<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">Saddle</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">wB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2svpp</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.5523655" y3="-1.94601083" z3="1.73100716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.17873433" y3="-1.13832433" z3="2.14824997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.91273202" y3="-2.14270709" z3="0.70698618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.51802481" y3="-1.56424733" z3="1.65524906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.60916488" y3="-3.21237674" z3="2.58335796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.06321166" y3="-4.0214446" z3="2.06601673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.65703745" y3="-3.55567384" z3="2.66798338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.01704309" y3="-3.0598019" z3="3.98625385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.9532001" y3="-2.7650683" z3="3.90947743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.03685638" y3="-4.03783137" z3="4.49788352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.75650375" y3="-2.03664879" z3="4.86550743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.82305188" y3="-2.31447867" z3="4.93342977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.68077159" y3="-1.02922998" z3="4.42407764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.17305499" y3="-2.0172927" z3="6.2473272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.24807983" y3="-1.29090846" z3="7.7224573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.86007318" y3="-2.31187261" z3="7.54759547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.6626281" y3="-1.31455045" z3="8.74793953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09438136" y3="-0.29402593" z3="7.63715797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.47515379" y3="0.73249755" z3="7.79982741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68585054" y3="-0.30906293" z3="6.60985329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01387918" y3="-0.58208012" z3="8.64770373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.44342228" y3="-1.58124574" z3="8.43977595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.43550566" y3="-0.64687245" z3="9.65606172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.13614882" y3="0.45877404" z3="8.67168165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.8362991" y3="0.20156586" z3="9.48670835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.70915923" y3="1.44495622" z3="8.93578681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.91599408" y3="0.57784403" z3="7.36314641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.28243042" y3="0.94725522" z3="6.53817996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.76142931" y3="1.27927942" z3="7.46789142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.32737762" y3="-0.40102026" z3="7.05658457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.54080595" y3="-2.95790566" z3="7.05709695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.74434852" y3="-2.43884099" z3="8.00890582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.33791463" y3="-0.99832105" z3="6.70722992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.1266603" y3="-0.20584996" z3="5.98055021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.80436832" y3="3.42598537" z3="8.11484962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.60266585" y3="3.74483848" z3="8.80823281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.67297909" y3="4.222767" z3="7.36302752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.86750861" y3="3.35448327" z3="8.69594305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.14295654" y3="2.09006362" z3="7.45653593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.06468948" y3="2.19740414" z3="6.85448664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.34000518" y3="1.82707634" z3="6.74642046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.3305593" y3="0.97052991" z3="8.47650871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08225823" y3="1.28870646" z3="9.22573552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40634754" y3="0.78681263" z3="9.05115472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.87556321" y3="-0.34735668" z3="7.95620265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.9907148" y3="-1.31917478" z3="8.76588227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.65985362" y3="-0.21127773" z3="7.17543024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.5524,-1.946,1.731;-5.1787,-1.1383,2.1482;-4.9127,-2.1427,.707;-3.518,-1.5642,1.6552;-4.6092,-3.2124,2.5834;-4.0632,-4.0214,2.066;-5.657,-3.5557,2.668;-4.017,-3.0598,3.9863;-2.9532,-2.7651,3.9095;-4.0369,-4.0378,4.4979;-4.7565,-2.0366,4.8655;-5.8231,-2.3145,4.9334;-4.6808,-1.0292,4.4241;-4.1731,-2.0173,6.2473;-2.2481,-1.2909,7.7225;-1.8601,-2.3119,7.5476;-2.6626,-1.3146,8.7479;-1.0944,-.294,7.6372;-1.4752,.7325,7.7998;-.6859,-.3091,6.6099;.0139,-.5821,8.6477;.4434,-1.5812,8.4398;-.4355,-.6469,9.6561;1.1361,.4588,8.6717;1.8363,.2016,9.4867;.7092,1.445,8.9358;1.916,.5778,7.3631;1.2824,.9473,6.5382;2.7614,1.2793,7.4679;2.3274,-.401,7.0566;-4.5408,-2.9579,7.0571;-4.7443,-2.4388,8.0089;-3.3379,-.9983,6.7072;-3.1267,-.2058,5.9806;-3.8044,3.426,8.1148;-4.6027,3.7448,8.8082;-3.673,4.2228,7.363;-2.8675,3.3545,8.6959;-4.143,2.0901,7.4565;-5.0647,2.1974,6.8545;-3.34,1.8271,6.7464;-4.3306,.9705,8.4765;-5.0823,1.2887,9.2257;-3.4063,.7868,9.0512;-4.8756,-.3474,7.9562;-4.9907,-1.3192,8.7659;-5.6599,-.2113,7.1754;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262920477020</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001836644381 0.000372886758 0.028958448402 0.008421107515</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119247745 0.000012773 0.000089581 0.000098536 0.000128092 0.000212377 0.000586911 0.000715104 0.000989800 0.001025617 0.001232985 0.001833579 0.002406506 0.003148311 0.003293047 0.003989381 0.004730364 0.005664556 0.006250024 0.006805595 0.008611848 0.011154083 0.012324617 0.013676376 0.016232435 0.018512436 0.019750171 0.022609480 0.025772709 0.029347965 0.029640919 0.032817984 0.033233979 0.035594348 0.038895592 0.039638468 0.042046990 0.042812727 0.046137680 0.047014182 0.047760185 0.050766875 0.052755721 0.053056841 0.053313399 0.056594520 0.057020682 0.059804491 0.065627282 0.066417430 0.068211210 0.069675487 0.072941117 0.075933916 0.076252499 0.077540106 0.077874567 0.080533176 0.081531971 0.086134735 0.092905769 0.096351251 0.098885706 0.104364282 0.108124708 0.110534165 0.112322573 0.112978045 0.115853213 0.117560717 0.126771861 0.131566352 0.134047011 0.136363261 0.142282862 0.144276113 0.148731201 0.151998495 0.154870750 0.160589014 0.169828120 0.173185154 0.177601229 0.187990589 0.193524027 0.202985827 0.205509683 0.216648330 0.222327356 0.232100620 0.246338195 0.276939332 0.296593665 0.313118533 0.345185067 0.376469368 0.391507937 0.419737758 0.468350866 0.532456883 0.553558410 0.587674419 0.606420152 0.608601782 0.626624650 0.698976862 0.745919170 0.758645404 0.768448311 0.770171509 0.773010249 0.779859848 0.783709701 0.792167949 0.794429905 0.798568897 0.801524401 0.826061591 0.827765948 0.833557229 0.840007363 0.844736522 0.852984264 0.876957428 0.879442657 0.900638058 0.901822597 0.907785442 0.919418223 0.925950462 0.933069512 0.933374488 1.068293882 1.102349580 1.286528603</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.55868993" y3="-1.94622698" z3="1.72797707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.18300775" y3="-1.13633754" z3="2.14403752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.9177922" y3="-2.14195907" z3="0.70329838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52291671" y3="-1.56790429" z3="1.65405429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.6209775" y3="-3.21203686" z3="2.58082162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.07812974" y3="-4.02342994" z3="2.06377268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.67025153" y3="-3.55112217" z3="2.66529973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.02744658" y3="-3.06125608" z3="3.9831923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96244417" y3="-2.7711728" z3="3.90490912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.05071617" y3="-4.0387815" z3="4.4956318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.75845069" y3="-2.03495692" z3="4.86495636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.82542172" y3="-2.30955944" z3="4.94128698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.68403414" y3="-1.02829443" z3="4.42120029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.16532428" y3="-2.01802445" z3="6.24421832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.23740022" y3="-1.28770287" z3="7.71902493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.84703948" y3="-2.31051949" z3="7.55914272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.6620449" y3="-1.30275935" z3="8.74052846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08272727" y3="-0.29071518" z3="7.63915922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4646079" y3="0.73631597" z3="7.79755368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.66780556" y3="-0.30740277" z3="6.61442508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02159786" y3="-0.57601592" z3="8.65526755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.45159446" y3="-1.57594097" z3="8.45185085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.43058645" y3="-0.6375788" z3="9.66263103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14489556" y3="0.46408061" z3="8.6789576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.84494195" y3="0.20692409" z3="9.49415758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.71905627" y3="1.45098216" z3="8.94225904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.92475779" y3="0.58128558" z3="7.37017685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.29178606" y3="0.95240328" z3="6.54555302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77212806" y3="1.28046498" z3="7.47440924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.33327536" y3="-0.39868493" z3="7.06326557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.53697452" y3="-2.95143817" z3="7.05942266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.76094164" y3="-2.41292601" z3="8.01126419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.31677347" y3="-1.00497037" z3="6.6913832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.09770185" y3="-0.22024141" z3="5.95825727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.80461836" y3="3.41789371" z3="8.11328861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.59961511" y3="3.74451424" z3="8.80695064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.6685134" y3="4.21129575" z3="7.35888659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.86737262" y3="3.3405607" z3="8.69296774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.15402649" y3="2.08353634" z3="7.45855253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.07750278" y3="2.19493783" z3="6.85997407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.3559278" y3="1.81177953" z3="6.74655614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.34360452" y3="0.96585109" z3="8.47905978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.09131834" y3="1.28561833" z3="9.23191584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41890887" y3="0.77516254" z3="9.05061593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.88808653" y3="-0.3455711" z3="7.95320521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.99742069" y3="-1.32341027" z3="8.75533993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.66439552" y3="-0.21732936" z3="7.16469264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.5587,-1.9462,1.728;-5.183,-1.1363,2.144;-4.9178,-2.142,.7033;-3.5229,-1.5679,1.6541;-4.621,-3.212,2.5808;-4.0781,-4.0234,2.0638;-5.6703,-3.5511,2.6653;-4.0274,-3.0613,3.9832;-2.9624,-2.7712,3.9049;-4.0507,-4.0388,4.4956;-4.7585,-2.035,4.865;-5.8254,-2.3096,4.9413;-4.684,-1.0283,4.4212;-4.1653,-2.018,6.2442;-2.2374,-1.2877,7.719;-1.847,-2.3105,7.5591;-2.662,-1.3028,8.7405;-1.0827,-.2907,7.6392;-1.4646,.7363,7.7976;-.6678,-.3074,6.6144;.0216,-.576,8.6553;.4516,-1.5759,8.4519;-.4306,-.6376,9.6626;1.1449,.4641,8.679;1.8449,.2069,9.4942;.7191,1.451,8.9423;1.9248,.5813,7.3702;1.2918,.9524,6.5456;2.7721,1.2805,7.4744;2.3333,-.3987,7.0633;-4.537,-2.9514,7.0594;-4.7609,-2.4129,8.0113;-3.3168,-1.005,6.6914;-3.0977,-.2202,5.9583;-3.8046,3.4179,8.1133;-4.5996,3.7445,8.807;-3.6685,4.2113,7.3589;-2.8674,3.3406,8.693;-4.154,2.0835,7.4586;-5.0775,2.1949,6.86;-3.3559,1.8118,6.7466;-4.3436,.9659,8.4791;-5.0913,1.2856,9.2319;-3.4189,.7752,9.0506;-4.8881,-.3456,7.9532;-4.9974,-1.3234,8.7553;-5.6644,-.2173,7.1647;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263088857555</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000848691667 0.000170823468 0.030491433098 0.008420689932</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119317082 -0.000039845 0.000078349 0.000089805 0.000127426 0.000203624 0.000548235 0.000704259 0.000989605 0.001024968 0.001232843 0.001826988 0.002389822 0.003155292 0.003289389 0.003980321 0.004707914 0.005691381 0.006287376 0.006783162 0.008685144 0.011236537 0.012435677 0.013676985 0.016310528 0.018522296 0.019749648 0.022754054 0.025772860 0.029354321 0.029649042 0.032818992 0.033233981 0.035599021 0.038906796 0.039638835 0.042036230 0.042819457 0.046182157 0.047015140 0.047814206 0.050764928 0.052755285 0.053056868 0.053313814 0.056595029 0.057021369 0.059804366 0.065625632 0.066417830 0.068214545 0.069675347 0.072942043 0.075934742 0.076253009 0.077541273 0.077874665 0.080534021 0.081531714 0.086140956 0.092915167 0.096352767 0.098885544 0.104393898 0.108124968 0.110540562 0.112323027 0.112979342 0.115856020 0.117559478 0.126797216 0.131589943 0.134046964 0.136365025 0.142284171 0.144277408 0.148735953 0.152000972 0.154870489 0.160588871 0.169828629 0.173185263 0.177602338 0.187991003 0.193523390 0.202986073 0.205510339 0.216652922 0.222339848 0.232100675 0.246355418 0.276938672 0.296617940 0.313119264 0.345209892 0.376486845 0.391510332 0.419747451 0.468350686 0.532458678 0.553558426 0.587674307 0.606420242 0.608602063 0.626626452 0.698987061 0.745922011 0.758645386 0.768450597 0.770178538 0.773020962 0.779874353 0.783710146 0.792171348 0.794429931 0.798573459 0.801526945 0.826068404 0.827767168 0.833557229 0.840007361 0.844747096 0.852994758 0.876957980 0.879444096 0.900638008 0.901837291 0.907789232 0.919419341 0.925954027 0.933069551 0.933391494 1.068386941 1.102373651 1.286537583</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.57012285" y3="-1.94642384" z3="1.72534984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.18654108" y3="-1.13110754" z3="2.14275989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.93365802" y3="-2.13961787" z3="0.70173748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53138813" y3="-1.57676767" z3="1.64836979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.64061286" y3="-3.21137634" z3="2.57894766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.10862117" y3="-4.02839432" z3="2.05928217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.69289396" y3="-3.53991977" z3="2.66889497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.03790918" y3="-3.06639648" z3="3.97813554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96993094" y3="-2.78882996" z3="3.89374254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.0700233" y3="-4.04318663" z3="4.49153821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.75207016" y3="-2.03098462" z3="4.8630477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.82179175" y3="-2.29381326" z3="4.94511578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.66944773" y3="-1.02545363" z3="4.41826969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15436116" y3="-2.01990095" z3="6.24083437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22876925" y3="-1.28586719" z3="7.71957427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.83669172" y3="-2.30813226" z3="7.56271173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.65657936" y3="-1.29977012" z3="8.73951957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.07486824" y3="-0.28719425" z3="7.64191674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45869003" y3="0.73994416" z3="7.79530155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65467425" y3="-0.30645967" z3="6.61932718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02542329" y3="-0.56788543" z3="8.66411759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.45639308" y3="-1.56867392" z3="8.46692425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.43091483" y3="-0.62514419" z3="9.66989434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14930639" y3="0.47180767" z3="8.6889186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.84620209" y3="0.21608842" z3="9.50732637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.7235343" y3="1.45977137" z3="8.94834599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.93441072" y3="0.58533754" z3="7.38290391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.30546512" y3="0.95679573" z3="6.55535571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78299876" y3="1.28273944" z3="7.48938692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.34199189" y3="-0.39593384" z3="7.07891697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.52569902" y3="-2.95468868" z3="7.05274912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.75716199" y3="-2.41601084" z3="8.00692259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.3072026" y3="-1.00637447" z3="6.69017894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.08490871" y3="-0.22429723" z3="5.95460131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.80284375" y3="3.41167528" z3="8.10947167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.59144941" y3="3.74153077" z3="8.80885893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.66708862" y3="4.20544734" z3="7.35552027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.86226182" y3="3.32778637" z3="8.68292197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.16383036" y3="2.08055204" z3="7.45469088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.09186911" y3="2.19718689" z3="6.86409906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.37311119" y3="1.80616332" z3="6.73557589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.34976354" y3="0.96163979" z3="8.47407772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0996731" y3="1.27662419" z3="9.22663011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.42496534" y3="0.77419489" z3="9.04626969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.88549913" y3="-0.35176473" z3="7.9442488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.99520276" y3="-1.32925473" z3="8.74829792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.66011922" y3="-0.2263235" z3="7.15376965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.5701,-1.9464,1.7253;-5.1865,-1.1311,2.1428;-4.9337,-2.1396,.7017;-3.5314,-1.5768,1.6484;-4.6406,-3.2114,2.5789;-4.1086,-4.0284,2.0593;-5.6929,-3.5399,2.6689;-4.0379,-3.0664,3.9781;-2.9699,-2.7888,3.8937;-4.07,-4.0432,4.4915;-4.7521,-2.031,4.863;-5.8218,-2.2938,4.9451;-4.6694,-1.0255,4.4183;-4.1544,-2.0199,6.2408;-2.2288,-1.2859,7.7196;-1.8367,-2.3081,7.5627;-2.6566,-1.2998,8.7395;-1.0749,-.2872,7.6419;-1.4587,.7399,7.7953;-.6547,-.3065,6.6193;.0254,-.5679,8.6641;.4564,-1.5687,8.4669;-.4309,-.6251,9.6699;1.1493,.4718,8.6889;1.8462,.2161,9.5073;.7235,1.4598,8.9483;1.9344,.5853,7.3829;1.3055,.9568,6.5554;2.783,1.2827,7.4894;2.342,-.3959,7.0789;-4.5257,-2.9547,7.0527;-4.7572,-2.416,8.0069;-3.3072,-1.0064,6.6902;-3.0849,-.2243,5.9546;-3.8028,3.4117,8.1095;-4.5914,3.7415,8.8089;-3.6671,4.2054,7.3555;-2.8623,3.3278,8.6829;-4.1638,2.0806,7.4547;-5.0919,2.1972,6.8641;-3.3731,1.8062,6.7356;-4.3498,.9616,8.4741;-5.0997,1.2766,9.2266;-3.425,.7742,9.0463;-4.8855,-.3518,7.9442;-4.9952,-1.3293,8.7483;-5.6601,-.2263,7.1538;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263127373973</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000793247083 0.000124928370 0.032210880445 0.008419542619</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119320813 0.000035253 0.000077894 0.000103118 0.000127261 0.000203751 0.000556228 0.000723360 0.000992738 0.001027366 0.001232873 0.001828671 0.002415053 0.003156072 0.003284602 0.003976761 0.004714826 0.005685254 0.006306021 0.006792829 0.008677931 0.011234961 0.012435105 0.013677344 0.016308033 0.018522163 0.019749574 0.022762024 0.025773030 0.029355220 0.029652127 0.032818975 0.033233983 0.035604415 0.038913749 0.039638859 0.042038865 0.042822773 0.046190910 0.047015291 0.047831689 0.050767308 0.052755975 0.053056958 0.053314099 0.056595703 0.057021432 0.059804932 0.065627454 0.066418281 0.068217899 0.069675776 0.072942070 0.075935865 0.076253049 0.077541232 0.077874668 0.080533890 0.081531770 0.086144109 0.092926387 0.096353267 0.098885445 0.104412013 0.108124908 0.110541237 0.112323130 0.112980805 0.115858842 0.117559582 0.126823372 0.131614142 0.134047137 0.136366433 0.142294002 0.144284304 0.148745161 0.152003230 0.154872034 0.160589717 0.169830912 0.173185578 0.177602371 0.187991521 0.193523358 0.202987299 0.205510289 0.216669103 0.222338662 0.232100640 0.246364208 0.276938470 0.296631431 0.313119794 0.345216552 0.376486720 0.391510771 0.419751497 0.468351192 0.532459910 0.553559142 0.587674742 0.606421756 0.608616176 0.626627160 0.699004626 0.745924655 0.758645451 0.768451203 0.770178641 0.773025918 0.779874347 0.783710758 0.792171340 0.794435367 0.798574314 0.801526971 0.826069802 0.827772814 0.833559770 0.840007345 0.844754610 0.852995113 0.876957968 0.879444864 0.900644032 0.901838291 0.907790385 0.919423032 0.925954630 0.933085700 0.933399915 1.068497617 1.102377264 1.286537744</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.58240664" y3="-1.9480337" z3="1.7224934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.18800878" y3="-1.12606444" z3="2.14293668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.95386999" y3="-2.13816205" z3="0.7010944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.54030745" y3="-1.58908773" z3="1.6392869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.66101006" y3="-3.21166356" z3="2.57739396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.14083206" y3="-4.03463741" z3="2.05502742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.7162482" y3="-3.52895919" z3="2.67386734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.04864812" y3="-3.07200324" z3="3.97301187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.97805562" y3="-2.80655897" z3="3.88227822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.08893288" y3="-4.0477495" z3="4.48780717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.74648922" y3="-2.02768781" z3="4.86021796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.81883091" y3="-2.27848484" z3="4.94720156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.65486728" y3="-1.02359386" z3="4.4138211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.14319106" y3="-2.0211617" z3="6.2357786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22095073" y3="-1.28514806" z3="7.71850615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.82668564" y3="-2.30695279" z3="7.5635968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.65209948" y3="-1.29940057" z3="8.73716683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.06873686" y3="-0.28424621" z3="7.64454568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4557243" y3="0.74228986" z3="7.79408563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.64365353" y3="-0.30455492" z3="6.62403048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02699293" y3="-0.56055277" z3="8.67277384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.4598891" y3="-1.5614871" z3="8.48072314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.43415867" y3="-0.61522963" z3="9.67649873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14975807" y3="0.4802781" z3="8.69996074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.84235511" y3="0.22810407" z3="9.52315041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72169397" y3="1.46881032" z3="8.95349744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.94205414" y3="0.58975448" z3="7.39790321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.31757121" y3="0.9580229" z3="6.56552911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78967375" y3="1.28794924" z3="7.50676819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.35187623" y3="-0.39232849" z3="7.09957653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.51238895" y3="-2.95785465" z3="7.04702891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.74913747" y3="-2.41780057" z3="8.00131438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.29565195" y3="-1.00802294" z3="6.68497405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.07480357" y3="-0.22343234" z3="5.95196309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.80154733" y3="3.40674986" z3="8.10665797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.58408124" y3="3.73514388" z3="8.81346797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.6711347" y3="4.20272627" z3="7.35408158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.85645323" y3="3.32008806" z3="8.67220131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.16896338" y3="2.07816183" z3="7.45058302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.1011243" y3="2.19774572" z3="6.86719224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.38393537" y3="1.80510841" z3="6.72486078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.3488492" y3="0.95660624" z3="8.46825285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.09768319" y3="1.26824991" z3="9.22354552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.42161792" y3="0.77070098" z3="9.03734736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.88255455" y3="-0.35699991" z3="7.93729797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.99104427" y3="-1.33558692" z3="8.73979591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.65467043" y3="-0.23370697" z3="7.14425745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.5824,-1.948,1.7225;-5.188,-1.1261,2.1429;-4.9539,-2.1382,.7011;-3.5403,-1.5891,1.6393;-4.661,-3.2117,2.5774;-4.1408,-4.0346,2.055;-5.7162,-3.529,2.6739;-4.0486,-3.072,3.973;-2.9781,-2.8066,3.8823;-4.0889,-4.0477,4.4878;-4.7465,-2.0277,4.8602;-5.8188,-2.2785,4.9472;-4.6549,-1.0236,4.4138;-4.1432,-2.0212,6.2358;-2.221,-1.2851,7.7185;-1.8267,-2.307,7.5636;-2.6521,-1.2994,8.7372;-1.0687,-.2842,7.6445;-1.4557,.7423,7.7941;-.6437,-.3046,6.624;.027,-.5606,8.6728;.4599,-1.5615,8.4807;-.4342,-.6152,9.6765;1.1498,.4803,8.7;1.8424,.2281,9.5232;.7217,1.4688,8.9535;1.9421,.5898,7.3979;1.3176,.958,6.5655;2.7897,1.2879,7.5068;2.3519,-.3923,7.0996;-4.5124,-2.9579,7.047;-4.7491,-2.4178,8.0013;-3.2957,-1.008,6.685;-3.0748,-.2234,5.952;-3.8015,3.4067,8.1067;-4.5841,3.7351,8.8135;-3.6711,4.2027,7.3541;-2.8565,3.3201,8.6722;-4.169,2.0782,7.4506;-5.1011,2.1977,6.8672;-3.3839,1.8051,6.7249;-4.3488,.9566,8.4683;-5.0977,1.2682,9.2235;-3.4216,.7707,9.0373;-4.8826,-.357,7.9373;-4.991,-1.3356,8.7398;-5.6547,-.2337,7.1443;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263155494368</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000316773370 0.000070204184 0.033065062594 0.008420362388</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119322580 0.000022778 0.000078883 0.000094830 0.000133355 0.000216916 0.000584738 0.000715436 0.000992396 0.001027199 0.001233406 0.001828701 0.002417221 0.003156497 0.003289505 0.003982662 0.004715748 0.005695260 0.006305983 0.006793269 0.008677746 0.011237130 0.012436441 0.013677528 0.016313103 0.018522083 0.019750954 0.022768753 0.025772984 0.029355537 0.029653532 0.032819097 0.033233974 0.035604595 0.038914808 0.039638946 0.042039146 0.042824557 0.046193555 0.047015296 0.047835080 0.050768865 0.052755877 0.053056937 0.053313901 0.056595543 0.057021596 0.059804943 0.065629354 0.066418207 0.068218919 0.069675736 0.072942186 0.075935753 0.076253485 0.077541233 0.077875171 0.080533859 0.081531906 0.086143878 0.092928277 0.096353545 0.098885487 0.104419588 0.108124641 0.110541052 0.112323158 0.112981016 0.115859463 0.117559686 0.126831236 0.131618478 0.134047161 0.136366328 0.142296954 0.144286359 0.148745322 0.152008045 0.154873982 0.160590040 0.169830686 0.173186588 0.177607239 0.187992070 0.193523420 0.202987363 0.205510311 0.216673250 0.222356649 0.232100303 0.246370375 0.276939361 0.296630956 0.313122747 0.345216395 0.376486750 0.391511407 0.419751486 0.468351139 0.532460549 0.553559237 0.587676941 0.606422083 0.608620027 0.626627069 0.699004799 0.745924746 0.758645667 0.768451238 0.770178562 0.773026081 0.779876077 0.783710975 0.792174133 0.794441192 0.798574419 0.801526996 0.826070035 0.827773316 0.833559806 0.840007394 0.844757986 0.852995919 0.876961319 0.879444867 0.900643941 0.901838358 0.907791117 0.919424019 0.925954722 0.933088294 0.933405539 1.068499534 1.102380005 1.286537296</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.59592354" y3="-1.95208249" z3="1.71817366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.19094306" y3="-1.12342271" z3="2.14057209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.97508885" y3="-2.14030174" z3="0.6992508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.55081846" y3="-1.60360555" z3="1.62836098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.68219529" y3="-3.21334107" z3="2.57585751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.17389712" y3="-4.04258579" z3="2.05172061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.74007178" y3="-3.51947245" z3="2.67952104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.05974107" y3="-3.07761081" z3="3.96741041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.98669795" y3="-2.82480079" z3="3.8695914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.10843102" y3="-4.0515312" z3="4.48490718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.74028741" y3="-2.02320237" z3="4.85595735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.81531839" y3="-2.26112066" z3="4.94801174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.63910377" y3="-1.02099621" z3="4.40744883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.13268569" y3="-2.0210996" z3="6.22965217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.06308215" y3="-0.28055009" z3="7.64625773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45330177" y3="0.74524979" z3="7.79243225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02789439" y3="-0.55280823" z3="8.68071317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.46284557" y3="-1.55381603" z3="8.49371705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14956039" y3="0.48917297" z3="8.71091267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.83734575" y3="0.24059307" z3="9.53924595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.71914422" y3="1.47826286" z3="8.95827293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.94985183" y3="0.5945417" z3="7.41339358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.33021973" y3="0.95899812" z3="6.57570292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.7961009" y3="1.29401069" z3="7.52491922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.36256263" y3="-0.38826328" z3="7.12139437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.4994132" y3="-2.96075606" z3="7.03841975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.73960004" y3="-2.42287354" z3="7.99365029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.28733679" y3="-1.00739635" z3="6.6817791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.06733622" y3="-0.22072015" z3="5.95070248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.80009719" y3="3.40259828" z3="8.10542019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.58032272" y3="3.72988164" z3="8.81515772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.67185784" y3="4.19985638" z3="7.35377141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.85332996" y3="3.31475205" z3="8.66773728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.16956679" y3="2.07515734" z3="7.44839389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.10245283" y3="2.19605934" z3="6.86671739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.38577772" y3="1.80262241" z3="6.72123433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.34868643" y3="0.9522722" z3="8.46469735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.09991842" y3="1.26111824" z3="9.21851879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.42255918" y3="0.76846243" z3="9.03594374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.87713777" y3="-0.36231033" z3="7.93115548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.98491472" y3="-1.34188912" z3="8.7330626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.64864709" y3="-0.24011188" z3="7.13740462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.5959,-1.9521,1.7182;-5.1909,-1.1234,2.1406;-4.9751,-2.1403,.6993;-3.5508,-1.6036,1.6284;-4.6822,-3.2133,2.5759;-4.1739,-4.0426,2.0517;-5.7401,-3.5195,2.6795;-4.0597,-3.0776,3.9674;-2.9867,-2.8248,3.8696;-4.1084,-4.0515,4.4849;-4.7403,-2.0232,4.856;-5.8153,-2.2611,4.948;-4.6391,-1.021,4.4074;-4.1327,-2.0211,6.2297;-2.2132,-1.2844,7.7156;-1.8164,-2.3048,7.559;-2.646,-1.3022,8.7334;-1.0631,-.2806,7.6463;-1.4533,.7452,7.7924;-.6326,-.301,6.628;.0279,-.5528,8.6807;.4628,-1.5538,8.4937;-.4383,-.6052,9.6822;1.1496,.4892,8.7109;1.8373,.2406,9.5392;.7191,1.4783,8.9583;1.9499,.5945,7.4134;1.3302,.959,6.5757;2.7961,1.294,7.5249;2.3626,-.3883,7.1214;-4.4994,-2.9608,7.0384;-4.7396,-2.4229,7.9937;-3.2873,-1.0074,6.6818;-3.0673,-.2207,5.9507;-3.8001,3.4026,8.1054;-4.5803,3.7299,8.8152;-3.6719,4.1999,7.3538;-2.8533,3.3148,8.6677;-4.1696,2.0752,7.4484;-5.1025,2.1961,6.8667;-3.3858,1.8026,6.7212;-4.3487,.9523,8.4647;-5.0999,1.2611,9.2185;-3.4226,.7685,9.0359;-4.8771,-.3623,7.9312;-4.9849,-1.3419,8.7331;-5.6486,-.2401,7.1374;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263179379654</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000372277559 0.000079006358 0.032581440504 0.008418996896</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119322368 0.000040076 0.000076261 0.000105128 0.000131256 0.000212541 0.000577510 0.000717855 0.000994009 0.001027527 0.001233407 0.001828989 0.002418966 0.003157602 0.003290358 0.003983794 0.004718560 0.005700001 0.006306187 0.006793468 0.008677718 0.011238871 0.012437067 0.013678080 0.016316976 0.018521814 0.019750758 0.022770424 0.025772915 0.029355686 0.029653688 0.032818949 0.033233955 0.035604884 0.038914927 0.039638917 0.042039149 0.042824670 0.046193768 0.047015262 0.047836270 0.050768881 0.052755833 0.053056915 0.053313694 0.056595721 0.057021465 0.059804957 0.065630245 0.066418196 0.068219295 0.069675281 0.072941985 0.075935626 0.076253143 0.077541396 0.077875391 0.080533675 0.081531857 0.086143967 0.092928652 0.096353534 0.098885500 0.104421774 0.108124483 0.110541488 0.112323166 0.112981021 0.115859453 0.117559669 0.126833119 0.131620736 0.134047180 0.136366386 0.142297383 0.144287563 0.148746586 0.152007685 0.154874091 0.160590125 0.169830922 0.173186400 0.177606871 0.187992568 0.193523608 0.202987774 0.205511050 0.216679021 0.222354731 0.232100180 0.246370606 0.276939603 0.296631164 0.313125052 0.345216760 0.376487010 0.391511453 0.419752407 0.468351206 0.532462852 0.553559225 0.587676993 0.606422087 0.608620277 0.626627085 0.699005374 0.745925328 0.758645629 0.768451752 0.770178607 0.773027251 0.779876279 0.783710860 0.792174086 0.794444577 0.798574518 0.801526994 0.826070024 0.827773758 0.833559661 0.840007386 0.844758865 0.852996104 0.876961818 0.879445181 0.900644358 0.901840138 0.907791141 0.919424034 0.925955210 0.933091280 0.933406663 1.068500344 1.102386290 1.286538599</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="-4.6093035" y3="-1.95736684" z3="1.71315002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.19317405" y3="-1.12169765" z3="2.13736438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.99684827" y3="-2.14406753" z3="0.69708118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.56128257" y3="-1.61972628" z3="1.61590632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.70298069" y3="-3.21569057" z3="2.57438353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.20647856" y3="-4.05128082" z3="2.04905483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.76326657" y3="-3.51074098" z3="2.68532699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.07075664" y3="-3.08310053" z3="3.96183296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.99567463" y3="-2.84229814" z3="3.85702789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.12710913" y3="-4.0549255" z3="4.48237707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.73478028" y3="-2.01910518" z3="4.85110129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.81216781" y3="-2.24445775" z3="4.94766037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.62412191" y3="-1.01898862" z3="4.40026763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.12295945" y3="-2.021086" z3="6.22303586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.20586586" y3="-1.28378256" z3="7.71252817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.80647792" y3="-2.30326177" z3="7.55533638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.64119535" y3="-1.3040287" z3="8.72933155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.0579425" y3="-0.27718682" z3="7.64774505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45151017" y3="0.74778331" z3="7.79081097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.62221498" y3="-0.29763306" z3="6.63172765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02817774" y3="-0.54550095" z3="8.68831019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.46562392" y3="-1.54623387" z3="8.50581429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.44323491" y3="-0.59643931" z3="9.68746292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14806365" y3="0.49827353" z3="8.7222134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.83090264" y3="0.25350465" z3="9.5557604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.7145908" y3="1.48752768" z3="8.96352816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.9565479" y3="0.60045728" z3="7.42955144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.34168102" y3="0.96055939" z3="6.586483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.80069473" y3="1.3019996" z3="7.54402266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.37308385" y3="-0.38260437" z3="7.14392066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.48811408" y3="-2.96269245" z3="7.03032205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.7316271" y3="-2.42521822" z3="7.98632251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.27822097" y3="-1.00750404" z3="6.67655467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.05894977" y3="-0.21880732" z3="5.9475142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.79769702" y3="3.39853098" z3="8.10554279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.57504729" y3="3.72397761" z3="8.81940033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.67275465" y3="4.19762652" z3="7.35531181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.84846619" y3="3.30946142" z3="8.66369902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.16970842" y3="2.07262801" z3="7.44665985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.10472088" y3="2.19497221" z3="6.86845444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.38850285" y3="1.80148756" z3="6.71603374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.34550996" y3="0.94754674" z3="8.46114754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.09657691" y3="1.25356719" z3="9.21643839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41817504" y3="0.76427661" z3="9.03084996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.87196225" y3="-0.36679094" z3="7.9252171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.97906434" y3="-1.34784671" z3="8.72531567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.64240682" y3="-0.24477953" z3="7.13045056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.6093,-1.9574,1.7132;-5.1932,-1.1217,2.1374;-4.9968,-2.1441,.6971;-3.5613,-1.6197,1.6159;-4.703,-3.2157,2.5744;-4.2065,-4.0513,2.0491;-5.7633,-3.5107,2.6853;-4.0708,-3.0831,3.9618;-2.9957,-2.8423,3.857;-4.1271,-4.0549,4.4824;-4.7348,-2.0191,4.8511;-5.8122,-2.2445,4.9477;-4.6241,-1.019,4.4003;-4.123,-2.0211,6.223;-2.2059,-1.2838,7.7125;-1.8065,-2.3033,7.5553;-2.6412,-1.304,8.7293;-1.0579,-.2772,7.6477;-1.4515,.7478,7.7908;-.6222,-.2976,6.6317;.0282,-.5455,8.6883;.4656,-1.5462,8.5058;-.4432,-.5964,9.6875;1.1481,.4983,8.7222;1.8309,.2535,9.5558;.7146,1.4875,8.9635;1.9565,.6005,7.4296;1.3417,.9606,6.5865;2.8007,1.302,7.544;2.3731,-.3826,7.1439;-4.4881,-2.9627,7.0303;-4.7316,-2.4252,7.9863;-3.2782,-1.0075,6.6766;-3.0589,-.2188,5.9475;-3.7977,3.3985,8.1055;-4.575,3.724,8.8194;-3.6728,4.1976,7.3553;-2.8485,3.3095,8.6637;-4.1697,2.0726,7.4467;-5.1047,2.195,6.8685;-3.3885,1.8015,6.716;-4.3455,.9475,8.4611;-5.0966,1.2536,9.2164;-3.4182,.7643,9.0308;-4.872,-.3668,7.9252;-4.9791,-1.3478,8.7253;-5.6424,-.2448,7.1305;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263200662658</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000295666195 0.000062185914 0.033122734019 0.008418371687</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001521986646 0.001014657764</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.119322236 0.000033927 0.000085569 0.000094670 0.000137254 0.000214810 0.000581157 0.000717765 0.000994010 0.001027583 0.001233426 0.001829006 0.002419684 0.003157742 0.003290524 0.003984145 0.004721131 0.005703649 0.006306187 0.006793649 0.008677800 0.011238981 0.012437574 0.013678169 0.016317355 0.018521473 0.019750711 0.022771608 0.025772851 0.029355721 0.029653831 0.032818812 0.033233931 0.035604999 0.038915136 0.039638939 0.042039356 0.042824672 0.046194043 0.047015232 0.047836457 0.050768965 0.052755964 0.053056823 0.053313136 0.056595422 0.057021378 0.059804726 0.065630453 0.066418219 0.068219190 0.069674014 0.072941802 0.075935489 0.076252808 0.077541390 0.077875675 0.080533451 0.081531803 0.086143776 0.092928986 0.096353518 0.098885509 0.104423028 0.108124305 0.110541218 0.112323127 0.112981025 0.115859529 0.117559659 0.126834148 0.131621372 0.134047179 0.136366244 0.142297313 0.144287810 0.148746565 0.152007809 0.154874141 0.160590262 0.169830639 0.173186427 0.177606293 0.187992708 0.193523606 0.202987639 0.205511073 0.216673914 0.222358494 0.232097566 0.246370793 0.276940100 0.296631359 0.313124153 0.345217258 0.376487511 0.391511561 0.419753018 0.468351103 0.532462656 0.553559222 0.587677488 0.606422083 0.608620621 0.626627033 0.699005354 0.745925397 0.758645591 0.768451802 0.770178681 0.773027244 0.779876671 0.783710800 0.792174293 0.794445176 0.798574581 0.801526982 0.826070079 0.827773311 0.833559486 0.840007373 0.844759097 0.852995993 0.876961963 0.879445113 0.900644439 0.901840164 0.907791207 0.919424162 0.925955118 0.933091518 0.933407018 1.068501434 1.102386846 1.286538149</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.62248344" y3="-1.96404183" z3="1.70763706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.19532768" y3="-1.12119491" z3="2.13264775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.01777719" y3="-2.14978564" z3="0.69440867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.57166885" y3="-1.63739827" z3="1.60332314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.72408659" y3="-3.218767" z3="2.57327987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.23960129" y3="-4.06114836" z3="2.04751527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.78677592" y3="-3.50229192" z3="2.69150841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.08223769" y3="-3.08873298" z3="3.95655503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.00496746" y3="-2.86086948" z3="3.84470128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.14708432" y3="-4.05799427" z3="4.48094003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.72889664" y3="-2.01397766" z3="4.84570223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.80884707" y3="-2.22574297" z3="4.94675775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.60786448" y3="-1.01632624" z3="4.39206558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.11336533" y3="-2.02009836" z3="6.2160643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.19819669" y3="-1.28339267" z3="7.70840504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.7964767" y3="-2.30150159" z3="7.54892539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.63503664" y3="-1.30758424" z3="8.72438813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.05225725" y3="-0.27413002" z3="7.64865207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44869297" y3="0.75003926" z3="7.78920897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.61135655" y3="-0.29404956" z3="6.63485276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02906248" y3="-0.53924699" z3="8.69505528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.46904091" y3="-1.53955094" z3="8.51640574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.44746843" y3="-0.5894182" z3="9.69181789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14709082" y3="0.5063823" z3="8.73327452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.82510496" y3="0.26482422" z3="9.57166153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.71058499" y3="1.49554182" z3="8.9693944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.96349588" y3="0.60653827" z3="7.44547429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.35322529" y3="0.9628368" z3="6.59749114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.8054423" y3="1.31019825" z3="7.56321048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.38388578" y3="-0.37646537" z3="7.16541947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.47674308" y3="-2.96427097" z3="7.02098901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.72289461" y3="-2.42863933" z3="7.97832694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.26984591" y3="-1.00656492" z3="6.67207621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.05102376" y3="-0.21605167" z3="5.94487919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.797319" y3="3.39572918" z3="8.10670624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.57433789" y3="3.7192197" z3="8.82161243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.67355021" y3="4.19624307" z3="7.3578155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.84771757" y3="3.30645194" z3="8.66393662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.16865108" y3="2.07072345" z3="7.44589267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.103835" y3="2.19331529" z3="6.86828711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.38763518" y3="1.80147672" z3="6.71458011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.3433532" y3="0.94376571" z3="8.4584454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.09613429" y3="1.2469652" z3="9.21303768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4166732" y3="0.76179812" z3="9.0294054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.86596147" y3="-0.37086656" z3="7.91968483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.97226606" y3="-1.35336797" z3="8.7184795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.63600674" y3="-0.2492411" z3="7.12445353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.6225,-1.964,1.7076;-5.1953,-1.1212,2.1326;-5.0178,-2.1498,.6944;-3.5717,-1.6374,1.6033;-4.7241,-3.2188,2.5733;-4.2396,-4.0611,2.0475;-5.7868,-3.5023,2.6915;-4.0822,-3.0887,3.9566;-3.005,-2.8609,3.8447;-4.1471,-4.058,4.4809;-4.7289,-2.014,4.8457;-5.8088,-2.2257,4.9468;-4.6079,-1.0163,4.3921;-4.1134,-2.0201,6.2161;-2.1982,-1.2834,7.7084;-1.7965,-2.3015,7.5489;-2.635,-1.3076,8.7244;-1.0523,-.2741,7.6487;-1.4487,.75,7.7892;-.6114,-.294,6.6349;.0291,-.5392,8.6951;.469,-1.5396,8.5164;-.4475,-.5894,9.6918;1.1471,.5064,8.7333;1.8251,.2648,9.5717;.7106,1.4955,8.9694;1.9635,.6065,7.4455;1.3532,.9628,6.5975;2.8054,1.3102,7.5632;2.3839,-.3765,7.1654;-4.4767,-2.9643,7.021;-4.7229,-2.4286,7.9783;-3.2698,-1.0066,6.6721;-3.051,-.2161,5.9449;-3.7973,3.3957,8.1067;-4.5743,3.7192,8.8216;-3.6736,4.1962,7.3578;-2.8477,3.3065,8.6639;-4.1687,2.0707,7.4459;-5.1038,2.1933,6.8683;-3.3876,1.8015,6.7146;-4.3434,.9438,8.4584;-5.0961,1.247,9.213;-3.4167,.7618,9.0294;-4.866,-.3709,7.9197;-4.9723,-1.3534,8.7185;-5.636,-.2492,7.1245;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263219562426</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000389507454 0.000071764773 0.031687156547 0.008422662685</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119322154 0.000045250 0.000071826 0.000103692 0.000138790 0.000212990 0.000580429 0.000718514 0.000994103 0.001028298 0.001233419 0.001829048 0.002420955 0.003157878 0.003290695 0.003984494 0.004722179 0.005705540 0.006306304 0.006793587 0.008677771 0.011239192 0.012437606 0.013678361 0.016318159 0.018521116 0.019750688 0.022772153 0.025772778 0.029355716 0.029653834 0.032818705 0.033233893 0.035605146 0.038915183 0.039638931 0.042039204 0.042824598 0.046194011 0.047015176 0.047836763 0.050768906 0.052755992 0.053056725 0.053312556 0.056595349 0.057021160 0.059804436 0.065630482 0.066418200 0.068219134 0.069673051 0.072941405 0.075935186 0.076252364 0.077541427 0.077875654 0.080533167 0.081531767 0.086143665 0.092929013 0.096353491 0.098885518 0.104423434 0.108124024 0.110541190 0.112323051 0.112981009 0.115859499 0.117559657 0.126834354 0.131622028 0.134047167 0.136366161 0.142297259 0.144287891 0.148746988 0.152007301 0.154874134 0.160590216 0.169830393 0.173186091 0.177606185 0.187992764 0.193523530 0.202987547 0.205511379 0.216673445 0.222355745 0.232096260 0.246369663 0.276939985 0.296631115 0.313124680 0.345217237 0.376487562 0.391511580 0.419753447 0.468351047 0.532463211 0.553559190 0.587677416 0.606422084 0.608620711 0.626627082 0.699005395 0.745925449 0.758645534 0.768451912 0.770178893 0.773027282 0.779876762 0.783710639 0.792174262 0.794445823 0.798574535 0.801527005 0.826070090 0.827773100 0.833559199 0.840007357 0.844759240 0.852996012 0.876961606 0.879445036 0.900644487 0.901840816 0.907791178 0.919424167 0.925955214 0.933092099 0.933407102 1.068501429 1.102387439 1.286537746</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.63655437" y3="-1.97144994" z3="1.70164553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.19817516" y3="-1.12167928" z3="2.12786223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.04067139" y3="-2.15664384" z3="0.6917381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.58334776" y3="-1.65544035" z3="1.58902691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.74439144" y3="-3.22220041" z3="2.57215587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.27128845" y3="-4.07076614" z3="2.04614738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.80886803" y3="-3.49526195" z3="2.69801694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.09282791" y3="-3.09372253" z3="3.9510359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.0142736" y3="-2.87681777" z3="3.83196572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.16403054" y3="-4.06025127" z3="4.47931484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.72370096" y3="-2.00998415" z3="4.84003685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.80543695" y3="-2.20983627" z3="4.94528301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.59390105" y3="-1.01480449" z3="4.38372274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.10450105" y3="-2.0196089" z3="6.20883259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.19109054" y3="-1.28316379" z3="7.70400455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.78671731" y3="-2.30006987" z3="7.54307496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.63011721" y3="-1.31067242" z3="8.71903591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.04735731" y3="-0.27108456" z3="7.64937107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44711091" y3="0.75218687" z3="7.78722691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.60111625" y3="-0.29047571" z3="6.6378895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02894353" y3="-0.53272693" z3="8.70186952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.47182152" y3="-1.53243943" z3="8.52704378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.45296637" y3="-0.58244614" z3="9.69608541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14470625" y3="0.51513219" z3="8.7448802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.81757836" y3="0.27702852" z3="9.58842235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.70470749" y3="1.5040616" z3="8.97556826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.96957187" y3="0.61351034" z3="7.46232773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.3641298" y3="0.96555202" z3="6.60908373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.80885396" y3="1.3197586" z3="7.58363615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.39448398" y3="-0.36924932" z3="7.18821058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.4665723" y3="-2.96560071" z3="7.01221289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.71518891" y3="-2.43076271" z3="7.97049941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.26143488" y3="-1.00637112" z3="6.66627525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.04308055" y3="-0.2141527" z3="5.94083989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.79409222" y3="3.39251032" z3="8.10864609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.56891979" y3="3.71388191" z3="8.82715962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.67306508" y3="4.19510892" z3="7.36151252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.8424357" y3="3.30192575" z3="8.66252469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.16727197" y3="2.06918099" z3="7.44520297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.1041263" y3="2.19331625" z3="6.87033753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.3881268" y3="1.80168885" z3="6.71100717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.33941429" y3="0.93968421" z3="8.45540301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.09211563" y3="1.24005226" z3="9.21129481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41189399" y3="0.75773619" z3="9.02515677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.86035158" y3="-0.37439794" z3="7.91386922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.96611557" y3="-1.35842934" z3="8.71085738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.62963063" y3="-0.2524685" z3="7.11803739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.6366,-1.9714,1.7016;-5.1982,-1.1217,2.1279;-5.0407,-2.1566,.6917;-3.5833,-1.6554,1.589;-4.7444,-3.2222,2.5722;-4.2713,-4.0708,2.0461;-5.8089,-3.4953,2.698;-4.0928,-3.0937,3.951;-3.0143,-2.8768,3.832;-4.164,-4.0603,4.4793;-4.7237,-2.01,4.84;-5.8054,-2.2098,4.9453;-4.5939,-1.0148,4.3837;-4.1045,-2.0196,6.2088;-2.1911,-1.2832,7.704;-1.7867,-2.3001,7.5431;-2.6301,-1.3107,8.719;-1.0474,-.2711,7.6494;-1.4471,.7522,7.7872;-.6011,-.2905,6.6379;.0289,-.5327,8.7019;.4718,-1.5324,8.527;-.453,-.5824,9.6961;1.1447,.5151,8.7449;1.8176,.277,9.5884;.7047,1.5041,8.9756;1.9696,.6135,7.4623;1.3641,.9656,6.6091;2.8089,1.3198,7.5836;2.3945,-.3692,7.1882;-4.4666,-2.9656,7.0122;-4.7152,-2.4308,7.9705;-3.2614,-1.0064,6.6663;-3.0431,-.2142,5.9408;-3.7941,3.3925,8.1086;-4.5689,3.7139,8.8272;-3.6731,4.1951,7.3615;-2.8424,3.3019,8.6625;-4.1673,2.0692,7.4452;-5.1041,2.1933,6.8703;-3.3881,1.8017,6.711;-4.3394,.9397,8.4554;-5.0921,1.2401,9.2113;-3.4119,.7577,9.0252;-4.8604,-.3744,7.9139;-4.9661,-1.3584,8.7109;-5.6296,-.2525,7.118;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263236612319</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000276323709 0.000050803517 0.034294694288 0.008415421312</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001628524753 0.001085683169</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.119322054 -0.000001470 0.000096128 0.000107275 0.000157515 0.000213578 0.000583335 0.000719478 0.000994103 0.001030599 0.001233411 0.001829133 0.002421477 0.003157849 0.003290859 0.003984663 0.004722455 0.005706678 0.006306156 0.006793509 0.008677744 0.011239167 0.012437912 0.013678510 0.016318094 0.018520694 0.019750690 0.022772402 0.025772696 0.029355698 0.029653846 0.032818551 0.033233852 0.035605154 0.038915215 0.039638919 0.042039126 0.042824552 0.046194032 0.047015121 0.047836735 0.050768844 0.052756014 0.053056560 0.053311808 0.056595003 0.057020957 0.059804133 0.065630399 0.066418137 0.068219112 0.069671459 0.072941048 0.075934830 0.076251959 0.077541462 0.077875810 0.080532849 0.081531710 0.086143501 0.092929046 0.096353460 0.098885548 0.104423720 0.108123747 0.110540888 0.112322951 0.112980984 0.115859496 0.117559654 0.126834461 0.131622147 0.134047192 0.136365989 0.142297032 0.144287865 0.148746975 0.152006869 0.154874111 0.160590160 0.169830039 0.173185736 0.177605797 0.187992752 0.193523459 0.202987372 0.205511246 0.216667367 0.222357086 0.232093458 0.246368103 0.276939886 0.296631843 0.313123402 0.345217331 0.376487867 0.391511720 0.419754156 0.468350946 0.532463029 0.553559151 0.587677553 0.606422092 0.608620786 0.626627030 0.699005306 0.745925643 0.758645454 0.768451932 0.770179027 0.773027300 0.779876870 0.783710803 0.792174471 0.794445133 0.798574577 0.801526983 0.826070089 0.827772445 0.833559095 0.840007338 0.844759487 0.852995982 0.876960960 0.879444969 0.900644730 0.901841012 0.907791196 0.919424164 0.925955075 0.933091769 0.933407199 1.068501432 1.102387570 1.286537288</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.64673311" y3="-1.97995882" z3="1.69586839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.19647135" y3="-1.12190994" z3="2.12131137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.05754154" y3="-2.16410135" z3="0.68859211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.59031336" y3="-1.67672436" z3="1.57733065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.76551069" y3="-3.226374" z3="2.57160619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.30558314" y3="-4.08302005" z3="2.04640526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.83292849" y3="-3.48574853" z3="2.70394799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.1053447" y3="-3.10084614" z3="3.94664178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.02394705" y3="-2.89963118" z3="3.82129426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.18778275" y3="-4.06425223" z3="4.47964835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.71709463" y3="-2.00394648" z3="4.83376374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.80196669" y3="-2.18756691" z3="4.94289431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.57427069" y3="-1.01195621" z3="4.37371308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.09520078" y3="-2.0177306" z3="6.20138993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.18401839" y3="-1.28260034" z3="7.70015236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.77735144" y3="-2.29813424" z3="7.53675129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.62471332" y3="-1.31421499" z3="8.71429405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.0423087" y3="-0.26793569" z3="7.65077378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4446362" y3="0.75427225" z3="7.78827481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.59225262" y3="-0.28515113" z3="6.64101918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0304048" y3="-0.52819456" z3="8.70707277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.47575326" y3="-1.5269264" z3="8.53348525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.4552541" y3="-0.57935674" z3="9.69929945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14394851" y3="0.52180685" z3="8.75493249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.81340821" y3="0.28518321" z3="9.6014001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.70111927" y3="1.50984542" z3="8.98345688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97430152" y3="0.62159767" z3="7.47624656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37194403" y3="0.97166908" z3="6.62022822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81130606" y3="1.32994483" z3="7.6009233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.40268903" y3="-0.36019984" z3="7.20464026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.45628146" y3="-2.96617649" z3="7.00224555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.707588" y3="-2.43324721" z3="7.96176244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.25332233" y3="-1.00484868" z3="6.66174339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.03510248" y3="-0.21064308" z3="5.9384517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.79464121" y3="3.39051618" z3="8.11198254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.57120383" y3="3.70942263" z3="8.82930917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.67322006" y3="4.19459837" z3="7.36657015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.8442124" y3="3.30034458" z3="8.66749135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.16462413" y3="2.06791596" z3="7.44574537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.10047692" y3="2.19161412" z3="6.86959167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.38399325" y3="1.80308228" z3="6.71250635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.33680427" y3="0.93626966" z3="8.45348332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.09126337" y3="1.23401685" z3="9.20856106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41016851" y3="0.75472286" z3="9.02464759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.85470046" y3="-0.3775226" z3="7.90846525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.96031213" y3="-1.36334699" z3="8.70351706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.6232202" y3="-0.25521974" z3="7.11191971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.6467,-1.98,1.6959;-5.1965,-1.1219,2.1213;-5.0575,-2.1641,.6886;-3.5903,-1.6767,1.5773;-4.7655,-3.2264,2.5716;-4.3056,-4.083,2.0464;-5.8329,-3.4857,2.7039;-4.1053,-3.1008,3.9466;-3.0239,-2.8996,3.8213;-4.1878,-4.0643,4.4796;-4.7171,-2.0039,4.8338;-5.802,-2.1876,4.9429;-4.5743,-1.012,4.3737;-4.0952,-2.0177,6.2014;-2.184,-1.2826,7.7002;-1.7774,-2.2981,7.5368;-2.6247,-1.3142,8.7143;-1.0423,-.2679,7.6508;-1.4446,.7543,7.7883;-.5923,-.2852,6.641;.0304,-.5282,8.7071;.4758,-1.5269,8.5335;-.4553,-.5794,9.6993;1.1439,.5218,8.7549;1.8134,.2852,9.6014;.7011,1.5098,8.9835;1.9743,.6216,7.4762;1.3719,.9717,6.6202;2.8113,1.3299,7.6009;2.4027,-.3602,7.2046;-4.4563,-2.9662,7.0022;-4.7076,-2.4332,7.9618;-3.2533,-1.0048,6.6617;-3.0351,-.2106,5.9385;-3.7946,3.3905,8.112;-4.5712,3.7094,8.8293;-3.6732,4.1946,7.3666;-2.8442,3.3003,8.6675;-4.1646,2.0679,7.4457;-5.1005,2.1916,6.8696;-3.384,1.8031,6.7125;-4.3368,.9363,8.4535;-5.0913,1.234,9.2086;-3.4102,.7547,9.0246;-4.8547,-.3775,7.9085;-4.9603,-1.3633,8.7035;-5.6232,-.2552,7.1119;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263250709281</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000737239044 0.000146033438 0.028681704028 0.008423112142</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119321913 -0.000086287 0.000092253 0.000126305 0.000210450 0.000246660 0.000583497 0.000729486 0.000995002 0.001041831 0.001233675 0.001829740 0.002422255 0.003159053 0.003291570 0.003985037 0.004722343 0.005707844 0.006306055 0.006793393 0.008677997 0.011239159 0.012438116 0.013678699 0.016318264 0.018520716 0.019750612 0.022772360 0.025772639 0.029355681 0.029653839 0.032818794 0.033233826 0.035605318 0.038915165 0.039638907 0.042038968 0.042824900 0.046194097 0.047015106 0.047837355 0.050768734 0.052756020 0.053056412 0.053311044 0.056594937 0.057021037 0.059803757 0.065631235 0.066418412 0.068220562 0.069675000 0.072941937 0.075934500 0.076252064 0.077541777 0.077875752 0.080532993 0.081531757 0.086143384 0.092928991 0.096353465 0.098885673 0.104423710 0.108123947 0.110540955 0.112322976 0.112981131 0.115859720 0.117559740 0.126834360 0.131622575 0.134047403 0.136366110 0.142297158 0.144288678 0.148750501 0.152006812 0.154874120 0.160590098 0.169830305 0.173186930 0.177617306 0.187992751 0.193524446 0.202987126 0.205511283 0.216696112 0.222353958 0.232115727 0.246369213 0.276942613 0.296632234 0.313129292 0.345217868 0.376487714 0.391513108 0.419756713 0.468350985 0.532464051 0.553559161 0.587679240 0.606422130 0.608620803 0.626628732 0.699006129 0.745925649 0.758645553 0.768451960 0.770179582 0.773027635 0.779876953 0.783712479 0.792174534 0.794457895 0.798574857 0.801526992 0.826070678 0.827780232 0.833560869 0.840007380 0.844762696 0.852996388 0.876964668 0.879446759 0.900645002 0.901842672 0.907791145 0.919424269 0.925955951 0.933098011 0.933407170 1.068502013 1.102387523 1.286537265</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.66635855" y3="-1.98743765" z3="1.68979243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.20854345" y3="-1.12629646" z3="2.11711204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.08622324" y3="-2.17295375" z3="0.68630768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.61016216" y3="-1.68934243" z3="1.56166235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.78296803" y3="-3.22958712" z3="2.57064494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.33030862" y3="-4.08867957" z3="2.04492695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.84948162" y3="-3.4846847" z3="2.71147326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.11269643" y3="-3.102201" z3="3.94067541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.03288794" y3="-2.90471157" z3="3.80732043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.19400977" y3="-4.06263286" z3="4.47732447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.71406657" y3="-2.00249122" z3="4.82864942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.79823098" y3="-2.18065559" z3="4.94196054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56895495" y3="-1.0126286" z3="4.36681784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.0879056" y3="-2.01811507" z3="6.19447621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.17720134" y3="-1.2829998" z3="7.69398727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.76752121" y3="-2.29699444" z3="7.52832386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61971399" y3="-1.31882622" z3="8.70722105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.03790745" y3="-0.2652025" z3="7.65044634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44392113" y3="0.75610005" z3="7.78484043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.58152959" y3="-0.28193877" z3="6.64332356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02898422" y3="-0.52169445" z3="8.71411641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.47774143" y3="-1.51988989" z3="8.54507015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.46313474" y3="-0.57224481" z3="9.70342509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14005893" y3="0.53067119" z3="8.76788019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.80300832" y3="0.29814714" z3="9.6210775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.69304293" y3="1.51872221" z3="8.9894778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.98129576" y3="0.62773873" z3="7.49562966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38512056" y3="0.97245585" z3="6.63261243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81505263" y3="1.33919212" z3="7.62479038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.41543574" y3="-0.35398824" z3="7.23175818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.44708278" y3="-2.96774834" z3="6.99474974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.6999136" y3="-2.43512306" z3="7.95480099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.24593996" y3="-1.00522131" z3="6.65501866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.02844287" y3="-0.20998566" z3="5.93267638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.78862302" y3="3.38745805" z3="8.11315887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.5629863" y3="3.70480917" z3="8.83406495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.6692975" y3="4.19352404" z3="7.36948946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.83615704" y3="3.29534023" z3="8.66554218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.16118172" y3="2.06669375" z3="7.44415494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.09848654" y3="2.19253102" z3="6.87032823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.38222984" y3="1.80292359" z3="6.70834699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.33198397" y3="0.93286983" z3="8.4496918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08653777" y3="1.2284913" z3="9.20557537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40500125" y3="0.75097958" z3="9.02027625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.84880569" y3="-0.38031199" z3="7.902404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.95391728" y3="-1.36714753" z3="8.6962722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.61691007" y3="-0.25757598" z3="7.10567652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.6664,-1.9874,1.6898;-5.2085,-1.1263,2.1171;-5.0862,-2.173,.6863;-3.6102,-1.6893,1.5617;-4.783,-3.2296,2.5706;-4.3303,-4.0887,2.0449;-5.8495,-3.4847,2.7115;-4.1127,-3.1022,3.9407;-3.0329,-2.9047,3.8073;-4.194,-4.0626,4.4773;-4.7141,-2.0025,4.8286;-5.7982,-2.1807,4.942;-4.569,-1.0126,4.3668;-4.0879,-2.0181,6.1945;-2.1772,-1.283,7.694;-1.7675,-2.297,7.5283;-2.6197,-1.3188,8.7072;-1.0379,-.2652,7.6504;-1.4439,.7561,7.7848;-.5815,-.2819,6.6433;.029,-.5217,8.7141;.4777,-1.5199,8.5451;-.4631,-.5722,9.7034;1.1401,.5307,8.7679;1.803,.2981,9.6211;.693,1.5187,8.9895;1.9813,.6277,7.4956;1.3851,.9725,6.6326;2.8151,1.3392,7.6248;2.4154,-.354,7.2318;-4.4471,-2.9677,6.9947;-4.6999,-2.4351,7.9548;-3.2459,-1.0052,6.655;-3.0284,-.21,5.9327;-3.7886,3.3875,8.1132;-4.563,3.7048,8.8341;-3.6693,4.1935,7.3695;-2.8362,3.2953,8.6655;-4.1612,2.0667,7.4442;-5.0985,2.1925,6.8703;-3.3822,1.8029,6.7083;-4.332,.9329,8.4497;-5.0865,1.2285,9.2056;-3.405,.751,9.0203;-4.8488,-.3803,7.9024;-4.9539,-1.3671,8.6963;-5.6169,-.2576,7.1057;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263260889276</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000942391893 0.000195305377 0.035269591246 0.008418094067</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119321815 -0.000331223 0.000096297 0.000134791 0.000211642 0.000473474 0.000584665 0.000817042 0.000999061 0.001075184 0.001239072 0.001833773 0.002422139 0.003174237 0.003299674 0.003987275 0.004724641 0.005709820 0.006307582 0.006793420 0.008679580 0.011239375 0.012440236 0.013679506 0.016318121 0.018522065 0.019750592 0.022772708 0.025772635 0.029355814 0.029653839 0.032819596 0.033233840 0.035605554 0.038915130 0.039638920 0.042038890 0.042828444 0.046194734 0.047015250 0.047839439 0.050768764 0.052756027 0.053056188 0.053310313 0.056594518 0.057023246 0.059804083 0.065633775 0.066422498 0.068229968 0.069701706 0.072953472 0.075934285 0.076256164 0.077542362 0.077875797 0.080536743 0.081531713 0.086143821 0.092928965 0.096353787 0.098887082 0.104423599 0.108128145 0.110541489 0.112324721 0.112981994 0.115860670 0.117559916 0.126834997 0.131623329 0.134050654 0.136367559 0.142299297 0.144296292 0.148772189 0.152009151 0.154874226 0.160590044 0.169832232 0.173191634 0.177666950 0.187992811 0.193533625 0.202986970 0.205511292 0.216816220 0.222359793 0.232263052 0.246370209 0.276965528 0.296635739 0.313144356 0.345222604 0.376488590 0.391518230 0.419766934 0.468351126 0.532464803 0.553559283 0.587685632 0.606422628 0.608620838 0.626635856 0.699010255 0.745925674 0.758645913 0.768452030 0.770180043 0.773029955 0.779877320 0.783727312 0.792174547 0.794510026 0.798577790 0.801527178 0.826075099 0.827834651 0.833589545 0.840008064 0.844781609 0.852997136 0.876994250 0.879465310 0.900647554 0.901843701 0.907791265 0.919424418 0.925956971 0.933119202 0.933407101 1.068503602 1.102387436 1.286539341</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.67081657" y3="-1.99540736" z3="1.68477036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.1969531" y3="-1.12258255" z3="2.11228682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.10003428" y3="-2.17821174" z3="0.68469627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.60942772" y3="-1.71468927" z3="1.54892888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.8028177" y3="-3.23380133" z3="2.57060377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.36557821" y3="-4.10342796" z3="2.04596232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.8740102" y3="-3.47160619" z3="2.7174953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.12455315" y3="-3.11135152" z3="3.9371049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.04012501" y3="-2.93280238" z3="3.79830531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.22063564" y3="-4.06934709" z3="4.47828149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.70562661" y3="-1.99559481" z3="4.8223021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.79457266" y3="-2.15443258" z3="4.93853503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.54394619" y3="-1.00867533" z3="4.35661984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.07871248" y3="-2.01602753" z3="6.18763797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.17154777" y3="-1.28212112" z3="7.69229255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.75970787" y3="-2.29494466" z3="7.52483734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61588037" y3="-1.32132657" z3="8.70459766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.03440576" y3="-0.26195469" z3="7.6529487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44259343" y3="0.75818499" z3="7.78814813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.57612403" y3="-0.27590188" z3="6.64695718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03036669" y3="-0.51807306" z3="8.71803348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.48096312" y3="-1.51503244" z3="8.5483605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.46360054" y3="-0.57117195" z3="9.70593913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.13918964" y3="0.53635265" z3="8.77550395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.80079524" y3="0.30376109" z3="9.62892372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.69034372" y3="1.52293479" z3="8.99785238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.98199258" y3="0.63729457" z3="7.5054334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38679989" y3="0.98214048" z3="6.64266099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81407366" y3="1.35014186" z3="7.63681038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.41782732" y3="-0.34292371" z3="7.24084958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.43806948" y3="-2.96809772" z3="6.98494283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.69435881" y3="-2.43748115" z3="7.94605807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.23868677" y3="-1.0035827" z3="6.65193229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.02091367" y3="-0.20628664" z3="5.93196392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.78804221" y3="3.38501315" z3="8.11711817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.56302754" y3="3.70038069" z3="8.83787845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.66876224" y3="4.19251226" z3="7.3750427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.83609332" y3="3.29265573" z3="8.66989642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.15913136" y3="2.06531867" z3="7.44560154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.09586846" y3="2.19151967" z3="6.8712742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.37949549" y3="1.80361805" z3="6.71004397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.33001887" y3="0.92935378" z3="8.44871996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08582807" y3="1.22262285" z3="9.20423312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40358477" y3="0.74732316" z3="9.0201048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.84454212" y3="-0.38319977" z3="7.89774277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.95027118" y3="-1.37207823" z3="8.68921649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.61147226" y3="-0.25965723" z3="7.0999027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.6708,-1.9954,1.6848;-5.197,-1.1226,2.1123;-5.1,-2.1782,.6847;-3.6094,-1.7147,1.5489;-4.8028,-3.2338,2.5706;-4.3656,-4.1034,2.046;-5.874,-3.4716,2.7175;-4.1246,-3.1114,3.9371;-3.0401,-2.9328,3.7983;-4.2206,-4.0693,4.4783;-4.7056,-1.9956,4.8223;-5.7946,-2.1544,4.9385;-4.5439,-1.0087,4.3566;-4.0787,-2.016,6.1876;-2.1715,-1.2821,7.6923;-1.7597,-2.2949,7.5248;-2.6159,-1.3213,8.7046;-1.0344,-.262,7.6529;-1.4426,.7582,7.7881;-.5761,-.2759,6.647;.0304,-.5181,8.718;.481,-1.515,8.5484;-.4636,-.5712,9.7059;1.1392,.5364,8.7755;1.8008,.3038,9.6289;.6903,1.5229,8.9979;1.982,.6373,7.5054;1.3868,.9821,6.6427;2.8141,1.3501,7.6368;2.4178,-.3429,7.2408;-4.4381,-2.9681,6.9849;-4.6944,-2.4375,7.9461;-3.2387,-1.0036,6.6519;-3.0209,-.2063,5.932;-3.788,3.385,8.1171;-4.563,3.7004,8.8379;-3.6688,4.1925,7.375;-2.8361,3.2927,8.6699;-4.1591,2.0653,7.4456;-5.0959,2.1915,6.8713;-3.3795,1.8036,6.71;-4.33,.9294,8.4487;-5.0858,1.2226,9.2042;-3.4036,.7473,9.0201;-4.8445,-.3832,7.8977;-4.9503,-1.3721,8.6892;-5.6115,-.2597,7.0999;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263267881551</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001599647672 0.000359787700 0.024889205108 0.008425462973</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119321641 -0.000385992 0.000099549 0.000139256 0.000214533 0.000538038 0.000602973 0.000950485 0.001059386 0.001073036 0.001276434 0.001837080 0.002425566 0.003216263 0.003353627 0.003995550 0.004730188 0.005712489 0.006313781 0.006794136 0.008684520 0.011240402 0.012444865 0.013681600 0.016318043 0.018524594 0.019750772 0.022774537 0.025772687 0.029356163 0.029653840 0.032821030 0.033233840 0.035606290 0.038915148 0.039639098 0.042038760 0.042837412 0.046196255 0.047015397 0.047842663 0.050768728 0.052756104 0.053056050 0.053309768 0.056594347 0.057029961 0.059806399 0.065636663 0.066434244 0.068250855 0.069770606 0.072976524 0.075934167 0.076262736 0.077542793 0.077875837 0.080546338 0.081531763 0.086145831 0.092929042 0.096354997 0.098889649 0.104423698 0.108134221 0.110542485 0.112327061 0.112984053 0.115861684 0.117560064 0.126839716 0.131626317 0.134058409 0.136373167 0.142306699 0.144311145 0.148820987 0.152019687 0.154874498 0.160589977 0.169838784 0.173200848 0.177733406 0.187993265 0.193555465 0.202987040 0.205511882 0.217175047 0.222480005 0.232615155 0.246405319 0.277044990 0.296635923 0.313211768 0.345222427 0.376507851 0.391523511 0.419768137 0.468353346 0.532477044 0.553559284 0.587734710 0.606422625 0.608620865 0.626647720 0.699014619 0.745942238 0.758646172 0.768452221 0.770180019 0.773032757 0.779877422 0.783729256 0.792175899 0.794746545 0.798580270 0.801527683 0.826080701 0.827922555 0.833608759 0.840008621 0.844802761 0.852997290 0.877110643 0.879503340 0.900647925 0.901843962 0.907791296 0.919425883 0.925959952 0.933210926 0.933407854 1.068510599 1.102387667 1.286544326</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="-4.68916838" y3="-2.00521432" z3="1.67922024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.21640353" y3="-1.13413246" z3="2.10123272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.11455346" y3="-2.19026576" z3="0.67913704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.63055544" y3="-1.72415946" z3="1.54581423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.82166075" y3="-3.23888612" z3="2.56985182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.39046742" y3="-4.11001651" z3="2.04665738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.89130325" y3="-3.47237062" z3="2.72163117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.13646892" y3="-3.11543377" z3="3.93258888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.05306191" y3="-2.94568824" z3="3.7879504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.23693179" y3="-4.06894745" z3="4.47901611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.70264935" y3="-1.99256564" z3="4.81558082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.79112111" y3="-2.141563" z3="4.93577895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.53457917" y3="-1.00973384" z3="4.34589418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.07136212" y3="-2.01483409" z3="6.17927531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.16445692" y3="-1.28225064" z3="7.6855201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.74954662" y3="-2.29326687" z3="7.51500066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61084929" y3="-1.32659357" z3="8.69672894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.02958229" y3="-0.25889863" z3="7.65342765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4410937" y3="0.75996222" z3="7.78865386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56593163" y3="-0.26976418" z3="6.64958174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03078277" y3="-0.51369391" z3="8.72387532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.48514399" y3="-1.50936182" z3="8.5555076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.46827158" y3="-0.56906465" z3="9.70937424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.13668829" y3="0.54358532" z3="8.78851033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.79360838" y3="0.31273091" z3="9.6466463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.68350151" y3="1.52914416" z3="9.00806811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.98786485" y3="0.64665981" z3="7.52353777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39710422" y3="0.98903531" z3="6.65605036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81674297" y3="1.36243778" z3="7.66035437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.42931198" y3="-0.33235003" z3="7.26226957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.42900264" y3="-2.9683903" z3="6.97546873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.68683851" y3="-2.43866489" z3="7.93726272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.23084335" y3="-1.0028189" z3="6.64460601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.01321466" y3="-0.20416546" z3="5.92609001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.78321563" y3="3.38278682" z3="8.12063797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.55927516" y3="3.6962519" z3="8.8410291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.66278543" y3="4.19226365" z3="7.38092256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.83215171" y3="3.28892203" z3="8.67465769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.15329479" y3="2.06481269" z3="7.44514249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.08925113" y3="2.19244675" z3="6.86987881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.3726918" y3="1.80491951" z3="6.71000045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.32549938" y3="0.92644304" z3="8.44524226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08290385" y3="1.21759913" z3="9.19994623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40018866" y3="0.74355413" z3="9.01812429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83837534" y3="-0.38515469" z3="7.89071574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.9442417" y3="-1.37540444" z3="8.6805228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.60444062" y3="-0.2605636" z3="7.09236781">
                           <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 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.6892,-2.0052,1.6792;-5.2164,-1.1341,2.1012;-5.1146,-2.1903,.6791;-3.6306,-1.7242,1.5458;-4.8217,-3.2389,2.5699;-4.3905,-4.11,2.0467;-5.8913,-3.4724,2.7216;-4.1365,-3.1154,3.9326;-3.0531,-2.9457,3.788;-4.2369,-4.0689,4.479;-4.7026,-1.9926,4.8156;-5.7911,-2.1416,4.9358;-4.5346,-1.0097,4.3459;-4.0714,-2.0148,6.1793;-2.1645,-1.2823,7.6855;-1.7495,-2.2933,7.515;-2.6108,-1.3266,8.6967;-1.0296,-.2589,7.6534;-1.4411,.76,7.7887;-.5659,-.2698,6.6496;.0308,-.5137,8.7239;.4851,-1.5094,8.5555;-.4683,-.5691,9.7094;1.1367,.5436,8.7885;1.7936,.3127,9.6466;.6835,1.5291,9.0081;1.9879,.6467,7.5235;1.3971,.989,6.6561;2.8167,1.3624,7.6604;2.4293,-.3324,7.2623;-4.429,-2.9684,6.9755;-4.6868,-2.4387,7.9373;-3.2308,-1.0028,6.6446;-3.0132,-.2042,5.9261;-3.7832,3.3828,8.1206;-4.5593,3.6963,8.841;-3.6628,4.1923,7.3809;-2.8322,3.2889,8.6747;-4.1533,2.0648,7.4451;-5.0893,2.1924,6.8699;-3.3727,1.8049,6.71;-4.3255,.9264,8.4452;-5.0829,1.2176,9.1999;-3.4002,.7436,9.0181;-4.8384,-.3852,7.8907;-4.9442,-1.3754,8.6805;-5.6044,-.2606,7.0924;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263277769751</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001495854228 0.000348182032 0.034549885255 0.008423361529</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119321472 -0.000786950 0.000099596 0.000140133 0.000218262 0.000550054 0.000608675 0.000957086 0.001065173 0.001238180 0.001618628 0.001846193 0.002467540 0.003243791 0.003580518 0.004026619 0.004730467 0.005714510 0.006331571 0.006797328 0.008688055 0.011241340 0.012449692 0.013685306 0.016318419 0.018523709 0.019750715 0.022776243 0.025772534 0.029356354 0.029653862 0.032821368 0.033233743 0.035606362 0.038915068 0.039639399 0.042039066 0.042844466 0.046195962 0.047015260 0.047841539 0.050768590 0.052756126 0.053055938 0.053310784 0.056594235 0.057033973 0.059809792 0.065636286 0.066438836 0.068262420 0.069797862 0.072985535 0.075933936 0.076263331 0.077542732 0.077875948 0.080555607 0.081531725 0.086150907 0.092928994 0.096356769 0.098891129 0.104423638 0.108133136 0.110542065 0.112327887 0.112984397 0.115861569 0.117560055 0.126851690 0.131630033 0.134070534 0.136380694 0.142311189 0.144315391 0.148841849 0.152026457 0.154874749 0.160591333 0.169841068 0.173199693 0.177743908 0.187993282 0.193566392 0.202988682 0.205512830 0.217384002 0.222694906 0.232873765 0.246502163 0.277093776 0.296648645 0.313270836 0.345329510 0.376588476 0.391528858 0.419859650 0.468423231 0.532494775 0.553559267 0.587820393 0.606427561 0.608623183 0.626653371 0.699021793 0.746054427 0.758647016 0.768453430 0.770180813 0.773033182 0.779877463 0.783801863 0.792178916 0.795003098 0.798580545 0.801528741 0.826080779 0.827921398 0.833609912 0.840008706 0.844802886 0.852997256 0.877274436 0.879524343 0.900648058 0.901844313 0.907791818 0.919431598 0.925959714 0.933270912 0.933414177 1.068510545 1.102388025 1.286545688</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="-4.69575148" y3="-2.01335545" z3="1.6721407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.19395657" y3="-1.12283699" z3="2.10361192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.14910335" y3="-2.19672467" z3="0.68066439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.62801421" y3="-1.75854166" z3="1.51336354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.83927315" y3="-3.24093802" z3="2.57080467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.42421176" y3="-4.12285037" z3="2.04803863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.91288723" y3="-3.45846392" z3="2.73317541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.14276337" y3="-3.11801883" z3="3.92841405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.05927981" y3="-2.95523033" z3="3.77606117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.24494418" y3="-4.06902026" z3="4.47813254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.69800165" y3="-1.9908127" z3="4.81168148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.78698341" y3="-2.13226551" z3="4.9353341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.52578457" y3="-1.00992879" z3="4.34025822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.06468259" y3="-2.01491481" z3="6.17420431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.1595325" y3="-1.28206373" z3="7.68153682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.74217482" y3="-2.29173332" z3="7.50871173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.60692986" y3="-1.33020869" z3="8.69205649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.02699308" y3="-0.25628807" z3="7.65359446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44098447" y3="0.76157029" z3="7.78871522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56061736" y3="-0.2650346" z3="6.65114184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03037313" y3="-0.51037631" z3="8.72702398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.48747625" y3="-1.50473175" z3="8.55860726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.47195946" y3="-0.5685818" z3="9.71061356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.13349522" y3="0.5493175" z3="8.79742895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.78707591" y3="0.31916994" z3="9.6581228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.67714611" y3="1.53362253" z3="9.01582718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.98992202" y3="0.65540013" z3="7.5364536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.40198993" y3="0.99622798" z3="6.6666357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81593039" y3="1.37364599" z3="7.67712389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.43543022" y3="-0.32217082" z3="7.27697027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.42117581" y3="-2.96969772" z3="6.96955253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.68113575" y3="-2.44059304" z3="7.93155657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.22554207" y3="-1.00246317" z3="6.64036547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.00881189" y3="-0.20279692" z3="5.92276603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.78047721" y3="3.38060376" z3="8.1235508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.55735294" y3="3.6925471" z3="8.84389966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.65963464" y3="4.19142402" z3="7.38535732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.82978081" y3="3.28605093" z3="8.67828339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.14949351" y3="2.0636783" z3="7.44533557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.08491391" y3="2.1919936" z3="6.86924382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.36792624" y3="1.80526368" z3="6.71057487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.32243001" y3="0.92370244" z3="8.44348982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08072448" y3="1.21359334" z3="9.19781851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39765065" y3="0.7401959" z3="9.01707563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83435187" y3="-0.38726975" z3="7.88678049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.94015498" y3="-1.3786311" z3="8.67520016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.59993756" y3="-0.26212704" z3="7.0880523">
                           <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 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.6958,-2.0134,1.6721;-5.194,-1.1228,2.1036;-5.1491,-2.1967,.6807;-3.628,-1.7585,1.5134;-4.8393,-3.2409,2.5708;-4.4242,-4.1229,2.048;-5.9129,-3.4585,2.7332;-4.1428,-3.118,3.9284;-3.0593,-2.9552,3.7761;-4.2449,-4.069,4.4781;-4.698,-1.9908,4.8117;-5.787,-2.1323,4.9353;-4.5258,-1.0099,4.3403;-4.0647,-2.0149,6.1742;-2.1595,-1.2821,7.6815;-1.7422,-2.2917,7.5087;-2.6069,-1.3302,8.6921;-1.027,-.2563,7.6536;-1.441,.7616,7.7887;-.5606,-.265,6.6511;.0304,-.5104,8.727;.4875,-1.5047,8.5586;-.472,-.5686,9.7106;1.1335,.5493,8.7974;1.7871,.3192,9.6581;.6771,1.5336,9.0158;1.9899,.6554,7.5365;1.402,.9962,6.6666;2.8159,1.3736,7.6771;2.4354,-.3222,7.277;-4.4212,-2.9697,6.9696;-4.6811,-2.4406,7.9316;-3.2255,-1.0025,6.6404;-3.0088,-.2028,5.9228;-3.7805,3.3806,8.1236;-4.5574,3.6925,8.8439;-3.6596,4.1914,7.3854;-2.8298,3.2861,8.6783;-4.1495,2.0637,7.4453;-5.0849,2.192,6.8692;-3.3679,1.8053,6.7106;-4.3224,.9237,8.4435;-5.0807,1.2136,9.1978;-3.3977,.7402,9.0171;-4.8344,-.3873,7.8868;-4.9402,-1.3786,8.6752;-5.5999,-.2621,7.0881;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263266115376</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002650829666 0.000729295813 0.027365105011 0.008422642361</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119321386 -0.001646436 0.000100672 0.000141148 0.000219015 0.000550204 0.000610250 0.000960806 0.001101622 0.001297387 0.001802078 0.002222613 0.002779751 0.003263955 0.003939665 0.004550523 0.004809298 0.005714066 0.006356505 0.006810192 0.008687893 0.011241168 0.012448852 0.013685873 0.016319735 0.018526970 0.019751349 0.022775952 0.025772424 0.029356326 0.029653853 0.032865299 0.033234246 0.035606328 0.038915140 0.039639331 0.042039529 0.042843021 0.046197600 0.047015382 0.047849009 0.050768942 0.052756650 0.053055625 0.053318164 0.056593732 0.057033855 0.059809242 0.065636329 0.066438338 0.068262432 0.069794880 0.072985496 0.075940178 0.076267788 0.077542890 0.077878478 0.080568697 0.081531737 0.086163907 0.092929423 0.096356986 0.098891603 0.104423735 0.108140107 0.110542601 0.112328114 0.112985045 0.115862735 0.117560263 0.126867029 0.131632858 0.134082907 0.136388265 0.142312371 0.144315314 0.148847451 0.152033920 0.154875797 0.160605255 0.169842312 0.173207704 0.178210141 0.187998934 0.193571241 0.203018442 0.205546480 0.217611798 0.223153505 0.233144354 0.246958635 0.277123318 0.296703402 0.313379234 0.345972652 0.376792203 0.391543754 0.420418326 0.468728996 0.532552851 0.553559364 0.588047023 0.606456764 0.608632440 0.626729243 0.699083344 0.746331216 0.758648042 0.768454480 0.770182273 0.773033373 0.779877841 0.784253198 0.792180934 0.795468995 0.798580812 0.801529170 0.826085858 0.828021379 0.833662354 0.840008671 0.844808375 0.852997454 0.877619502 0.879557725 0.900649052 0.901845182 0.907799436 0.919444729 0.925959991 0.933322924 0.933443447 1.068512178 1.102388026 1.286545303</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="-4.70766778" y3="-2.02239583" z3="1.66745369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.21009275" y3="-1.1376101" z3="2.08814411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.14960216" y3="-2.20473504" z3="0.6751209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.64640522" y3="-1.76554538" z3="1.51885297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.85762586" y3="-3.24585623" z3="2.56996596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.45157687" y3="-4.13153294" z3="2.05002262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.93118815" y3="-3.45354374" z3="2.73480709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.15605941" y3="-3.12667048" z3="3.92463394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.069072" y3="-2.98184913" z3="3.76719418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.27199151" y3="-4.07459959" z3="4.47947393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.69075757" y3="-1.98374265" z3="4.80446701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.78398478" y3="-2.10556742" z3="4.93133636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.50165317" y3="-1.00623856" z3="4.32881622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.05589871" y3="-2.01274563" z3="6.16638995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.15331982" y3="-1.28163267" z3="7.67826756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.73377859" y3="-2.29002573" z3="7.50348233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.60251269" y3="-1.33331361" z3="8.68784133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.02285689" y3="-0.25352553" z3="7.65502619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43933378" y3="0.76330082" z3="7.79010435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.55339822" y3="-0.26001938" z3="6.65399042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03145865" y3="-0.5067817" z3="8.73151477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.49157963" y3="-1.49971254" z3="8.56295305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.47415038" y3="-0.56792184" z3="9.71321989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1314478" y3="0.55566371" z3="8.80741415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.78241129" y3="0.32608698" z3="9.67009206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.67175071" y3="1.53845041" z3="9.02540286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.99199367" y3="0.66564455" z3="7.54979158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.40621623" y3="1.00560895" z3="6.6783465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81532319" y3="1.38616912" z3="7.69408388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.44112027" y3="-0.31033004" z3="7.29098403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.41240816" y3="-2.96973489" z3="6.95901303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.67493289" y3="-2.44259181" z3="7.92222302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21791629" y3="-1.00098911" z3="6.63602209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.00075851" y3="-0.19946705" z3="5.92061722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.77676703" y3="3.37800955" z3="8.127008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.55376063" y3="3.68844397" z3="8.84793762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.65603298" y3="4.19025802" z3="7.39035432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.82602167" y3="3.28252028" z3="8.68159515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.14548752" y3="2.06241085" z3="7.44606663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.08066191" y3="2.19180347" z3="6.86975041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.36355571" y3="1.80554599" z3="6.71112336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.31882361" y3="0.92031199" z3="8.44177603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07821312" y3="1.20812971" z3="9.19582543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39458398" y3="0.73624978" z3="9.01605479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.82895234" y3="-0.38985614" z3="7.88135043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.93536082" y3="-1.38320022" z3="8.66748871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.59362199" y3="-0.26353588" z3="7.08195171">
                           <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 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7077,-2.0224,1.6675;-5.2101,-1.1376,2.0881;-5.1496,-2.2047,.6751;-3.6464,-1.7655,1.5189;-4.8576,-3.2459,2.57;-4.4516,-4.1315,2.05;-5.9312,-3.4535,2.7348;-4.1561,-3.1267,3.9246;-3.0691,-2.9818,3.7672;-4.272,-4.0746,4.4795;-4.6908,-1.9837,4.8045;-5.784,-2.1056,4.9313;-4.5017,-1.0062,4.3288;-4.0559,-2.0127,6.1664;-2.1533,-1.2816,7.6783;-1.7338,-2.29,7.5035;-2.6025,-1.3333,8.6878;-1.0229,-.2535,7.655;-1.4393,.7633,7.7901;-.5534,-.26,6.654;.0315,-.5068,8.7315;.4916,-1.4997,8.563;-.4742,-.5679,9.7132;1.1314,.5557,8.8074;1.7824,.3261,9.6701;.6718,1.5385,9.0254;1.992,.6656,7.5498;1.4062,1.0056,6.6783;2.8153,1.3862,7.6941;2.4411,-.3103,7.291;-4.4124,-2.9697,6.959;-4.6749,-2.4426,7.9222;-3.2179,-1.001,6.636;-3.0008,-.1995,5.9206;-3.7768,3.378,8.127;-4.5538,3.6884,8.8479;-3.656,4.1903,7.3904;-2.826,3.2825,8.6816;-4.1455,2.0624,7.4461;-5.0807,2.1918,6.8698;-3.3636,1.8055,6.7111;-4.3188,.9203,8.4418;-5.0782,1.2081,9.1958;-3.3946,.7362,9.0161;-4.829,-.3899,7.8814;-4.9354,-1.3832,8.6675;-5.5936,-.2635,7.082;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263279253951</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002664285127 0.000655350086 0.032603807446 0.008418547227</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119321267 -0.001182557 0.000102923 0.000142088 0.000219125 0.000550284 0.000610897 0.000961221 0.001107659 0.001318338 0.001802479 0.002273775 0.002940179 0.003279465 0.003966291 0.004662445 0.005484280 0.005731118 0.006374789 0.006829120 0.008713059 0.011244363 0.012475888 0.013686642 0.016321918 0.018547845 0.019756389 0.022779179 0.025772502 0.029356334 0.029653881 0.033038211 0.033237102 0.035606527 0.038915357 0.039640283 0.042039399 0.042864023 0.046200732 0.047015387 0.047870446 0.050769590 0.052757420 0.053055379 0.053320536 0.056593606 0.057034129 0.059815074 0.065636207 0.066445557 0.068270212 0.069836500 0.072986049 0.075954008 0.076294066 0.077543565 0.077882630 0.080580065 0.081532200 0.086176615 0.092930121 0.096357688 0.098903423 0.104424958 0.108159967 0.110545965 0.112329632 0.112985647 0.115865292 0.117560715 0.126872715 0.131632605 0.134100321 0.136392712 0.142312038 0.144316501 0.148846927 0.152035181 0.154877210 0.160618604 0.169846283 0.173233283 0.179323167 0.188017491 0.193570616 0.203097007 0.205616229 0.217622266 0.223350556 0.233204841 0.247372931 0.277121272 0.296734061 0.313392688 0.346949469 0.376988270 0.391563228 0.421382250 0.469237231 0.532615996 0.553559812 0.588358231 0.606519410 0.608658407 0.626976911 0.699227294 0.746606851 0.758649787 0.768454870 0.770183369 0.773033549 0.779878063 0.785069022 0.792180981 0.795669869 0.798581372 0.801529236 0.826104715 0.828588407 0.833766956 0.840009188 0.844838360 0.852998159 0.877898517 0.879577407 0.900649156 0.901846824 0.907803355 0.919454769 0.925959942 0.933322128 0.933454835 1.068533477 1.102387867 1.286551032</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="-4.71893888" y3="-2.03177344" z3="1.66154087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.20042641" y3="-1.13099924" z3="2.08593877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.1768461" y3="-2.21415263" z3="0.67357972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.64942618" y3="-1.79629748" z3="1.49792726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.87781209" y3="-3.24910721" z3="2.57077315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.48418068" y3="-4.14136493" z3="2.05179331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.95256993" y3="-3.44536557" z3="2.74331513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.16693389" y3="-3.13000335" z3="3.92090435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.08181679" y3="-2.99340126" z3="3.75830017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.28674724" y3="-4.07340916" z3="4.48042352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.68777658" y3="-1.98212168" z3="4.79845127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.77888291" y3="-2.09670558" z3="4.92824705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.49492102" y3="-1.00911429" z3="4.31904534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.04929701" y3="-2.01209633" z3="6.15889219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.14715496" y3="-1.28199858" z3="7.67272446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.72479949" y3="-2.28879191" z3="7.49553239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.59849718" y3="-1.33809373" z3="8.68116495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.01868294" y3="-0.25107436" z3="7.65614985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43786405" y3="0.76449071" z3="7.79188912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.54498403" y3="-0.25423998" z3="6.65696873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03225733" y3="-0.50355719" z3="8.73641453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.49611942" y3="-1.49478825" z3="8.56788315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.47696584" y3="-0.56799014" z3="9.71609228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.12892816" y3="0.56202891" z3="8.81889598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.7771609" y3="0.33259902" z3="9.68375418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.66548257" y3="1.54297197" z3="9.03724592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.99438143" y3="0.67745353" z3="7.56498414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.41116161" y3="1.01736341" z3="6.69171923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81485855" y3="1.40033519" z3="7.71425972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.44782091" y3="-0.29646397" z3="7.30591394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.40453166" y3="-2.97028635" z3="6.95054421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.66863906" y3="-2.44390653" z3="7.91417338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21086293" y3="-1.00073685" z3="6.62947776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.99362814" y3="-0.19795685" z3="5.91548995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.77218595" y3="3.3754818" z3="8.13048714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.54991477" y3="3.68433155" z3="8.85113667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.65037535" y3="4.18950395" z3="7.39599508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.82224482" y3="3.27846263" z3="8.68599871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.14043476" y3="2.06159227" z3="7.4460376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.07494225" y3="2.1925346" z3="6.86910479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.35789007" y3="1.80618701" z3="6.71134989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.31506057" y3="0.91726108" z3="8.43886554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07594234" y3="1.20304506" z3="9.19213978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39192548" y3="0.73230675" z3="9.01456454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.82371702" y3="-0.39185892" z3="7.87502734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.93052951" y3="-1.38646475" z3="8.65943919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.58730605" y3="-0.26449168" z3="7.07479563">
                           <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 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7189,-2.0318,1.6615;-5.2004,-1.131,2.0859;-5.1768,-2.2142,.6736;-3.6494,-1.7963,1.4979;-4.8778,-3.2491,2.5708;-4.4842,-4.1414,2.0518;-5.9526,-3.4454,2.7433;-4.1669,-3.13,3.9209;-3.0818,-2.9934,3.7583;-4.2867,-4.0734,4.4804;-4.6878,-1.9821,4.7985;-5.7789,-2.0967,4.9282;-4.4949,-1.0091,4.319;-4.0493,-2.0121,6.1589;-2.1472,-1.282,7.6727;-1.7248,-2.2888,7.4955;-2.5985,-1.3381,8.6812;-1.0187,-.2511,7.6561;-1.4379,.7645,7.7919;-.545,-.2542,6.657;.0323,-.5036,8.7364;.4961,-1.4948,8.5679;-.477,-.568,9.7161;1.1289,.562,8.8189;1.7772,.3326,9.6838;.6655,1.543,9.0372;1.9944,.6775,7.565;1.4112,1.0174,6.6917;2.8149,1.4003,7.7143;2.4478,-.2965,7.3059;-4.4045,-2.9703,6.9505;-4.6686,-2.4439,7.9142;-3.2109,-1.0007,6.6295;-2.9936,-.198,5.9155;-3.7722,3.3755,8.1305;-4.5499,3.6843,8.8511;-3.6504,4.1895,7.396;-2.8222,3.2785,8.686;-4.1404,2.0616,7.446;-5.0749,2.1925,6.8691;-3.3579,1.8062,6.7113;-4.3151,.9173,8.4389;-5.0759,1.203,9.1921;-3.3919,.7323,9.0146;-4.8237,-.3919,7.875;-4.9305,-1.3865,8.6594;-5.5873,-.2645,7.0748;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263299271100</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001733350681 0.000411497067 0.033469181683 0.008426311361</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119321163 -0.000575666 0.000103052 0.000142569 0.000219529 0.000550350 0.000611851 0.000961219 0.001109546 0.001338675 0.001802548 0.002281704 0.002985085 0.003287404 0.003969109 0.004662499 0.005629309 0.005825751 0.006373181 0.006830351 0.008747446 0.011247935 0.012519145 0.013695910 0.016321302 0.018560260 0.019760583 0.022784024 0.025773507 0.029356345 0.029653904 0.033210866 0.033284359 0.035612276 0.038915253 0.039642863 0.042039720 0.042906998 0.046200857 0.047015257 0.047881677 0.050769524 0.052757391 0.053055302 0.053319488 0.056595188 0.057034347 0.059834865 0.065636439 0.066452156 0.068290207 0.069897685 0.072984788 0.075962900 0.076309649 0.077544298 0.077888317 0.080593335 0.081534184 0.086183457 0.092930080 0.096364373 0.098926431 0.104425655 0.108162769 0.110546163 0.112338689 0.112988970 0.115865705 0.117560826 0.126872362 0.131635906 0.134118001 0.136394852 0.142311873 0.144316272 0.148846567 0.152037575 0.154877953 0.160621769 0.169858340 0.173243303 0.179778557 0.188025815 0.193571191 0.203139548 0.205639515 0.217631136 0.223442449 0.233223853 0.247562520 0.277120547 0.296743970 0.313391599 0.347349010 0.377066309 0.391573324 0.421780780 0.469515556 0.532683425 0.553560001 0.588726339 0.606582035 0.608688740 0.627169150 0.699287945 0.746702025 0.758650238 0.768454914 0.770184466 0.773034611 0.779878072 0.785484279 0.792181666 0.795705070 0.798581450 0.801529211 0.826112724 0.829063962 0.833769476 0.840021064 0.844853193 0.852999023 0.878175058 0.879621792 0.900649956 0.901847548 0.907810956 0.919455589 0.925961545 0.933323525 0.933455038 1.068543002 1.102387776 1.286558230</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="-4.72803438" y3="-2.0414746" z3="1.65601414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.20292008" y3="-1.13936544" z3="2.07722398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.18949565" y3="-2.22297465" z3="0.67040603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.6607316" y3="-1.81238379" z3="1.49028519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.89645235" y3="-3.25331963" z3="2.57111375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.51764986" y3="-4.15421486" z3="2.0541482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.97396652" y3="-3.43362271" z3="2.75046559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.17795061" y3="-3.1376971" z3="3.91747524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.08992665" y3="-3.0186569" z3="3.74792019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.30897214" y3="-4.07695942" z3="4.4824126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.67868703" y3="-1.97650711" z3="4.79153439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.77404625" y3="-2.07075784" z3="4.92481022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.47007304" y3="-1.00737891" z3="4.30785462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.03991804" y3="-2.01062788" z3="6.15162373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.1414514" y3="-1.28156819" z3="7.6694509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.71726746" y3="-2.28724365" z3="7.490331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.59418646" y3="-1.34096219" z3="8.67694622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.01500063" y3="-0.24888819" z3="7.65685753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4363396" y3="0.7657772" z3="7.79270944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53906799" y3="-0.24993412" z3="6.65894938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03318443" y3="-0.50123996" z3="8.73959565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.50056088" y3="-1.49052631" z3="8.56971824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.47915284" y3="-0.57013977" z3="9.71732904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1259618" y3="0.56769122" z3="8.82889866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.77172473" y3="0.33826364" z3="9.69566597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.65818895" y3="1.54652555" z3="9.04795006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.99564041" y3="0.68917617" z3="7.57847062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.41420016" y3="1.02851081" z3="6.70370297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81255862" y3="1.41510576" z3="7.73240002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.45414479" y3="-0.2824441" z3="7.31911648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.39552894" y3="-2.97068696" z3="6.94094391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.6629234" y3="-2.44577708" z3="7.90519944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.20374089" y3="-0.9993249" z3="6.62527099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.98641463" y3="-0.19509208" z3="5.91302256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.76831992" y3="3.37289782" z3="8.13451704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.54605519" y3="3.68014827" z3="8.85598859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.64618613" y3="4.18875515" z3="7.40210126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.81836318" y3="3.27409591" z3="8.68986595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.13684404" y3="2.06084084" z3="7.44665541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.07120789" y3="2.19347523" z3="6.86980212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.35418244" y3="1.80706602" z3="6.71144867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.31200291" y3="0.91420864" z3="8.43676845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07391195" y3="1.19802837" z3="9.18977277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38938295" y3="0.7284799" z3="9.01308975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.81910972" y3="-0.39399507" z3="7.86948984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.92669172" y3="-1.39032643" z3="8.65175348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.58149231" y3="-0.26561937" z3="7.06828154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.728,-2.0415,1.656;-5.2029,-1.1394,2.0772;-5.1895,-2.223,.6704;-3.6607,-1.8124,1.4903;-4.8965,-3.2533,2.5711;-4.5176,-4.1542,2.0541;-5.974,-3.4336,2.7505;-4.178,-3.1377,3.9175;-3.0899,-3.0187,3.7479;-4.309,-4.077,4.4824;-4.6787,-1.9765,4.7915;-5.774,-2.0708,4.9248;-4.4701,-1.0074,4.3079;-4.0399,-2.0106,6.1516;-2.1415,-1.2816,7.6695;-1.7173,-2.2872,7.4903;-2.5942,-1.341,8.6769;-1.015,-.2489,7.6569;-1.4363,.7658,7.7927;-.5391,-.2499,6.6589;.0332,-.5012,8.7396;.5006,-1.4905,8.5697;-.4792,-.5701,9.7173;1.126,.5677,8.8289;1.7717,.3383,9.6957;.6582,1.5465,9.048;1.9956,.6892,7.5785;1.4142,1.0285,6.7037;2.8126,1.4151,7.7324;2.4541,-.2824,7.3191;-4.3955,-2.9707,6.9409;-4.6629,-2.4458,7.9052;-3.2037,-.9993,6.6253;-2.9864,-.1951,5.913;-3.7683,3.3729,8.1345;-4.5461,3.6801,8.856;-3.6462,4.1888,7.4021;-2.8184,3.2741,8.6899;-4.1368,2.0608,7.4467;-5.0712,2.1935,6.8698;-3.3542,1.8071,6.7114;-4.312,.9142,8.4368;-5.0739,1.198,9.1898;-3.3894,.7285,9.0131;-4.8191,-.394,7.8695;-4.9267,-1.3903,8.6518;-5.5815,-.2656,7.0683;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263306805645</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001887228760 0.000361667167 0.026688187589 0.008421548149</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119320982 -0.000413393 0.000113914 0.000143952 0.000219477 0.000551116 0.000611863 0.000961258 0.001109998 0.001362750 0.001802750 0.002281334 0.002989222 0.003289129 0.003968822 0.004664485 0.005640536 0.005920833 0.006381038 0.006836130 0.008774733 0.011249512 0.012543335 0.013712442 0.016324616 0.018559678 0.019762095 0.022785726 0.025774786 0.029356305 0.029653901 0.033227967 0.033507626 0.035632816 0.038915425 0.039645263 0.042040241 0.042940248 0.046202800 0.047015120 0.047893486 0.050769343 0.052757360 0.053054885 0.053323866 0.056594230 0.057035441 0.059857979 0.065637475 0.066458036 0.068311568 0.069985512 0.072983915 0.075965192 0.076321366 0.077545068 0.077890333 0.080599026 0.081535381 0.086184059 0.092930078 0.096377507 0.098961250 0.104426203 0.108165517 0.110546267 0.112353488 0.112991989 0.115866185 0.117560914 0.126873449 0.131642754 0.134126962 0.136394395 0.142312175 0.144316652 0.148847214 0.152036338 0.154877875 0.160621668 0.169882459 0.173256018 0.180029264 0.188030568 0.193570559 0.203168777 0.205645491 0.217646931 0.223436340 0.233221792 0.247560490 0.277131059 0.296745159 0.313428883 0.347435552 0.377073641 0.391576269 0.421899107 0.469616394 0.532705742 0.553560012 0.588940546 0.606623333 0.608713576 0.627352974 0.699330031 0.746713388 0.758651422 0.768454984 0.770185391 0.773034960 0.779878190 0.785627102 0.792185751 0.795814605 0.798581510 0.801529196 0.826117779 0.829466530 0.833774671 0.840033028 0.844869229 0.853000282 0.878236042 0.879626787 0.900649978 0.901847977 0.907817158 0.919455509 0.925961323 0.933363964 0.933465689 1.068562150 1.102388375 1.286562226</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="-4.74187757" y3="-2.0519193" z3="1.65051884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.20086598" y3="-1.1389554" z3="2.07189239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.21259687" y3="-2.23269809" z3="0.66894715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.67038311" y3="-1.83907198" z3="1.47446546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.91569228" y3="-3.25800828" z3="2.57148198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.5426418" y3="-4.15978289" z3="2.05732665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.99075771" y3="-3.43348509" z3="2.7535053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.19096535" y3="-3.14277377" z3="3.91423374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.10398004" y3="-3.03490938" z3="3.7405737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.32938135" y3="-4.07745679" z3="4.48453966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.67562289" y3="-1.97359409" z3="4.78497176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.7691392" y3="-2.05829014" z3="4.92088637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.46002953" y3="-1.00932104" z3="4.29724581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.03337682" y3="-2.00949677" z3="6.14379966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13541176" y3="-1.28188204" z3="7.66393391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.7083346" y3="-2.28588501" z3="7.48217111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.59049582" y3="-1.34593348" z3="8.67024639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.01097278" y3="-0.24633663" z3="7.65838717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43482348" y3="0.76697735" z3="7.79606965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53122255" y3="-0.2431497" z3="6.66207287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03418551" y3="-0.49954326" z3="8.74404836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.50552947" y3="-1.48654547" z3="8.57183742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.48140999" y3="-0.57414867" z3="9.71967883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.12321748" y3="0.57259395" z3="8.84184428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.76761131" y3="0.34034996" z3="9.70854903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.65205772" y3="1.54852602" z3="9.06541968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.99523603" y3="0.70430946" z3="7.59428966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.41494028" y3="1.04752864" z3="6.72070422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.80990059" y3="1.43140713" z3="7.75422123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.45644743" y3="-0.26426457" z3="7.32996043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.38798837" y3="-2.97066462" z3="6.93210167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.65679151" y3="-2.44656539" z3="7.89676021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.19665331" y3="-0.99878983" z3="6.61874425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.97892413" y3="-0.19338302" z3="5.90789639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.76088792" y3="3.37043594" z3="8.13756563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.53815711" y3="3.67652702" z3="8.8599664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.63815087" y3="4.18808439" z3="7.40727449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.81093328" y3="3.26931479" z3="8.69245118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.13082453" y3="2.06053114" z3="7.44638283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.06495311" y3="2.19562651" z3="6.86976186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.3483945" y3="1.80765914" z3="6.71068002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.3074184" y3="0.91169775" z3="8.4336291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.070421" y3="1.19377301" z3="9.18614819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38574707" y3="0.72468894" z3="9.01099831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.81357515" y3="-0.39530442" z3="7.86286652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.92196963" y3="-1.39298461" z3="8.64337971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.57483845" y3="-0.26555009" z3="7.06092237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7419,-2.0519,1.6505;-5.2009,-1.139,2.0719;-5.2126,-2.2327,.6689;-3.6704,-1.8391,1.4745;-4.9157,-3.258,2.5715;-4.5426,-4.1598,2.0573;-5.9908,-3.4335,2.7535;-4.191,-3.1428,3.9142;-3.104,-3.0349,3.7406;-4.3294,-4.0775,4.4845;-4.6756,-1.9736,4.785;-5.7691,-2.0583,4.9209;-4.46,-1.0093,4.2972;-4.0334,-2.0095,6.1438;-2.1354,-1.2819,7.6639;-1.7083,-2.2859,7.4822;-2.5905,-1.3459,8.6702;-1.011,-.2463,7.6584;-1.4348,.767,7.7961;-.5312,-.2431,6.6621;.0342,-.4995,8.744;.5055,-1.4865,8.5718;-.4814,-.5741,9.7197;1.1232,.5726,8.8418;1.7676,.3403,9.7085;.6521,1.5485,9.0654;1.9952,.7043,7.5943;1.4149,1.0475,6.7207;2.8099,1.4314,7.7542;2.4564,-.2643,7.33;-4.388,-2.9707,6.9321;-4.6568,-2.4466,7.8968;-3.1967,-.9988,6.6187;-2.9789,-.1934,5.9079;-3.7609,3.3704,8.1376;-4.5382,3.6765,8.86;-3.6382,4.1881,7.4073;-2.8109,3.2693,8.6925;-4.1308,2.0605,7.4464;-5.065,2.1956,6.8698;-3.3484,1.8077,6.7107;-4.3074,.9117,8.4336;-5.0704,1.1938,9.1861;-3.3857,.7247,9.011;-4.8136,-.3953,7.8629;-4.922,-1.393,8.6434;-5.5748,-.2656,7.0609;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263308211237</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002693007546 0.000429303643 0.044685570700 0.008420405455</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119320812 -0.000827048 0.000113648 0.000145058 0.000226050 0.000560278 0.000613238 0.000963563 0.001112336 0.001387847 0.001807598 0.002291826 0.003019226 0.003293115 0.003977049 0.004681533 0.005640216 0.006024660 0.006441802 0.006964560 0.008809921 0.011251293 0.012556919 0.013750799 0.016348453 0.018569004 0.019761746 0.022785440 0.025775951 0.029356544 0.029653901 0.033229941 0.033866787 0.035702841 0.038916415 0.039646962 0.042041090 0.042954134 0.046214842 0.047015208 0.047910617 0.050769325 0.052757722 0.053054692 0.053345359 0.056594305 0.057035134 0.059876585 0.065639451 0.066459646 0.068320202 0.070048901 0.072983033 0.075965184 0.076329565 0.077545097 0.077891250 0.080601001 0.081536092 0.086183765 0.092930021 0.096404457 0.099030351 0.104426435 0.108167711 0.110546124 0.112369829 0.113000394 0.115866548 0.117560922 0.126873265 0.131643410 0.134126868 0.136394701 0.142312139 0.144316543 0.148855135 0.152041565 0.154877955 0.160626093 0.169965840 0.173273667 0.180115493 0.188030478 0.193578783 0.203176943 0.205645290 0.217644475 0.223434310 0.233212596 0.247563172 0.277130940 0.296750965 0.313463367 0.347439746 0.377078548 0.391577473 0.421941659 0.469760044 0.532801894 0.553560105 0.589579533 0.606696175 0.608758130 0.627568369 0.699367883 0.746765575 0.758652268 0.768455014 0.770187893 0.773036675 0.779878737 0.785647271 0.792189274 0.795992718 0.798584372 0.801529519 0.826119938 0.829682107 0.833810507 0.840047740 0.844871960 0.853000218 0.878248259 0.879642476 0.900650516 0.901847926 0.907833329 0.919459137 0.925962324 0.933382132 0.933482752 1.068567436 1.102388622 1.286563337</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="-4.74501451" y3="-2.06065536" z3="1.64427831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.19702935" y3="-1.1443379" z3="2.05948416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.21733115" y3="-2.24078615" z3="0.66425598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.67456394" y3="-1.85668611" z3="1.46902593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.93466373" y3="-3.26004359" z3="2.57300435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.58732737" y3="-4.17991733" z3="2.05971163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.01797406" y3="-3.40814356" z3="2.76854368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.19842775" y3="-3.14776636" z3="3.91068149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.11135196" y3="-3.05015043" z3="3.72968057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.34081298" y3="-4.07875973" z3="4.48461659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.66895501" y3="-1.97246388" z3="4.77983791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.76423642" y3="-2.04433028" z3="4.91918787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.44564101" y3="-1.01150769" z3="4.288784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.02608825" y3="-2.0099178" z3="6.13812893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13048046" y3="-1.28250097" z3="7.66016512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.70113036" y3="-2.2851272" z3="7.47621444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.58669488" y3="-1.35021378" z3="8.66556871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00833329" y3="-0.24488996" z3="7.65892198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43442096" y3="0.76727188" z3="7.79820528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52694567" y3="-0.23830866" z3="6.66362733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03500153" y3="-0.49881525" z3="8.74606619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.51070023" y3="-1.48326793" z3="8.57088661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.48288959" y3="-0.57962754" z3="9.71997271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11917403" y3="0.57740286" z3="8.85167175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.76241661" y3="0.34395307" z3="9.71934588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.64273948" y3="1.55037966" z3="9.07861028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.99400464" y3="0.71866528" z3="7.60685404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.41422649" y3="1.06305405" z3="6.73281251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.80476756" y3="1.449004" z3="7.77269746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.46117293" y3="-0.24675123" z3="7.33925869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.38084862" y3="-2.97183723" z3="6.92550889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.65194648" y3="-2.44824467" z3="7.89020559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.19092517" y3="-0.99887031" z3="6.61443779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.97326333" y3="-0.1928375" z3="5.9043478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.75484575" y3="3.36768889" z3="8.1400305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.53179208" y3="3.67298654" z3="8.86309973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.63139681" y3="4.1867048" z3="7.41140978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.80496036" y3="3.26460389" z3="8.69464482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.12595809" y3="2.05949774" z3="7.44628617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.05985293" y3="2.19657463" z3="6.86979946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.34368208" y3="1.80727393" z3="6.71019873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.30383097" y3="0.90906536" z3="8.43141157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06772427" y3="1.19003682" z3="9.18344198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38290105" y3="0.72104721" z3="9.00962974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80929455" y3="-0.39703826" z3="7.85813765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.91851847" y3="-1.39573513" z3="8.63721234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.56963382" y3="-0.26634154" z3="7.05544892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.745,-2.0607,1.6443;-5.197,-1.1443,2.0595;-5.2173,-2.2408,.6643;-3.6746,-1.8567,1.469;-4.9347,-3.26,2.573;-4.5873,-4.1799,2.0597;-6.018,-3.4081,2.7685;-4.1984,-3.1478,3.9107;-3.1114,-3.0502,3.7297;-4.3408,-4.0788,4.4846;-4.669,-1.9725,4.7798;-5.7642,-2.0443,4.9192;-4.4456,-1.0115,4.2888;-4.0261,-2.0099,6.1381;-2.1305,-1.2825,7.6602;-1.7011,-2.2851,7.4762;-2.5867,-1.3502,8.6656;-1.0083,-.2449,7.6589;-1.4344,.7673,7.7982;-.5269,-.2383,6.6636;.035,-.4988,8.7461;.5107,-1.4833,8.5709;-.4829,-.5796,9.72;1.1192,.5774,8.8517;1.7624,.344,9.7193;.6427,1.5504,9.0786;1.994,.7187,7.6069;1.4142,1.0631,6.7328;2.8048,1.449,7.7727;2.4612,-.2468,7.3393;-4.3808,-2.9718,6.9255;-4.6519,-2.4482,7.8902;-3.1909,-.9989,6.6144;-2.9733,-.1928,5.9043;-3.7548,3.3677,8.14;-4.5318,3.673,8.8631;-3.6314,4.1867,7.4114;-2.805,3.2646,8.6946;-4.126,2.0595,7.4463;-5.0599,2.1966,6.8698;-3.3437,1.8073,6.7102;-4.3038,.9091,8.4314;-5.0677,1.19,9.1834;-3.3829,.721,9.0096;-4.8093,-.397,7.8581;-4.9185,-1.3957,8.6372;-5.5696,-.2663,7.0554;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263283992531</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005252136435 0.000842228344 0.031672806218 0.008421027070</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119320699 -0.002741195 0.000113592 0.000145083 0.000226705 0.000563859 0.000617006 0.000968251 0.001116536 0.001386040 0.001809934 0.002329872 0.003199234 0.003510748 0.004041671 0.004720948 0.005641090 0.006105123 0.006514555 0.007810422 0.008906689 0.011252613 0.012554874 0.013867882 0.016456199 0.018788045 0.019781411 0.022797841 0.025775448 0.029357664 0.029653987 0.033230983 0.034701793 0.036098558 0.038918907 0.039648169 0.042041065 0.042952103 0.046279081 0.047016994 0.047961633 0.050770346 0.052761152 0.053054143 0.053453631 0.056601831 0.057041824 0.059881088 0.065640375 0.066460604 0.068325055 0.070098965 0.072982052 0.075968740 0.076326501 0.077544725 0.077891537 0.080601325 0.081535930 0.086193261 0.092930073 0.096453060 0.099190065 0.104426476 0.108177815 0.110545858 0.112385502 0.113010234 0.115867439 0.117560998 0.126885193 0.131648512 0.134138974 0.136396254 0.142313505 0.144316941 0.148928598 0.152099794 0.154884214 0.160731559 0.170350871 0.173361072 0.180136968 0.188033842 0.193650269 0.203188133 0.205659545 0.217639218 0.223484393 0.233225916 0.247753826 0.277132877 0.296785497 0.313523520 0.347544324 0.377078789 0.391577677 0.421968407 0.470125244 0.533213994 0.553560332 0.591599340 0.606915825 0.608911778 0.628084544 0.699445986 0.747124063 0.758659244 0.768455807 0.770189872 0.773038114 0.779880492 0.785675715 0.792193981 0.796596212 0.798591260 0.801529486 0.826120942 0.829845724 0.833900330 0.840055862 0.844875250 0.853000256 0.878293902 0.879651243 0.900650397 0.901847871 0.907834872 0.919466471 0.925962044 0.933402155 0.933568426 1.068568296 1.102388669 1.286563172</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="-4.75789146" y3="-2.06924846" z3="1.64169401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.19174506" y3="-1.14089676" z3="2.05849778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.23950738" y3="-2.24746256" z3="0.66422673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.6814622" y3="-1.88421304" z3="1.45669842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.95285026" y3="-3.26342299" z3="2.57323481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.59991321" y3="-4.17195159" z3="2.06510763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.02646188" y3="-3.41692776" z3="2.76043671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21597609" y3="-3.15594453" z3="3.90930654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.12605144" y3="-3.0772797" z3="3.72436177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.37248578" y3="-4.08350145" z3="4.4883039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.66456327" y3="-1.96561045" z3="4.77419255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.76241541" y3="-2.01793105" z3="4.91588107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.42377492" y3="-1.0091622" z3="4.2787733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.01940963" y3="-2.00834151" z3="6.13162151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.1251999" y3="-1.28319834" z3="7.65720879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69413673" y3="-2.28474691" z3="7.47162208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.58285227" y3="-1.3538279" z3="8.66177155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.0047932" y3="-0.24378184" z3="7.65995461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43294952" y3="0.76736666" z3="7.80019158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52152528" y3="-0.23449259" z3="6.66554015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03686124" y3="-0.49786717" z3="8.74868649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.51712048" y3="-1.47959172" z3="8.57059452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.4832238" y3="-0.58489028" z3="9.7208983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11595675" y3="0.58262657" z3="8.861452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.7580958" y3="0.34857339" z3="9.72971099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.63451123" y3="1.55248997" z3="9.09106076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.99309939" y3="0.73287364" z3="7.61936938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.41349628" y3="1.07740386" z3="6.74535103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.79957071" y3="1.46677396" z3="7.78971526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.46578878" y3="-0.22913671" z3="7.34944544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.37430385" y3="-2.97200263" z3="6.91679709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.64732031" y3="-2.44973911" z3="7.88234603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.18433876" y3="-0.99842648" z3="6.61059951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.96595189" y3="-0.19096499" z3="5.90231785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.74861698" y3="3.36483356" z3="8.14244539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.52502427" y3="3.66956406" z3="8.86634353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.62456626" y3="4.18507371" z3="7.41529999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.79862787" y3="3.25972305" z3="8.69653832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.12119252" y3="2.05832207" z3="7.44633251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.05493183" y3="2.19742202" z3="6.87007565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.3391914" y3="1.80668394" z3="6.70976101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.30025744" y3="0.90623762" z3="8.42936482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06522377" y3="1.1858769" z3="9.18080615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38010672" y3="0.71740885" z3="9.00853322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80454241" y3="-0.39900931" z3="7.85304898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.91480908" y3="-1.3992197" z3="8.63029229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.56379064" y3="-0.26712679" z3="7.04953985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7579,-2.0692,1.6417;-5.1917,-1.1409,2.0585;-5.2395,-2.2475,.6642;-3.6815,-1.8842,1.4567;-4.9529,-3.2634,2.5732;-4.5999,-4.172,2.0651;-6.0265,-3.4169,2.7604;-4.216,-3.1559,3.9093;-3.1261,-3.0773,3.7244;-4.3725,-4.0835,4.4883;-4.6646,-1.9656,4.7742;-5.7624,-2.0179,4.9159;-4.4238,-1.0092,4.2788;-4.0194,-2.0083,6.1316;-2.1252,-1.2832,7.6572;-1.6941,-2.2847,7.4716;-2.5829,-1.3538,8.6618;-1.0048,-.2438,7.66;-1.4329,.7674,7.8002;-.5215,-.2345,6.6655;.0369,-.4979,8.7487;.5171,-1.4796,8.5706;-.4832,-.5849,9.7209;1.116,.5826,8.8615;1.7581,.3486,9.7297;.6345,1.5525,9.0911;1.9931,.7329,7.6194;1.4135,1.0774,6.7454;2.7996,1.4668,7.7897;2.4658,-.2291,7.3494;-4.3743,-2.972,6.9168;-4.6473,-2.4497,7.8823;-3.1843,-.9984,6.6106;-2.966,-.191,5.9023;-3.7486,3.3648,8.1424;-4.525,3.6696,8.8663;-3.6246,4.1851,7.4153;-2.7986,3.2597,8.6965;-4.1212,2.0583,7.4463;-5.0549,2.1974,6.8701;-3.3392,1.8067,6.7098;-4.3003,.9062,8.4294;-5.0652,1.1859,9.1808;-3.3801,.7174,9.0085;-4.8045,-.399,7.853;-4.9148,-1.3992,8.6303;-5.5638,-.2671,7.0495;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263255051027</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006975588149 0.001195837511 0.037098135754 0.008420772512</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119320689 -0.003457263 0.000120745 0.000148122 0.000227413 0.000565903 0.000617444 0.000968191 0.001116649 0.001416254 0.001810310 0.002335007 0.003213650 0.003682774 0.004110804 0.004727154 0.005641293 0.006118837 0.006518842 0.008316464 0.008987735 0.011253550 0.012567664 0.013975811 0.016570390 0.019329453 0.020037996 0.022859520 0.025785845 0.029358906 0.029654534 0.033231371 0.035273729 0.037817626 0.038927874 0.039648354 0.042041294 0.042998875 0.046453016 0.047025799 0.048054601 0.050774444 0.052770070 0.053053736 0.053764336 0.056621794 0.057070506 0.059881832 0.065640404 0.066460339 0.068324578 0.070085475 0.072981845 0.075979511 0.076403644 0.077545726 0.077897271 0.080617137 0.081536515 0.086231394 0.092931340 0.096505372 0.099465675 0.104426471 0.108193114 0.110547470 0.112413522 0.113033329 0.115869011 0.117561117 0.126997582 0.131723078 0.134201516 0.136395868 0.142312916 0.144316978 0.149042239 0.152203203 0.154898481 0.161011568 0.170928981 0.173560151 0.180156004 0.188059123 0.193850443 0.203417207 0.205700541 0.217822995 0.223488038 0.233216913 0.248088706 0.277132119 0.296811838 0.313517389 0.348170527 0.377090424 0.391577620 0.422005821 0.470969155 0.534400942 0.553561228 0.596123059 0.607469801 0.609563251 0.629061372 0.699559312 0.748722344 0.758665903 0.768461755 0.770191416 0.773038688 0.779882611 0.786111057 0.792196167 0.797796936 0.798609824 0.801533128 0.826120937 0.829870044 0.834260650 0.840061275 0.844876247 0.853000646 0.878375077 0.879676517 0.900653979 0.901848124 0.907841817 0.919472292 0.925964315 0.933401864 0.933608632 1.068583616 1.102388633 1.286565339</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="-4.7640147" y3="-2.07811482" z3="1.63522165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.19182614" y3="-1.15148555" z3="2.05164638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.25330701" y3="-2.25458819" z3="0.66178639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.69239245" y3="-1.89729074" z3="1.44596013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.96596253" y3="-3.26654436" z3="2.57305619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.63701135" y3="-4.19524982" z3="2.06414316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.05024565" y3="-3.39589993" z3="2.7745413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.22322725" y3="-3.15897271" z3="3.90673037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.1359412" y3="-3.09065281" z3="3.72271883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.38936398" y3="-4.08091308" z3="4.4906386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.65973037" y3="-1.96463805" z3="4.76659696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.75403176" y3="-2.00998423" z3="4.90919294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.4163521" y3="-1.01363253" z3="4.26805904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.01379357" y3="-2.00763647" z3="6.12380905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12002516" y3="-1.28435661" z3="7.65230902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68665746" y3="-2.28460235" z3="7.46482883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.57993296" y3="-1.35866697" z3="8.65572336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00104149" y3="-0.24276396" z3="7.66122273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4312981" y3="0.76725742" z3="7.8026978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51446253" y3="-0.23006306" z3="6.66827336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03829243" y3="-0.4969871" z3="8.75251797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.52349293" y3="-1.47582408" z3="8.57201797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.48426651" y3="-0.59016366" z3="9.7228476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11257214" y3="0.5876114" z3="8.87322741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.75401699" y3="0.35148977" z3="9.74118465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.62694655" y3="1.55405968" z3="9.10731138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.99123832" y3="0.74878923" z3="7.63376463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.41178747" y3="1.09568985" z3="6.76092135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.79419749" y3="1.48519137" z3="7.80930244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.46816488" y3="-0.20948616" z3="7.3594724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.36915508" y3="-2.97190696" z3="6.90790235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.64302677" y3="-2.45068486" z3="7.87383766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.17811873" y3="-0.99859424" z3="6.6043599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.95873969" y3="-0.1901066" z3="5.89753252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.74068653" y3="3.36199093" z3="8.14485659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.51651206" y3="3.66611944" z3="8.86960624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.61576101" y3="4.18367507" z3="7.41948525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.79071588" y3="3.25441849" z3="8.69849754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.11508811" y3="2.05750229" z3="7.44593896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.04853581" y3="2.19913165" z3="6.8698412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.3333755" y3="1.80617267" z3="6.7089973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.29600128" y3="0.90364059" z3="8.42648184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06210882" y3="1.18197159" z3="9.17724564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37692198" y3="0.71337464" z3="9.0068726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79974059" y3="-0.40028546" z3="7.84699605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.91102808" y3="-1.40166784" z3="8.62251528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.55779302" y3="-0.26698557" z3="7.04266102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="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 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.764,-2.0781,1.6352;-5.1918,-1.1515,2.0516;-5.2533,-2.2546,.6618;-3.6924,-1.8973,1.446;-4.966,-3.2665,2.5731;-4.637,-4.1952,2.0641;-6.0502,-3.3959,2.7745;-4.2232,-3.159,3.9067;-3.1359,-3.0907,3.7227;-4.3894,-4.0809,4.4906;-4.6597,-1.9646,4.7666;-5.754,-2.01,4.9092;-4.4164,-1.0136,4.2681;-4.0138,-2.0076,6.1238;-2.12,-1.2844,7.6523;-1.6867,-2.2846,7.4648;-2.5799,-1.3587,8.6557;-1.001,-.2428,7.6612;-1.4313,.7673,7.8027;-.5145,-.2301,6.6683;.0383,-.497,8.7525;.5235,-1.4758,8.572;-.4843,-.5902,9.7228;1.1126,.5876,8.8732;1.754,.3515,9.7412;.6269,1.5541,9.1073;1.9912,.7488,7.6338;1.4118,1.0957,6.7609;2.7942,1.4852,7.8093;2.4682,-.2095,7.3595;-4.3692,-2.9719,6.9079;-4.643,-2.4507,7.8738;-3.1781,-.9986,6.6044;-2.9587,-.1901,5.8975;-3.7407,3.362,8.1449;-4.5165,3.6661,8.8696;-3.6158,4.1837,7.4195;-2.7907,3.2544,8.6985;-4.1151,2.0575,7.4459;-5.0485,2.1991,6.8698;-3.3334,1.8062,6.709;-4.296,.9036,8.4265;-5.0621,1.182,9.1772;-3.3769,.7134,9.0069;-4.7997,-.4003,7.847;-4.911,-1.4017,8.6225;-5.5578,-.267,7.0427;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263282352515</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005258568992 0.000952674975 0.029648001793 0.008420428129</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119321278 -0.002274699 0.000120159 0.000149139 0.000227880 0.000569295 0.000618897 0.000968863 0.001119646 0.001429280 0.001812204 0.002334802 0.003213321 0.003687209 0.004112315 0.004729633 0.005643841 0.006120136 0.006518721 0.008312711 0.008980443 0.011253419 0.012579790 0.013985739 0.016583596 0.019452455 0.020443638 0.022930800 0.025819884 0.029359035 0.029655395 0.033231618 0.035443511 0.038905558 0.039381812 0.039648422 0.042044601 0.043143700 0.046638171 0.047041059 0.048132824 0.050777351 0.052773335 0.053053695 0.054079015 0.056616205 0.057065135 0.059893459 0.065640503 0.066466057 0.068325611 0.070161125 0.072985898 0.075984345 0.076554371 0.077548413 0.077907389 0.080642470 0.081538327 0.086273333 0.092932311 0.096538089 0.099769241 0.104426408 0.108234250 0.110548449 0.112446263 0.113065179 0.115874293 0.117561853 0.127242604 0.131866633 0.134269666 0.136398447 0.142312964 0.144319397 0.149111365 0.152263450 0.154906041 0.161122273 0.171030429 0.173607003 0.180186558 0.188072493 0.193934733 0.203572620 0.205720095 0.217966287 0.223488512 0.233202421 0.248316509 0.277131072 0.296822752 0.313531541 0.348632010 0.377095745 0.391577603 0.422058779 0.471636625 0.535256935 0.553562672 0.598553763 0.607747778 0.610394690 0.629662007 0.699653208 0.750985815 0.758676192 0.768477430 0.770192679 0.773038674 0.779884465 0.786762078 0.792198107 0.798575000 0.800513114 0.801587031 0.826120922 0.829887792 0.834718293 0.840064495 0.844878183 0.853001274 0.878398124 0.879686958 0.900679843 0.901856097 0.907867052 0.919473964 0.925965378 0.933402038 0.933612970 1.068603901 1.102390012 1.286568668</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="-4.77441149" y3="-2.08728911" z3="1.63079621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.18492303" y3="-1.14587689" z3="2.04154644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.26527839" y3="-2.26236619" z3="0.65944039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.69634836" y3="-1.92693874" z3="1.43571507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.9901236" y3="-3.27004051" z3="2.57494855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66571941" y3="-4.19526803" z3="2.070193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.06891134" y3="-3.39365749" z3="2.77620046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23728747" y3="-3.16634673" z3="3.90415299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.14816102" y3="-3.11201905" z3="3.709069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.40557293" y3="-4.08330724" z3="4.49159182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.65356036" y3="-1.96232554" z3="4.76266003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.75229929" y3="-1.9871166" z3="4.90980173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.39479678" y3="-1.01572098" z3="4.25849353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.00614925" y3="-2.00812154" z3="6.11894595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11491375" y3="-1.28518621" z3="7.64878214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.67950053" y3="-2.28409118" z3="7.45888148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.57591358" y3="-1.36314744" z3="8.65124785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99818874" y3="-0.2417193" z3="7.66170116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43053734" y3="0.76723927" z3="7.80426667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50996614" y3="-0.22613776" z3="6.66984016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0390161" y3="-0.49650514" z3="8.75463557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.52859833" y3="-1.47261539" z3="8.57151147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.48599895" y3="-0.59586824" z3="9.7230481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.10807834" y3="0.59218204" z3="8.88336956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.74897711" y3="0.35411189" z3="9.75144313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.61710421" y3="1.55500456" z3="9.12215828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.98836554" y3="0.76482576" z3="7.64643883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.40897403" y3="1.1141438" z3="6.7741946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78742718" y3="1.50416229" z3="7.82835098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.47095634" y3="-0.18951098" z3="7.36726432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.36196566" y3="-2.97301329" z3="6.9021139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.6384248" y3="-2.45171956" z3="7.86801191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.17204904" y3="-0.99876689" z3="6.60054997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.95271679" y3="-0.19017496" z3="5.89396374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.73322337" y3="3.35913298" z3="8.14756408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.50860461" y3="3.66249923" z3="8.87313207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.60744182" y3="4.18231158" z3="7.42403935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.78330197" y3="3.24921681" z3="8.70084506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.10921084" y3="2.05659477" z3="7.44586772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.04232999" y3="2.20061126" z3="6.86984195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.32765561" y3="1.80563133" z3="6.70860152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.29191012" y3="0.90120707" z3="8.42425002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.05888205" y3="1.1787077" z3="9.17442058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37369769" y3="0.70960977" z3="9.0055573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79518514" y3="-0.40168843" z3="7.84227064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.90760841" y3="-1.40396527" z3="8.61648944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.55221154" y3="-0.26735013" z3="7.03714312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7744,-2.0873,1.6308;-5.1849,-1.1459,2.0415;-5.2653,-2.2624,.6594;-3.6963,-1.9269,1.4357;-4.9901,-3.27,2.5749;-4.6657,-4.1953,2.0702;-6.0689,-3.3937,2.7762;-4.2373,-3.1663,3.9042;-3.1482,-3.112,3.7091;-4.4056,-4.0833,4.4916;-4.6536,-1.9623,4.7627;-5.7523,-1.9871,4.9098;-4.3948,-1.0157,4.2585;-4.0061,-2.0081,6.1189;-2.1149,-1.2852,7.6488;-1.6795,-2.2841,7.4589;-2.5759,-1.3631,8.6512;-.9982,-.2417,7.6617;-1.4305,.7672,7.8043;-.51,-.2261,6.6698;.039,-.4965,8.7546;.5286,-1.4726,8.5715;-.486,-.5959,9.723;1.1081,.5922,8.8834;1.749,.3541,9.7514;.6171,1.555,9.1222;1.9884,.7648,7.6464;1.409,1.1141,6.7742;2.7874,1.5042,7.8284;2.471,-.1895,7.3673;-4.362,-2.973,6.9021;-4.6384,-2.4517,7.868;-3.172,-.9988,6.6005;-2.9527,-.1902,5.894;-3.7332,3.3591,8.1476;-4.5086,3.6625,8.8731;-3.6074,4.1823,7.424;-2.7833,3.2492,8.7008;-4.1092,2.0566,7.4459;-5.0423,2.2006,6.8698;-3.3277,1.8056,6.7086;-4.2919,.9012,8.4243;-5.0589,1.1787,9.1744;-3.3737,.7096,9.0056;-4.7952,-.4017,7.8423;-4.9076,-1.404,8.6165;-5.5522,-.2674,7.0371;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263294808309</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004675700888 0.000752163952 0.027185654165 0.008424301329</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119322098 -0.001526403 0.000121560 0.000150963 0.000228467 0.000571427 0.000625728 0.000969710 0.001123653 0.001437817 0.001818058 0.002340064 0.003214927 0.003694391 0.004121633 0.004740662 0.005646884 0.006120146 0.006518316 0.008330656 0.009021542 0.011253993 0.012578918 0.013985870 0.016587508 0.019467059 0.020671479 0.022974238 0.025877727 0.029359191 0.029656866 0.033231488 0.035612185 0.038921521 0.039647700 0.040224593 0.042049750 0.043305036 0.046735754 0.047057070 0.048149383 0.050778958 0.052774859 0.053053419 0.054206391 0.056631591 0.057086495 0.059901735 0.065640809 0.066476677 0.068327170 0.070318732 0.073007513 0.075984541 0.076686386 0.077552752 0.077914901 0.080654475 0.081539142 0.086298771 0.092932997 0.096566548 0.100064900 0.104426356 0.108295954 0.110547823 0.112468688 0.113102648 0.115880649 0.117562849 0.127518917 0.132047892 0.134303808 0.136420043 0.142317586 0.144319268 0.149116507 0.152263515 0.154905769 0.161121479 0.171033756 0.173610243 0.180195635 0.188074058 0.193931127 0.203585109 0.205720593 0.218067174 0.223499684 0.233200919 0.248316921 0.277133150 0.296822893 0.313600365 0.348702698 0.377102229 0.391578115 0.422128643 0.471995096 0.535661601 0.553564025 0.599224889 0.607811963 0.610646254 0.629690713 0.699675869 0.752983561 0.758696313 0.768491281 0.770194226 0.773038708 0.779885743 0.787119921 0.792199360 0.798579994 0.801468236 0.802960015 0.826120912 0.829887647 0.835039313 0.840067300 0.844882978 0.853001822 0.878477251 0.879727127 0.900696737 0.901869344 0.907919377 0.919488677 0.925966360 0.933411004 0.933873314 1.068634658 1.102394092 1.286570066</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="-4.78312666" y3="-2.09621197" z3="1.62703195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.18686159" y3="-1.15785312" z3="2.04074758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.28663934" y3="-2.26920005" z3="0.65887728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.70929794" y3="-1.94029796" z3="1.42676942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.00153623" y3="-3.27282363" z3="2.57495862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.69290507" y3="-4.20805166" z3="2.07151348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.08376258" y3="-3.38126957" z3="2.78325574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.24628571" y3="-3.17182158" z3="3.90144658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.15781973" y3="-3.13259228" z3="3.70728679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.43218522" y3="-4.08495786" z3="4.49656706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.64784355" y3="-1.95833655" z3="4.75397289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.74256745" y3="-1.9761027" z3="4.90072681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.38312832" y3="-1.01666147" z3="4.24799442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.00007791" y3="-2.00712566" z3="6.11041312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11008823" y3="-1.28637165" z3="7.6443098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.67249762" y3="-2.28401216" z3="7.45278724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.57296821" y3="-1.36764026" z3="8.64572923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99512323" y3="-0.24088715" z3="7.66248621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42963723" y3="0.76693405" z3="7.80627309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50417594" y3="-0.22200943" z3="6.67187895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0398096" y3="-0.49619417" z3="8.75750881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.53451908" y3="-1.46911403" z3="8.57098213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.48780643" y3="-0.6028049" z3="9.72376044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.10326838" y3="0.59703021" z3="8.89505925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.74386017" y3="0.3567446" z3="9.76264649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.60704755" y3="1.55583243" z3="9.13901141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.98464916" y3="0.78197079" z3="7.66074936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.40478086" y3="1.13433521" z3="6.7902109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77988494" y3="1.52378879" z3="7.84857717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.47193756" y3="-0.1682132" z3="7.37599193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.35627357" y3="-2.97316597" z3="6.89206312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.63397491" y3="-2.45323993" z3="7.85841952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.16582642" y3="-0.99880382" z3="6.59465631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.94517656" y3="-0.18895153" z3="5.88976519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.72349993" y3="3.35626475" z3="8.1501148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.49870279" y3="3.65945297" z3="8.87588017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.59589267" y3="4.18073064" z3="7.42839913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.7740482" y3="3.24356075" z3="8.70362665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.10133508" y3="2.05584037" z3="7.44548179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.03359842" y3="2.20272306" z3="6.86882642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.31951648" y3="1.80497335" z3="6.70851262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.28708803" y3="0.89877317" z3="8.42135527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.05535171" y3="1.17557288" z3="9.17047153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37027691" y3="0.70538041" z3="9.00427427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.7901964" y3="-0.40274119" z3="7.83596604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.90426428" y3="-1.40659003" z3="8.60809164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.54588478" y3="-0.26652566" z3="7.02992321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7831,-2.0962,1.627;-5.1869,-1.1579,2.0407;-5.2866,-2.2692,.6589;-3.7093,-1.9403,1.4268;-5.0015,-3.2728,2.575;-4.6929,-4.2081,2.0715;-6.0838,-3.3813,2.7833;-4.2463,-3.1718,3.9014;-3.1578,-3.1326,3.7073;-4.4322,-4.085,4.4966;-4.6478,-1.9583,4.754;-5.7426,-1.9761,4.9007;-4.3831,-1.0167,4.248;-4.0001,-2.0071,6.1104;-2.1101,-1.2864,7.6443;-1.6725,-2.284,7.4528;-2.573,-1.3676,8.6457;-.9951,-.2409,7.6625;-1.4296,.7669,7.8063;-.5042,-.222,6.6719;.0398,-.4962,8.7575;.5345,-1.4691,8.571;-.4878,-.6028,9.7238;1.1033,.597,8.8951;1.7439,.3567,9.7626;.607,1.5558,9.139;1.9846,.782,7.6607;1.4048,1.1343,6.7902;2.7799,1.5238,7.8486;2.4719,-.1682,7.376;-4.3563,-2.9732,6.8921;-4.634,-2.4532,7.8584;-3.1658,-.9988,6.5947;-2.9452,-.189,5.8898;-3.7235,3.3563,8.1501;-4.4987,3.6595,8.8759;-3.5959,4.1807,7.4284;-2.774,3.2436,8.7036;-4.1013,2.0558,7.4455;-5.0336,2.2027,6.8688;-3.3195,1.805,6.7085;-4.2871,.8988,8.4214;-5.0554,1.1756,9.1705;-3.3703,.7054,9.0043;-4.7902,-.4027,7.836;-4.9043,-1.4066,8.6081;-5.5459,-.2665,7.0299;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263293929020</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004630772766 0.000703632084 0.033799244009 0.008418202523</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119323014 -0.001459006 0.000120378 0.000150547 0.000228792 0.000572380 0.000624727 0.000970260 0.001128713 0.001437973 0.001830218 0.002354338 0.003222378 0.003733388 0.004182843 0.004760716 0.005651492 0.006124072 0.006517941 0.008419832 0.009116901 0.011258974 0.012580044 0.013985840 0.016589078 0.019465167 0.020781045 0.022987243 0.025986865 0.029364887 0.029658931 0.033231738 0.035967031 0.038932788 0.039647879 0.040734943 0.042064392 0.043411552 0.046755588 0.047059291 0.048147401 0.050779431 0.052774974 0.053053408 0.054249778 0.056650915 0.057107149 0.059902254 0.065643169 0.066487148 0.068327095 0.070449727 0.073047013 0.075984250 0.076779249 0.077554898 0.077918184 0.080658012 0.081539828 0.086327519 0.092934427 0.096594266 0.100323888 0.104426379 0.108360071 0.110550329 0.112481942 0.113123222 0.115884688 0.117564141 0.127756686 0.132211641 0.134306986 0.136468808 0.142329031 0.144319541 0.149117450 0.152272323 0.154906288 0.161123308 0.171094815 0.173642808 0.180212279 0.188074372 0.193943845 0.203592794 0.205721296 0.218058424 0.223497799 0.233192554 0.248318620 0.277131104 0.296823211 0.313623729 0.348707253 0.377128959 0.391580871 0.422261147 0.472325566 0.535919552 0.553564568 0.599356850 0.607818640 0.610661322 0.629731302 0.699677295 0.754467535 0.758735566 0.768504589 0.770198367 0.773039072 0.779887336 0.787190546 0.792200594 0.798581115 0.801501187 0.804942292 0.826120968 0.829912862 0.835305413 0.840074213 0.844884293 0.853002821 0.878716764 0.879831034 0.900722842 0.901886506 0.907942413 0.919518952 0.925970852 0.933411872 0.934241924 1.068653872 1.102397114 1.286569904</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="-4.79295415" y3="-2.105547" z3="1.62129016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.17967026" y3="-1.15239948" z3="2.02908379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.29596721" y3="-2.2778988" z3="0.65618126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71376908" y3="-1.96894182" z3="1.41488101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.02397656" y3="-3.27579334" z3="2.57723459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.72670431" y3="-4.21439558" z3="2.07661664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.10482771" y3="-3.37234494" z3="2.79155761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.25783008" y3="-3.17653008" z3="3.89893926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17219291" y3="-3.14145143" z3="3.69612925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.43584192" y3="-4.0847197" z3="4.49379861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.64408216" y3="-1.95979637" z3="4.75065736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.7430522" y3="-1.95830074" z3="4.9016012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.36695034" y3="-1.02221677" z3="4.23955701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.99423605" y3="-2.00898513" z3="6.10599346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10527683" y3="-1.28820904" z3="7.64064642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.66501297" y3="-2.28433486" z3="7.44722124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.56994738" y3="-1.37308153" z3="8.64093987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9926946" y3="-0.24017438" z3="7.66371502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4297668" y3="0.76634052" z3="7.80879708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.49954544" y3="-0.21792291" z3="6.67429554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04045532" y3="-0.49552235" z3="8.76047491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54026633" y3="-1.46529033" z3="8.57109987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.48907096" y3="-0.60877439" z3="9.72482642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.09829938" y3="0.60196719" z3="8.90572011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.73947379" y3="0.35911923" z3="9.77211143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.59732492" y3="1.55672366" z3="9.15558201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97927492" y3="0.79943252" z3="7.67320859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39830377" y3="1.15595668" z3="6.80511224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77143777" y3="1.54296465" z3="7.86668286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.47028603" y3="-0.14670978" z3="7.38171657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.35123222" y3="-2.97463228" z3="6.88754139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.63042755" y3="-2.45411726" z3="7.85333113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.16010477" y3="-1.00063246" z3="6.5902294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.93909432" y3="-0.19091746" z3="5.88540464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.71365892" y3="3.35274217" z3="8.15226074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.48911332" y3="3.65588407" z3="8.87779996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.58377559" y3="4.17840346" z3="7.43231427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.76502932" y3="3.23724334" z3="8.70662796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.09301326" y3="2.05433852" z3="7.44471703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.0241302" y3="2.20403256" z3="6.86694506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.31055423" y3="1.80311563" z3="6.70853061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.28246448" y3="0.89613258" z3="8.4184435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.05221022" y3="1.17275968" z3="9.16609078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.36735442" y3="0.70081873" z3="9.0033732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78560392" y3="-0.40413679" z3="7.83062083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.90149735" y3="-1.40830828" z3="8.60186119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.53997224" y3="-0.26655262" z3="7.02358875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.793,-2.1055,1.6213;-5.1797,-1.1524,2.0291;-5.296,-2.2779,.6562;-3.7138,-1.9689,1.4149;-5.024,-3.2758,2.5772;-4.7267,-4.2144,2.0766;-6.1048,-3.3723,2.7916;-4.2578,-3.1765,3.8989;-3.1722,-3.1415,3.6961;-4.4358,-4.0847,4.4938;-4.6441,-1.9598,4.7507;-5.7431,-1.9583,4.9016;-4.367,-1.0222,4.2396;-3.9942,-2.009,6.106;-2.1053,-1.2882,7.6406;-1.665,-2.2843,7.4472;-2.5699,-1.3731,8.6409;-.9927,-.2402,7.6637;-1.4298,.7663,7.8088;-.4995,-.2179,6.6743;.0405,-.4955,8.7605;.5403,-1.4653,8.5711;-.4891,-.6088,9.7248;1.0983,.602,8.9057;1.7395,.3591,9.7721;.5973,1.5567,9.1556;1.9793,.7994,7.6732;1.3983,1.156,6.8051;2.7714,1.543,7.8667;2.4703,-.1467,7.3817;-4.3512,-2.9746,6.8875;-4.6304,-2.4541,7.8533;-3.1601,-1.0006,6.5902;-2.9391,-.1909,5.8854;-3.7137,3.3527,8.1523;-4.4891,3.6559,8.8778;-3.5838,4.1784,7.4323;-2.765,3.2372,8.7066;-4.093,2.0543,7.4447;-5.0241,2.204,6.8669;-3.3106,1.8031,6.7085;-4.2825,.8961,8.4184;-5.0522,1.1728,9.1661;-3.3674,.7008,9.0034;-4.7856,-.4041,7.8306;-4.9015,-1.4083,8.6019;-5.54,-.2666,7.0236;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263282675847</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004085760902 0.000801157622 0.031674589450 0.008419221201</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119323683 -0.001835371 0.000119402 0.000150446 0.000228858 0.000572567 0.000624427 0.000971402 0.001128011 0.001440031 0.001833279 0.002360020 0.003226283 0.003748534 0.004234155 0.004768829 0.005655948 0.006159161 0.006517634 0.008504125 0.009207467 0.011267950 0.012584077 0.013993244 0.016594890 0.019469755 0.020881375 0.022990962 0.026217048 0.029388757 0.029661937 0.033233446 0.036789441 0.038967376 0.039648100 0.041233875 0.042139794 0.043498122 0.046753894 0.047059517 0.048185210 0.050779271 0.052774955 0.053052920 0.054246218 0.056652089 0.057121690 0.059902903 0.065649850 0.066493214 0.068331844 0.070524542 0.073122317 0.075986235 0.076808646 0.077554458 0.077917581 0.080657205 0.081539522 0.086365490 0.092938131 0.096628068 0.100531144 0.104427417 0.108414251 0.110563121 0.112485965 0.113129221 0.115884936 0.117564606 0.127912884 0.132336292 0.134307751 0.136535944 0.142352891 0.144319775 0.149155179 0.152347904 0.154915144 0.161147018 0.171209065 0.173684642 0.180409104 0.188081188 0.193989301 0.203660862 0.205729186 0.218053109 0.223503935 0.233179153 0.248315741 0.277129155 0.296823821 0.313645051 0.348709780 0.377202378 0.391591645 0.422536854 0.472899217 0.536210038 0.553565249 0.599367848 0.607820186 0.610696254 0.630239607 0.699722706 0.755952840 0.758824224 0.768520155 0.770206839 0.773041628 0.779889393 0.787189390 0.792203530 0.798581123 0.801508634 0.806062970 0.826122270 0.830031732 0.835436862 0.840082379 0.844884395 0.853004379 0.879066105 0.880264955 0.900737884 0.901908512 0.908002837 0.919548693 0.925974493 0.933413779 0.934741823 1.068670506 1.102401313 1.286570729</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="-4.79936523" y3="-2.11348985" z3="1.61644844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.1799579" y3="-1.16155256" z3="2.02153909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.31074956" y3="-2.28475462" z3="0.65291993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.72302179" y3="-1.98411683" z3="1.40875751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.03880053" y3="-3.27677044" z3="2.57750006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.75438623" y3="-4.22170635" z3="2.08053479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.1203401" y3="-3.35998103" z3="2.79512798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.26773464" y3="-3.18096491" z3="3.89580863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17704631" y3="-3.16966542" z3="3.68703187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.46751651" y3="-4.08659262" z3="4.50000764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.6374947" y3="-1.95379562" z3="4.74414799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.73065682" y3="-1.95055223" z3="4.89575929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.35908488" y3="-1.02083683" z3="4.2318396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.98754961" y3="-2.00768441" z3="6.09951156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10071136" y3="-1.28947131" z3="7.63798201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.65849084" y3="-2.28429997" z3="7.44256619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.56681679" y3="-1.37781746" z3="8.63723635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99021218" y3="-0.23962841" z3="7.66541917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42934559" y3="0.7656465" z3="7.81222966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.49570417" y3="-0.2139359" z3="6.67687907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0415263" y3="-0.49560248" z3="8.76313835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54634056" y3="-1.46203066" z3="8.5702595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.48965693" y3="-0.6160069" z3="9.72575671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.09334488" y3="0.60662068" z3="8.91610649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.7355337" y3="0.36161507" z3="9.78124182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.5866801" y3="1.5568785" z3="9.17219245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97367694" y3="0.81752059" z3="7.68517591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39099249" y3="1.17765462" z3="6.81956752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.76211873" y3="1.56368557" z3="7.88466999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.46973144" y3="-0.12401293" z3="7.38647551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.34511735" y3="-2.97497428" z3="6.879127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.62680324" y3="-2.45565798" z3="7.84542437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.15402185" y3="-1.00047468" z3="6.58650196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.93186595" y3="-0.1900904" z3="5.88279892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.70315915" y3="3.34922781" z3="8.15421782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.47908" y3="3.65315111" z3="8.87891332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.5700826" y3="4.17557142" z3="7.43566908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.75568919" y3="3.23062559" z3="8.70995261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.08438502" y3="2.05272128" z3="7.44427824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.01406692" y3="2.20527367" z3="6.86494352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.30114791" y3="1.80064309" z3="6.7092163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.27822985" y3="0.89379131" z3="8.41628609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04964487" y3="1.17082419" z3="9.16206277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.36502045" y3="0.69653799" z3="9.00352598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78127569" y3="-0.40522838" z3="7.82572129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.89892956" y3="-1.41078365" z3="8.59517663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.53426686" y3="-0.26617258" z3="7.01770486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7994,-2.1135,1.6164;-5.18,-1.1616,2.0215;-5.3107,-2.2848,.6529;-3.723,-1.9841,1.4088;-5.0388,-3.2768,2.5775;-4.7544,-4.2217,2.0805;-6.1203,-3.36,2.7951;-4.2677,-3.181,3.8958;-3.177,-3.1697,3.687;-4.4675,-4.0866,4.5;-4.6375,-1.9538,4.7441;-5.7307,-1.9506,4.8958;-4.3591,-1.0208,4.2318;-3.9875,-2.0077,6.0995;-2.1007,-1.2895,7.638;-1.6585,-2.2843,7.4426;-2.5668,-1.3778,8.6372;-.9902,-.2396,7.6654;-1.4293,.7656,7.8122;-.4957,-.2139,6.6769;.0415,-.4956,8.7631;.5463,-1.462,8.5703;-.4897,-.616,9.7258;1.0933,.6066,8.9161;1.7355,.3616,9.7812;.5867,1.5569,9.1722;1.9737,.8175,7.6852;1.391,1.1777,6.8196;2.7621,1.5637,7.8847;2.4697,-.124,7.3865;-4.3451,-2.975,6.8791;-4.6268,-2.4557,7.8454;-3.154,-1.0005,6.5865;-2.9319,-.1901,5.8828;-3.7032,3.3492,8.1542;-4.4791,3.6532,8.8789;-3.5701,4.1756,7.4357;-2.7557,3.2306,8.71;-4.0844,2.0527,7.4443;-5.0141,2.2053,6.8649;-3.3011,1.8006,6.7092;-4.2782,.8938,8.4163;-5.0496,1.1708,9.1621;-3.365,.6965,9.0035;-4.7813,-.4052,7.8257;-4.8989,-1.4108,8.5952;-5.5343,-.2662,7.0177;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263261912345</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004909438978 0.000967229014 0.025501430480 0.008422574825</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119323709 -0.003048221 0.000121540 0.000152450 0.000229693 0.000575747 0.000627475 0.000975436 0.001139401 0.001446864 0.001833392 0.002360675 0.003226084 0.003748185 0.004233548 0.004770595 0.005656025 0.006240626 0.006517396 0.008518231 0.009204187 0.011272819 0.012585414 0.014038879 0.016606961 0.019480005 0.020996016 0.022990966 0.026589896 0.029440122 0.029668281 0.033236925 0.038248651 0.039276543 0.039648163 0.041657183 0.042755647 0.043705942 0.046866341 0.047103076 0.048429598 0.050784556 0.052775480 0.053052308 0.054278766 0.056650786 0.057117293 0.059915418 0.065662886 0.066492942 0.068364714 0.070512188 0.073194631 0.075996162 0.076805539 0.077554014 0.077921315 0.080659498 0.081540505 0.086439410 0.092950092 0.096651753 0.100592398 0.104431411 0.108430182 0.110598281 0.112485841 0.113131468 0.115886801 0.117564559 0.127957264 0.132383296 0.134320083 0.136601491 0.142378023 0.144319963 0.149241122 0.152507105 0.154932180 0.161166641 0.171238468 0.173686519 0.180931556 0.188091979 0.194012767 0.203743339 0.205735473 0.218060493 0.223497842 0.233159330 0.248371183 0.277132831 0.296828323 0.313642582 0.348746965 0.377257739 0.391606212 0.422914591 0.474049689 0.536790845 0.553565628 0.599368818 0.607838892 0.610908880 0.632105225 0.700158679 0.757555260 0.759270471 0.768556928 0.770229311 0.773049439 0.779892883 0.787287979 0.792206337 0.798581368 0.801511285 0.806581398 0.826126144 0.830393290 0.835453319 0.840087550 0.844888910 0.853005394 0.879194905 0.880753795 0.900760684 0.901929145 0.908024226 0.919560762 0.925980618 0.933414451 0.934895294 1.068693437 1.102404169 1.286571341</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="-4.80988771" y3="-2.12238999" z3="1.61379378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.17661754" y3="-1.16292967" z3="2.0206367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.32782184" y3="-2.29134625" z3="0.65381091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.7318781" y3="-2.00493057" z3="1.39781334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.05284414" y3="-3.28048971" z3="2.57829673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.77988766" y3="-4.2292869" z3="2.08201851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.13441848" y3="-3.35225203" z3="2.80085742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.27890759" y3="-3.18932156" z3="3.89476423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.19816295" y3="-3.17220696" z3="3.69062072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.47239694" y3="-4.08934378" z3="4.49768661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.63532466" y3="-1.95735916" z3="4.73848321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.73638154" y3="-1.92634433" z3="4.89414018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.33578385" y3="-1.02794746" z3="4.21957901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.98294742" y3="-2.01019001" z3="6.0930219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.09663079" y3="-1.29164501" z3="7.63356247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.65172126" y3="-2.28507237" z3="7.43693404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.56481827" y3="-1.38310024" z3="8.63163999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98804355" y3="-0.2394344" z3="7.66647119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42932756" y3="0.76452006" z3="7.81555715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4913212" y3="-0.20962501" z3="6.67897539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04247853" y3="-0.49599016" z3="8.76548542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.55301717" y3="-1.45865545" z3="8.56849895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.49023448" y3="-0.62442125" z3="9.72630611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0881457" y3="0.61122" z3="8.9270127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.73126331" y3="0.36378634" z3="9.79075823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.57603092" y3="1.55672486" z3="9.18959226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.96788526" y3="0.8360624" z3="7.69804499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38344221" y3="1.1996945" z3="6.83514761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.75240806" y3="1.58474542" z3="7.90319055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.46876672" y3="-0.10056583" z3="7.39233426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.34117621" y3="-2.97664259" z3="6.8729046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.62370494" y3="-2.45669406" z3="7.83856355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.1489835" y3="-1.00281464" z3="6.5805653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.92594089" y3="-0.19163885" z3="5.87793162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.691661" y3="3.34563105" z3="8.1556945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.46795234" y3="3.65083665" z3="8.87947424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.55494995" y3="4.17262902" z3="7.43854189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.74547388" y3="3.22355893" z3="8.71291465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.07532528" y3="2.05122353" z3="7.44309278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.00372204" y3="2.20721301" z3="6.8625723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.29169975" y3="1.79825518" z3="6.70875858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.27363788" y3="0.8910744" z3="8.41282394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04686628" y3="1.16815582" z3="9.1567682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.36254645" y3="0.69173213" z3="9.00264979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.77684976" y3="-0.40661181" z3="7.81926619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.89658139" y3="-1.41288051" z3="8.58741641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.52849283" y3="-0.26559541" z3="7.01037875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8099,-2.1224,1.6138;-5.1766,-1.1629,2.0206;-5.3278,-2.2913,.6538;-3.7319,-2.0049,1.3978;-5.0528,-3.2805,2.5783;-4.7799,-4.2293,2.082;-6.1344,-3.3523,2.8009;-4.2789,-3.1893,3.8948;-3.1982,-3.1722,3.6906;-4.4724,-4.0893,4.4977;-4.6353,-1.9574,4.7385;-5.7364,-1.9263,4.8941;-4.3358,-1.0279,4.2196;-3.9829,-2.0102,6.093;-2.0966,-1.2916,7.6336;-1.6517,-2.2851,7.4369;-2.5648,-1.3831,8.6316;-.988,-.2394,7.6665;-1.4293,.7645,7.8156;-.4913,-.2096,6.679;.0425,-.496,8.7655;.553,-1.4587,8.5685;-.4902,-.6244,9.7263;1.0881,.6112,8.927;1.7313,.3638,9.7908;.576,1.5567,9.1896;1.9679,.8361,7.698;1.3834,1.1997,6.8351;2.7524,1.5847,7.9032;2.4688,-.1006,7.3923;-4.3412,-2.9766,6.8729;-4.6237,-2.4567,7.8386;-3.149,-1.0028,6.5806;-2.9259,-.1916,5.8779;-3.6917,3.3456,8.1557;-4.468,3.6508,8.8795;-3.5549,4.1726,7.4385;-2.7455,3.2236,8.7129;-4.0753,2.0512,7.4431;-5.0037,2.2072,6.8626;-3.2917,1.7983,6.7088;-4.2736,.8911,8.4128;-5.0469,1.1682,9.1568;-3.3625,.6917,9.0026;-4.7768,-.4066,7.8193;-4.8966,-1.4129,8.5874;-5.5285,-.2656,7.0104;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263218178951</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008296626142 0.001326862840 0.030169784807 0.008420948320</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119323783 -0.005021953 0.000120930 0.000152038 0.000231338 0.000575668 0.000632815 0.000976448 0.001140499 0.001445979 0.001833558 0.002362720 0.003226711 0.003793545 0.004292416 0.004822048 0.005671617 0.006242818 0.006517585 0.008540098 0.009234906 0.011272305 0.012587022 0.014094706 0.016615967 0.019479943 0.021133496 0.022993661 0.026917679 0.029488968 0.029676297 0.033239509 0.038681907 0.039648051 0.040425723 0.041736505 0.043335213 0.044961399 0.046992170 0.047474738 0.050240127 0.050961113 0.052778745 0.053052941 0.054704926 0.056736522 0.057173989 0.059939043 0.065680669 0.066493317 0.068443212 0.070530942 0.073273354 0.076026322 0.076821619 0.077555098 0.077932696 0.080661008 0.081545856 0.086615583 0.092988588 0.096659131 0.100601147 0.104445507 0.108434233 0.110643136 0.112512258 0.113193086 0.115914052 0.117565802 0.127953784 0.132386676 0.134336749 0.136633543 0.142411694 0.144325462 0.149361950 0.152722942 0.154957006 0.161169961 0.171236626 0.173694729 0.181526051 0.188097023 0.194009762 0.203744143 0.205735653 0.218066015 0.223495899 0.233167023 0.248668410 0.277137259 0.296853425 0.313641438 0.349316178 0.377260626 0.391615481 0.423264151 0.475926842 0.537977354 0.553566964 0.599374767 0.607865004 0.611316069 0.637229090 0.702020158 0.758322978 0.761368140 0.768631590 0.770286582 0.773065923 0.779896134 0.787578417 0.792209801 0.798583032 0.801511358 0.806573769 0.826130310 0.830870357 0.835461834 0.840087517 0.844891934 0.853005568 0.879229861 0.880986201 0.900765895 0.901933990 0.908033677 0.919564108 0.925980359 0.933430122 0.934902640 1.068747392 1.102408375 1.286571546</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="-4.81791509" y3="-2.12991953" z3="1.60850706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.17098049" y3="-1.16215455" z3="2.01046895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.3398347" y3="-2.29787059" z3="0.65192608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73833371" y3="-2.02813595" z3="1.38734193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.07271085" y3="-3.28121599" z3="2.58166972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.81005744" y3="-4.23413403" z3="2.08928317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.15274368" y3="-3.34326723" z3="2.81016368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.28692094" y3="-3.18650909" z3="3.89254385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.19567867" y3="-3.19575779" z3="3.67151657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.49107536" y3="-4.08429504" z3="4.50256232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.63025689" y3="-1.95113162" z3="4.73547018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72031954" y3="-1.92968496" z3="4.8886989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.34027107" y3="-1.02759907" z3="4.21750423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.97797399" y3="-2.00927313" z3="6.08935198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.09215248" y3="-1.29350335" z3="7.63027567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.64521799" y3="-2.28555663" z3="7.43124122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.56183698" y3="-1.38873263" z3="8.62724386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98582994" y3="-0.23929996" z3="7.66755025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42939176" y3="0.7633316" z3="7.81850624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.48787988" y3="-0.20591612" z3="6.68093183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04346458" y3="-0.49658702" z3="8.76749511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.55945367" y3="-1.45544837" z3="8.5664237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.49065684" y3="-0.63302878" z3="9.72640141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.08273687" y3="0.61522932" z3="8.93757314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.72679124" y3="0.36509393" z3="9.79984595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.56515816" y3="1.55589915" z3="9.20679947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.96150789" y3="0.85405985" z3="7.71066218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37537675" y3="1.22150124" z3="6.85050162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.74219742" y3="1.60506458" z3="7.92177845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.46709861" y3="-0.07763359" z3="7.39787246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.33685756" y3="-2.97718868" z3="6.86756723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.62140632" y3="-2.45786194" z3="7.83323285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.14335575" y3="-1.0036016" z3="6.57709271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91992927" y3="-0.19329372" z3="5.87383417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.68025098" y3="3.34193024" z3="8.15676307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.45653683" y3="3.64838717" z3="8.88006848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.5399301" y3="4.16967151" z3="7.44115803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.73518916" y3="3.21585016" z3="8.71509644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.06704746" y3="2.04987369" z3="7.44159832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.99449523" y3="2.20941811" z3="6.86053271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.28359665" y3="1.7958493" z3="6.70744606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.26942259" y3="0.88907863" z3="8.40960318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04383737" y3="1.16661706" z3="9.15206864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.36000948" y3="0.68736899" z3="9.00116513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.77320554" y3="-0.40727366" z3="7.81432683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.89494257" y3="-1.41377647" z3="8.58168241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.52321806" y3="-0.26523614" z3="7.00400442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8179,-2.1299,1.6085;-5.171,-1.1622,2.0105;-5.3398,-2.2979,.6519;-3.7383,-2.0281,1.3873;-5.0727,-3.2812,2.5817;-4.8101,-4.2341,2.0893;-6.1527,-3.3433,2.8102;-4.2869,-3.1865,3.8925;-3.1957,-3.1958,3.6715;-4.4911,-4.0843,4.5026;-4.6303,-1.9511,4.7355;-5.7203,-1.9297,4.8887;-4.3403,-1.0276,4.2175;-3.978,-2.0093,6.0894;-2.0922,-1.2935,7.6303;-1.6452,-2.2856,7.4312;-2.5618,-1.3887,8.6272;-.9858,-.2393,7.6676;-1.4294,.7633,7.8185;-.4879,-.2059,6.6809;.0435,-.4966,8.7675;.5595,-1.4554,8.5664;-.4907,-.633,9.7264;1.0827,.6152,8.9376;1.7268,.3651,9.7998;.5652,1.5559,9.2068;1.9615,.8541,7.7107;1.3754,1.2215,6.8505;2.7422,1.6051,7.9218;2.4671,-.0776,7.3979;-4.3369,-2.9772,6.8676;-4.6214,-2.4579,7.8332;-3.1434,-1.0036,6.5771;-2.9199,-.1933,5.8738;-3.6803,3.3419,8.1568;-4.4565,3.6484,8.8801;-3.5399,4.1697,7.4412;-2.7352,3.2159,8.7151;-4.067,2.0499,7.4416;-4.9945,2.2094,6.8605;-3.2836,1.7958,6.7074;-4.2694,.8891,8.4096;-5.0438,1.1666,9.1521;-3.36,.6874,9.0012;-4.7732,-.4073,7.8143;-4.8949,-1.4138,8.5817;-5.5232,-.2652,7.004;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263197761670</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.009635341924 0.001473301894 0.024498300130 0.008421216998</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119324194 -0.004641791 0.000120608 0.000151994 0.000231439 0.000576423 0.000633670 0.000976613 0.001140811 0.001448212 0.001833892 0.002365254 0.003229782 0.003817573 0.004356241 0.004893955 0.005722232 0.006280017 0.006517223 0.008629849 0.009286239 0.011272336 0.012603173 0.014107608 0.016617143 0.019484871 0.021253355 0.023013054 0.027039023 0.029501106 0.029680336 0.033239416 0.038715175 0.039648616 0.041082750 0.041733609 0.043379861 0.045394819 0.046999739 0.047610178 0.050700105 0.052573726 0.052846384 0.053052456 0.056053640 0.056900664 0.057996012 0.059980211 0.065705405 0.066494424 0.068528394 0.070569440 0.073315480 0.076051207 0.076883908 0.077559251 0.077940932 0.080661246 0.081550299 0.086886736 0.093043424 0.096658467 0.100992846 0.104466129 0.108570243 0.110665768 0.112548143 0.113357923 0.115983125 0.117570279 0.128023280 0.132397406 0.134356480 0.136637889 0.142425716 0.144326525 0.149445531 0.152843174 0.154969081 0.161169592 0.171244104 0.173708212 0.181725248 0.188096624 0.194046386 0.203760791 0.205745391 0.218166222 0.223515157 0.233155564 0.249469898 0.277141169 0.296961711 0.313663526 0.351220168 0.377301544 0.391617066 0.423298536 0.477340783 0.539236089 0.553568072 0.599410321 0.607895671 0.611819736 0.645405557 0.706470090 0.758411128 0.763562788 0.768762795 0.770396740 0.773091996 0.779897256 0.787878702 0.792210817 0.798586666 0.801517404 0.806849309 0.826134020 0.831106283 0.835499534 0.840087763 0.844892078 0.853005514 0.879229802 0.880997504 0.900772293 0.901934818 0.908039405 0.919603939 0.925980562 0.933447634 0.935403229 1.068834425 1.102410591 1.286579180</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="-4.82491076" y3="-2.13842962" z3="1.60437143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.17327368" y3="-1.17286996" z3="2.00370177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.35325977" y3="-2.3044446" z3="0.64934696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.74906682" y3="-2.04136943" z3="1.38195106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.08452924" y3="-3.28411064" z3="2.58057905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.83455574" y3="-4.24306685" z3="2.09101259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.16622934" y3="-3.33208324" z3="2.81269841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.29691955" y3="-3.19786844" z3="3.88903806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.21594481" y3="-3.2040525" z3="3.67308506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.50640081" y3="-4.09016937" z3="4.50376288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62584514" y3="-1.95363108" z3="4.72911993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72507591" y3="-1.90530747" z3="4.89079926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.31685129" y3="-1.03130299" z3="4.20553913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.97144244" y3="-2.01093765" z3="6.08283271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.08763463" y3="-1.29533063" z3="7.62706994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.63837111" y3="-2.28594085" z3="7.42617629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.55855274" y3="-1.39396305" z3="8.62308368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98340565" y3="-0.23919437" z3="7.66883539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42891314" y3="0.76215899" z3="7.82197562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.48419677" y3="-0.20202238" z3="6.68298192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04481686" y3="-0.49765045" z3="8.76942002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56633007" y3="-1.45253468" z3="8.5639072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.49051094" y3="-0.64248356" z3="9.72637684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.07731538" y3="0.61891829" z3="8.94824401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.72271651" y3="0.36596141" z3="9.80866794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.55379249" y3="1.55425412" z3="9.22471622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.95467174" y3="0.87299437" z3="7.72335218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.36644071" y3="1.24447542" z3="6.86633585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.73105717" y3="1.62669554" z3="7.94103456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.46562005" y3="-0.05314446" z3="7.4025324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.33137678" y3="-2.97802538" z3="6.86132284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.6181191" y3="-2.45804068" z3="7.8267621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.13778299" y3="-1.00481052" z3="6.57261127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91299339" y3="-0.19359703" z3="5.87061593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.66841616" y3="3.33828299" z3="8.15774674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.44393996" y3="3.64611457" z3="8.88130819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.52498214" y3="4.16672662" z3="7.44361199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.72398576" y3="3.20797155" z3="8.71619963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.05921614" y3="2.04869503" z3="7.44038805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.98618884" y3="2.21190953" z3="6.85961454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.27657328" y3="1.79355165" z3="6.70577397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.26490273" y3="0.88706672" z3="8.40669959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04027763" y3="1.16500398" z3="9.14805091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.35688235" y3="0.68371118" z3="8.99977266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.76874363" y3="-0.40823111" z3="7.80898454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.89229943" y3="-1.41569887" z3="8.57518525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.5176744" y3="-0.26484281" z3="6.99815527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8249,-2.1384,1.6044;-5.1733,-1.1729,2.0037;-5.3533,-2.3044,.6493;-3.7491,-2.0414,1.382;-5.0845,-3.2841,2.5806;-4.8346,-4.2431,2.091;-6.1662,-3.3321,2.8127;-4.2969,-3.1979,3.889;-3.2159,-3.2041,3.6731;-4.5064,-4.0902,4.5038;-4.6258,-1.9536,4.7291;-5.7251,-1.9053,4.8908;-4.3169,-1.0313,4.2055;-3.9714,-2.0109,6.0828;-2.0876,-1.2953,7.6271;-1.6384,-2.2859,7.4262;-2.5586,-1.394,8.6231;-.9834,-.2392,7.6688;-1.4289,.7622,7.822;-.4842,-.202,6.683;.0448,-.4977,8.7694;.5663,-1.4525,8.5639;-.4905,-.6425,9.7264;1.0773,.6189,8.9482;1.7227,.366,9.8087;.5538,1.5543,9.2247;1.9547,.873,7.7234;1.3664,1.2445,6.8663;2.7311,1.6267,7.941;2.4656,-.0531,7.4025;-4.3314,-2.978,6.8613;-4.6181,-2.458,7.8268;-3.1378,-1.0048,6.5726;-2.913,-.1936,5.8706;-3.6684,3.3383,8.1577;-4.4439,3.6461,8.8813;-3.525,4.1667,7.4436;-2.724,3.208,8.7162;-4.0592,2.0487,7.4404;-4.9862,2.2119,6.8596;-3.2766,1.7936,6.7058;-4.2649,.8871,8.4067;-5.0403,1.165,9.1481;-3.3569,.6837,8.9998;-4.7687,-.4082,7.809;-4.8923,-1.4157,8.5752;-5.5177,-.2648,6.9982;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263222338154</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006979512025 0.001126297127 0.028660299070 0.008421713583</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119325112 -0.002849699 0.000119977 0.000151988 0.000233040 0.000576739 0.000633352 0.000977064 0.001145059 0.001449530 0.001834611 0.002364980 0.003230536 0.003822192 0.004362212 0.004935644 0.005791940 0.006447481 0.006532507 0.008676573 0.009284164 0.011272435 0.012621062 0.014107552 0.016617207 0.019500882 0.021334689 0.023054025 0.027077391 0.029501170 0.029680790 0.033239343 0.038717873 0.039651114 0.041548138 0.041787219 0.043379117 0.045428377 0.047000214 0.047612645 0.050708608 0.052701653 0.052978811 0.053051903 0.056450863 0.056994677 0.059302787 0.060016606 0.065713810 0.066493647 0.068531863 0.070558536 0.073320647 0.076055383 0.076952474 0.077559096 0.077940865 0.080680657 0.081549885 0.087044427 0.093066930 0.096668246 0.101694533 0.104481820 0.108829966 0.110667536 0.112562458 0.113494808 0.116041769 0.117575104 0.128175582 0.132452458 0.134378795 0.136638392 0.142426628 0.144327112 0.149443255 0.152832798 0.154967823 0.161170860 0.171249226 0.173706978 0.181718776 0.188102702 0.194085652 0.203813275 0.205757399 0.218390475 0.223508292 0.233135389 0.250023845 0.277148410 0.297026842 0.313677251 0.353170646 0.377467260 0.391622834 0.423333903 0.477697949 0.539716753 0.553568561 0.599477128 0.607910430 0.612129128 0.651168426 0.710934327 0.758423783 0.764301722 0.768825381 0.770463800 0.773101458 0.779897486 0.787989650 0.792211489 0.798589991 0.801526099 0.807581842 0.826134087 0.831104557 0.835498727 0.840091448 0.844906135 0.853007332 0.879277775 0.881570685 0.900771524 0.901939020 0.908047665 0.919677830 0.925988063 0.933462247 0.936087424 1.068908572 1.102411944 1.286591906</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="-4.83553983" y3="-2.14625547" z3="1.60063603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.16166175" y3="-1.16615005" z3="2.00129741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.37324362" y3="-2.31053719" z3="0.65081666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.75495027" y3="-2.07002973" z3="1.36526815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.10179936" y3="-3.28438713" z3="2.58379671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.86170592" y3="-4.24581833" z3="2.09580959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.18094413" y3="-3.32428402" z3="2.82006867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.30688775" y3="-3.19786658" z3="3.88894458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22150959" y3="-3.22166767" z3="3.66555747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.51967117" y3="-4.0881782" z3="4.50291017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62376278" y3="-1.95142394" z3="4.72557241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.71535297" y3="-1.904968" z3="4.88375924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.31393838" y3="-1.03452129" z3="4.19975046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.96784273" y3="-2.01154962" z3="6.07810352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.08365894" y3="-1.29728388" z3="7.62300907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.63237488" y3="-2.28677829" z3="7.42121356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.55633795" y3="-1.39843782" z3="8.61794782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98099956" y3="-0.23948885" z3="7.66952494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42832163" y3="0.76067358" z3="7.82486768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47997785" y3="-0.19848374" z3="6.68464311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04610827" y3="-0.49904741" z3="8.77112836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.57374005" y3="-1.44961722" z3="8.56088498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.49063145" y3="-0.65295265" z3="9.72597089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0716637" y3="0.62261987" z3="8.95954315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.71816866" y3="0.36711168" z3="9.8184457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.54202306" y3="1.55239656" z3="9.24301264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.9480771" y3="0.89200703" z3="7.73721275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.35761016" y3="1.26639608" z3="6.88300515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.71950033" y3="1.64894243" z3="7.96113206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.4651681" y3="-0.02822936" z3="7.4091981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32730695" y3="-2.97938957" z3="6.85594524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.61477292" y3="-2.45942298" z3="7.82102961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.13282963" y3="-1.00643667" z3="6.56759492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90743124" y3="-0.19506158" z3="5.86600647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.65601556" y3="3.33507702" z3="8.15789321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.42937989" y3="3.64431244" z3="8.88321921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.51110603" y3="4.16415283" z3="7.44483916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.71106953" y3="3.20091982" z3="8.71454708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.05192893" y3="2.04790594" z3="7.43895046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.97907808" y3="2.21511697" z3="6.85958327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.27097587" y3="1.79147189" z3="6.70297991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.26022137" y3="0.88523429" z3="8.4034921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03635376" y3="1.16298463" z3="9.14413865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.35333926" y3="0.68011368" z3="8.99770401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.76462893" y3="-0.40888867" z3="7.80374079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.88974894" y3="-1.41689335" z3="8.56881404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.51224408" y3="-0.2640502" z3="6.9918427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8355,-2.1463,1.6006;-5.1617,-1.1662,2.0013;-5.3732,-2.3105,.6508;-3.755,-2.07,1.3653;-5.1018,-3.2844,2.5838;-4.8617,-4.2458,2.0958;-6.1809,-3.3243,2.8201;-4.3069,-3.1979,3.8889;-3.2215,-3.2217,3.6656;-4.5197,-4.0882,4.5029;-4.6238,-1.9514,4.7256;-5.7154,-1.905,4.8838;-4.3139,-1.0345,4.1998;-3.9678,-2.0115,6.0781;-2.0837,-1.2973,7.623;-1.6324,-2.2868,7.4212;-2.5563,-1.3984,8.6179;-.981,-.2395,7.6695;-1.4283,.7607,7.8249;-.48,-.1985,6.6846;.0461,-.499,8.7711;.5737,-1.4496,8.5609;-.4906,-.653,9.726;1.0717,.6226,8.9595;1.7182,.3671,9.8184;.542,1.5524,9.243;1.9481,.892,7.7372;1.3576,1.2664,6.883;2.7195,1.6489,7.9611;2.4652,-.0282,7.4092;-4.3273,-2.9794,6.8559;-4.6148,-2.4594,7.821;-3.1328,-1.0064,6.5676;-2.9074,-.1951,5.866;-3.656,3.3351,8.1579;-4.4294,3.6443,8.8832;-3.5111,4.1642,7.4448;-2.7111,3.2009,8.7145;-4.0519,2.0479,7.439;-4.9791,2.2151,6.8596;-3.271,1.7915,6.703;-4.2602,.8852,8.4035;-5.0364,1.163,9.1441;-3.3533,.6801,8.9977;-4.7646,-.4089,7.8037;-4.8897,-1.4169,8.5688;-5.5122,-.2641,6.9918;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263224002419</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004977591068 0.000912085299 0.026171189898 0.008420185543</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119326656 -0.002131009 0.000123843 0.000152450 0.000233060 0.000575842 0.000632546 0.000977126 0.001143804 0.001453614 0.001834636 0.002364870 0.003230481 0.003821677 0.004362925 0.004960551 0.005847809 0.006506889 0.007012043 0.008713574 0.009287420 0.011275002 0.012638817 0.014107799 0.016617867 0.019515736 0.021401206 0.023098557 0.027102419 0.029501112 0.029680881 0.033239341 0.038717781 0.039654000 0.041660681 0.042204800 0.043380129 0.045427481 0.046999867 0.047615767 0.050708452 0.052700774 0.052982245 0.053051201 0.056573484 0.057023840 0.059736148 0.060039940 0.065716096 0.066496119 0.068540143 0.070594566 0.073321922 0.076056364 0.076964747 0.077557887 0.077945901 0.080737803 0.081553201 0.087118287 0.093067873 0.096678873 0.102243548 0.104484991 0.109041170 0.110667137 0.112565600 0.113573485 0.116068225 0.117577336 0.128298181 0.132545193 0.134393860 0.136650439 0.142432859 0.144329679 0.149468894 0.152917351 0.154974304 0.161178903 0.171317144 0.173763954 0.181770209 0.188107808 0.194101038 0.203817437 0.205767973 0.218403693 0.223525012 0.233110246 0.250460324 0.277168700 0.297100034 0.313725203 0.354343884 0.377667422 0.391635207 0.423640585 0.477693612 0.539727569 0.553568861 0.599653780 0.607930467 0.612421835 0.653976318 0.713212476 0.758425062 0.764308622 0.768827518 0.770466011 0.773101694 0.779899093 0.788000465 0.792211875 0.798592490 0.801527796 0.807785705 0.826135949 0.831372878 0.835591575 0.840091162 0.844933368 0.853007904 0.879338406 0.883241953 0.900770658 0.901940459 0.908090814 0.919727179 0.925990600 0.933462170 0.936541921 1.068950063 1.102413342 1.286595111</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="-4.84356543" y3="-2.15437758" z3="1.59643445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.17419923" y3="-1.1822687" z3="1.98929837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.37726012" y3="-2.31762512" z3="0.64639153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.76972617" y3="-2.07591089" z3="1.36816508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.11531502" y3="-3.28860114" z3="2.5833598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.88359978" y3="-4.25303357" z3="2.0992689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.19492576" y3="-3.31788985" z3="2.82373998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.31590145" y3="-3.20356079" z3="3.88541344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23378699" y3="-3.23350179" z3="3.65771954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.53472652" y3="-4.08864267" z3="4.50757637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61926453" y3="-1.95125148" z3="4.72043553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.7150008" y3="-1.8876961" z3="4.88471765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.30363667" y3="-1.03743911" z3="4.19293438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.96226712" y3="-2.01251746" z3="6.07280578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.07909316" y3="-1.29954419" z3="7.61865402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.62589822" y3="-2.28774272" z3="7.41451164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.55319495" y3="-1.40431483" z3="8.61261585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97835136" y3="-0.23993573" z3="7.66971936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42765562" y3="0.75903171" z3="7.82691218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47586869" y3="-0.19544101" z3="6.68580806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04723387" y3="-0.50084925" z3="8.7724789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.58091586" y3="-1.4468879" z3="8.55725574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.49116694" y3="-0.66431129" z3="9.72484946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.06554234" y3="0.62566012" z3="8.97157761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.71303766" y3="0.36652814" z3="9.82858134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.52982383" y3="1.5494521" z3="9.26317064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.94074715" y3="0.91186008" z3="7.75212713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.34826958" y3="1.29037947" z3="6.90117382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.70728269" y3="1.67167056" z3="7.98329953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.46354952" y3="-0.00205817" z3="7.41595229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32321551" y3="-2.97982913" z3="6.85056294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.61196978" y3="-2.45937509" z3="7.81563056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.12741583" y3="-1.00778384" z3="6.56289369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90132424" y3="-0.19699267" z3="5.86101578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.64180873" y3="3.33150054" z3="8.15744299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.411521" y3="3.64149154" z3="8.88636363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.49701499" y3="4.16176425" z3="7.44570333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.69518715" y3="3.19318281" z3="8.71033622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.04426577" y3="2.04710696" z3="7.43703737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.97214329" y3="2.2187948" z3="6.8601289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.26599583" y3="1.78908958" z3="6.69877371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.25472446" y3="0.88355986" z3="8.40002532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03105591" y3="1.1613841" z3="9.14037407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.34864944" y3="0.67648389" z3="8.99476293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.75987074" y3="-0.40932466" z3="7.79848185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.88677539" y3="-1.41765644" z3="8.56285888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.50654394" y3="-0.26324006" z3="6.98601131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8436,-2.1544,1.5964;-5.1742,-1.1823,1.9893;-5.3773,-2.3176,.6464;-3.7697,-2.0759,1.3682;-5.1153,-3.2886,2.5834;-4.8836,-4.253,2.0993;-6.1949,-3.3179,2.8237;-4.3159,-3.2036,3.8854;-3.2338,-3.2335,3.6577;-4.5347,-4.0886,4.5076;-4.6193,-1.9513,4.7204;-5.715,-1.8877,4.8847;-4.3036,-1.0374,4.1929;-3.9623,-2.0125,6.0728;-2.0791,-1.2995,7.6187;-1.6259,-2.2877,7.4145;-2.5532,-1.4043,8.6126;-.9784,-.2399,7.6697;-1.4277,.759,7.8269;-.4759,-.1954,6.6858;.0472,-.5008,8.7725;.5809,-1.4469,8.5573;-.4912,-.6643,9.7248;1.0655,.6257,8.9716;1.713,.3665,9.8286;.5298,1.5495,9.2632;1.9407,.9119,7.7521;1.3483,1.2904,6.9012;2.7073,1.6717,7.9833;2.4635,-.0021,7.416;-4.3232,-2.9798,6.8506;-4.612,-2.4594,7.8156;-3.1274,-1.0078,6.5629;-2.9013,-.197,5.861;-3.6418,3.3315,8.1574;-4.4115,3.6415,8.8864;-3.497,4.1618,7.4457;-2.6952,3.1932,8.7103;-4.0443,2.0471,7.437;-4.9721,2.2188,6.8601;-3.266,1.7891,6.6988;-4.2547,.8836,8.4;-5.0311,1.1614,9.1404;-3.3486,.6765,8.9948;-4.7599,-.4093,7.7985;-4.8868,-1.4177,8.5629;-5.5065,-.2632,6.986;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263200937533</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005650685800 0.000949555377 0.033217572965 0.008420290728</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119327674 -0.002664878 0.000131057 0.000188200 0.000237357 0.000576048 0.000646104 0.000978526 0.001164351 0.001532039 0.001858464 0.002368279 0.003230394 0.003830956 0.004403393 0.004962212 0.005865921 0.006512469 0.008130478 0.008888328 0.009303406 0.011277681 0.012660957 0.014110895 0.016622852 0.019527364 0.021466658 0.023142600 0.027128397 0.029501215 0.029680896 0.033239149 0.038717891 0.039656061 0.041667754 0.042663778 0.043384277 0.045504363 0.046999674 0.047642989 0.050708443 0.052702021 0.052987923 0.053049836 0.056580787 0.057041417 0.059829426 0.060035112 0.065716539 0.066501222 0.068583840 0.070696404 0.073336550 0.076074157 0.076966256 0.077561403 0.077976274 0.080868991 0.081572396 0.087177882 0.093067817 0.096680775 0.102482411 0.104485046 0.109110994 0.110666990 0.112571526 0.113610507 0.116071608 0.117577483 0.128373334 0.132608473 0.134393548 0.136679186 0.142448378 0.144331056 0.149594551 0.153191296 0.155004321 0.161197874 0.171432927 0.173886079 0.181992229 0.188117898 0.194101599 0.203820021 0.205780843 0.218454342 0.223644460 0.233274688 0.250952825 0.277254977 0.297143715 0.313797134 0.355213141 0.377941208 0.391670153 0.424211144 0.477916084 0.539798428 0.553568841 0.599972936 0.607946351 0.612720739 0.655435830 0.714032016 0.758428805 0.764396143 0.768839820 0.770474201 0.773103650 0.779901287 0.788012699 0.792213678 0.798592843 0.801529144 0.807859272 0.826137788 0.831968628 0.835941588 0.840090875 0.844974807 0.853011633 0.879374370 0.885661379 0.900778716 0.901965645 0.908117697 0.919781602 0.925991869 0.933468182 0.936624774 1.068978079 1.102413314 1.286595402</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="-4.84670015" y3="-2.16141666" z3="1.59368081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.15035058" y3="-1.17086301" z3="1.99046655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.39857539" y3="-2.32200279" z3="0.64909043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.76482647" y3="-2.10912846" z3="1.34820496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.12947635" y3="-3.28826064" z3="2.58649324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.91319349" y3="-4.26158878" z3="2.10405574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.20995784" y3="-3.30320672" z3="2.8307829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.32526022" y3="-3.20826879" z3="3.8859272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.24382631" y3="-3.24938281" z3="3.65820129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.5525951" y3="-4.09025718" z3="4.51019085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61582277" y3="-1.94789447" z3="4.71554753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.7083832" y3="-1.87623832" z3="4.87784184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.28639993" y3="-1.03872414" z3="4.18209805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.9586712" y3="-2.01177996" z3="6.06750835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.07547749" y3="-1.30095168" z3="7.61542828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.62096577" y3="-2.28817742" z3="7.40980317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54994081" y3="-1.40808837" z3="8.60876877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97617683" y3="-0.24024847" z3="7.66940518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42694282" y3="0.75786697" z3="7.82750871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47256022" y3="-0.19338883" z3="6.68624769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04850745" y3="-0.50162692" z3="8.77292236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.58738722" y3="-1.44382083" z3="8.55445486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.49060614" y3="-0.6722437" z3="9.7232194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.06012751" y3="0.62875821" z3="8.97958966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.70899767" y3="0.36766542" z3="9.83509278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51879193" y3="1.54732821" z3="9.27691005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.93357989" y3="0.92816412" z3="7.76265447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.33884768" y3="1.30898391" z3="6.91413282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.69534902" y3="1.69070198" z3="7.99930927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.46221378" y3="0.01987722" z3="7.42045895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31997363" y3="-2.9801932" z3="6.84383003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.60930359" y3="-2.46083284" z3="7.80946065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.12330456" y3="-1.00808852" z3="6.55940489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.89635006" y3="-0.19612737" z3="5.85891658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.63229734" y3="3.32777159" z3="8.15812366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.39752008" y3="3.63754568" z3="8.89190363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.48976338" y3="4.1592422" z3="7.44738119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.68295236" y3="3.18645394" z3="8.70554708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.04087001" y3="2.04579831" z3="7.43709164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.97030247" y3="2.22086278" z3="6.86380795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.26594617" y3="1.78697878" z3="6.69553938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.25113134" y3="0.8812332" z3="8.39885567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02716188" y3="1.15834965" z3="9.13981339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.34496774" y3="0.67322912" z3="8.99302312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.75638696" y3="-0.4107284" z3="7.7954714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.88378906" y3="-1.42034729" z3="8.5583326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.50255646" y3="-0.26359744" z3="6.98285286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8467,-2.1614,1.5937;-5.1504,-1.1709,1.9905;-5.3986,-2.322,.6491;-3.7648,-2.1091,1.3482;-5.1295,-3.2883,2.5865;-4.9132,-4.2616,2.1041;-6.21,-3.3032,2.8308;-4.3253,-3.2083,3.8859;-3.2438,-3.2494,3.6582;-4.5526,-4.0903,4.5102;-4.6158,-1.9479,4.7155;-5.7084,-1.8762,4.8778;-4.2864,-1.0387,4.1821;-3.9587,-2.0118,6.0675;-2.0755,-1.301,7.6154;-1.621,-2.2882,7.4098;-2.5499,-1.4081,8.6088;-.9762,-.2402,7.6694;-1.4269,.7579,7.8275;-.4726,-.1934,6.6862;.0485,-.5016,8.7729;.5874,-1.4438,8.5545;-.4906,-.6722,9.7232;1.0601,.6288,8.9796;1.709,.3677,9.8351;.5188,1.5473,9.2769;1.9336,.9282,7.7627;1.3388,1.309,6.9141;2.6953,1.6907,7.9993;2.4622,.0199,7.4205;-4.32,-2.9802,6.8438;-4.6093,-2.4608,7.8095;-3.1233,-1.0081,6.5594;-2.8964,-.1961,5.8589;-3.6323,3.3278,8.1581;-4.3975,3.6375,8.8919;-3.4898,4.1592,7.4474;-2.683,3.1865,8.7055;-4.0409,2.0458,7.4371;-4.9703,2.2209,6.8638;-3.2659,1.787,6.6955;-4.2511,.8812,8.3989;-5.0272,1.1583,9.1398;-3.345,.6732,8.993;-4.7564,-.4107,7.7955;-4.8838,-1.4203,8.5583;-5.5026,-.2636,6.9829;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263166303459</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006579700760 0.001100402684 0.026487227700 0.008419263629</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119328106 -0.003003061 0.000136499 0.000219827 0.000242618 0.000576967 0.000663492 0.000984953 0.001208568 0.001667101 0.002003848 0.002386307 0.003230686 0.003853149 0.004481342 0.004962138 0.005867487 0.006518409 0.008552080 0.009293522 0.010356327 0.011284685 0.012685201 0.014126024 0.016638652 0.019546471 0.021561625 0.023180448 0.027150217 0.029501483 0.029680940 0.033239038 0.038717848 0.039656421 0.041670756 0.042900640 0.043385362 0.045589614 0.047000859 0.047671607 0.050708522 0.052701260 0.052993720 0.053050278 0.056580561 0.057035712 0.059823301 0.060043813 0.065718287 0.066500391 0.068609495 0.070696811 0.073367962 0.076104545 0.077017206 0.077565815 0.078033598 0.081034390 0.081612282 0.087261959 0.093068531 0.096682907 0.102467187 0.104487378 0.109105869 0.110675609 0.112587777 0.113633905 0.116071448 0.117577446 0.128393165 0.132628112 0.134440174 0.136755410 0.142489777 0.144337031 0.149850386 0.153778255 0.155097990 0.161216875 0.171513582 0.174005860 0.182157187 0.188119280 0.194152259 0.203833074 0.205786152 0.219126644 0.224382150 0.234107365 0.252005302 0.277531534 0.297257071 0.314105085 0.355703135 0.378258064 0.391699356 0.424814915 0.478339162 0.540071984 0.553569093 0.600392350 0.607965218 0.613061792 0.655977171 0.714086167 0.758433832 0.764690725 0.768881935 0.770508390 0.773106167 0.779902026 0.788043097 0.792213901 0.798592858 0.801537959 0.809556408 0.826141413 0.832333759 0.836279503 0.840090591 0.844997457 0.853016645 0.879401050 0.888927925 0.900791603 0.901975462 0.908118033 0.919808067 0.925992145 0.933467654 0.936624292 1.068977675 1.102413114 1.286606098</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="-4.85887515" y3="-2.17014177" z3="1.58924329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.1645613" y3="-1.18714966" z3="1.98028567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.4043423" y3="-2.32972363" z3="0.64532821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.78484799" y3="-2.11520543" z3="1.3499009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.14328165" y3="-3.29122449" z3="2.5863379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.92745248" y3="-4.25929933" z3="2.10820182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.21957196" y3="-3.30438013" z3="2.83040497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.33604799" y3="-3.21022366" z3="3.8837994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.25500679" y3="-3.26067331" z3="3.65115741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.56230719" y3="-4.08785912" z3="4.50903243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61439234" y3="-1.94980587" z3="4.71137289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70578104" y3="-1.87024152" z3="4.8763248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.28667755" y3="-1.04536937" z3="4.17751848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.95506686" y3="-2.01311491" z3="6.06270426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.07147147" y3="-1.30331833" z3="7.61020042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.61540974" y3="-2.28958797" z3="7.40323267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54745049" y3="-1.41298665" z3="8.60270569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97311608" y3="-0.24149064" z3="7.6687636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42506521" y3="0.75583811" z3="7.82796421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46694412" y3="-0.19186178" z3="6.68687295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0492404" y3="-0.50390526" z3="8.77437275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.59492761" y3="-1.44137018" z3="8.55135307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.49268639" y3="-0.68431815" z3="9.72189036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.05319645" y3="0.63226979" z3="8.99248699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.70227768" y3="0.36899563" z3="9.84702993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.50483985" y3="1.54471899" z3="9.29650235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.92710834" y3="0.94796532" z3="7.77925887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.33074281" y3="1.3304416" z3="6.93286812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.68262699" y3="1.71515086" z3="8.02341922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.46347921" y3="0.04636445" z3="7.43061128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31669967" y3="-2.98056732" z3="6.83971469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.60642432" y3="-2.4600908" z3="7.80498505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.11878828" y3="-1.00971824" z3="6.55363757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.89097103" y3="-0.19824791" z3="5.8529784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.61575215" y3="3.32468453" z3="8.15730154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.37564447" y3="3.63526597" z3="8.89614131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.47428642" y3="4.15759361" z3="7.44795905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.66375663" y3="3.17858364" z3="8.69897222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.03311956" y3="2.04595082" z3="7.4352116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.96419333" y3="2.22641336" z3="6.86610397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.26243493" y3="1.78516722" z3="6.68999805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.24477857" y3="0.88020844" z3="8.39532777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02037234" y3="1.1571692" z3="9.1367594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.33892331" y3="0.67013144" z3="8.98935364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.75162846" y3="-0.41029823" z3="7.79026256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.8808718" y3="-1.4199706" z3="8.55248967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49692201" y3="-0.26143142" z3="6.97701044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8589,-2.1701,1.5892;-5.1646,-1.1871,1.9803;-5.4043,-2.3297,.6453;-3.7848,-2.1152,1.3499;-5.1433,-3.2912,2.5863;-4.9275,-4.2593,2.1082;-6.2196,-3.3044,2.8304;-4.336,-3.2102,3.8838;-3.255,-3.2607,3.6512;-4.5623,-4.0879,4.509;-4.6144,-1.9498,4.7114;-5.7058,-1.8702,4.8763;-4.2867,-1.0454,4.1775;-3.9551,-2.0131,6.0627;-2.0715,-1.3033,7.6102;-1.6154,-2.2896,7.4032;-2.5475,-1.413,8.6027;-.9731,-.2415,7.6688;-1.4251,.7558,7.828;-.4669,-.1919,6.6869;.0492,-.5039,8.7744;.5949,-1.4414,8.5514;-.4927,-.6843,9.7219;1.0532,.6323,8.9925;1.7023,.369,9.847;.5048,1.5447,9.2965;1.9271,.948,7.7793;1.3307,1.3304,6.9329;2.6826,1.7152,8.0234;2.4635,.0464,7.4306;-4.3167,-2.9806,6.8397;-4.6064,-2.4601,7.805;-3.1188,-1.0097,6.5536;-2.891,-.1982,5.853;-3.6158,3.3247,8.1573;-4.3756,3.6353,8.8961;-3.4743,4.1576,7.448;-2.6638,3.1786,8.699;-4.0331,2.046,7.4352;-4.9642,2.2264,6.8661;-3.2624,1.7852,6.69;-4.2448,.8802,8.3953;-5.0204,1.1572,9.1368;-3.3389,.6701,8.9894;-4.7516,-.4103,7.7903;-4.8809,-1.42,8.5525;-5.4969,-.2614,6.977;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263163586964</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006268644239 0.000911684553 0.033473747178 0.008422003490</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119328485 -0.002250347 0.000135163 0.000226116 0.000271641 0.000579266 0.000669556 0.000988569 0.001231867 0.001714261 0.002178881 0.002427145 0.003230586 0.003878317 0.004571095 0.004962683 0.005868091 0.006528190 0.008575393 0.009316528 0.011275118 0.011444258 0.012692456 0.014166171 0.016663045 0.019568616 0.021638912 0.023197661 0.027152708 0.029501493 0.029680936 0.033239015 0.038718360 0.039656336 0.041675599 0.042916238 0.043385221 0.045585267 0.047001167 0.047673208 0.050712089 0.052712853 0.052997065 0.053056797 0.056655815 0.057061215 0.059851474 0.060049758 0.065721128 0.066500804 0.068606711 0.070705455 0.073370815 0.076106034 0.077089251 0.077570341 0.078051610 0.081087162 0.081633145 0.087327483 0.093068557 0.096705875 0.102640262 0.104490451 0.109228637 0.110696655 0.112611983 0.113639925 0.116072333 0.117577446 0.128397838 0.132626766 0.134698564 0.136946297 0.142524081 0.144336545 0.150038264 0.154227533 0.155272386 0.161230548 0.171516989 0.174011036 0.182172614 0.188119928 0.194230108 0.203834338 0.205786632 0.219757369 0.225098131 0.235626893 0.253089186 0.277919078 0.297301815 0.314413762 0.355858889 0.378460032 0.391731883 0.424977318 0.478463021 0.540199934 0.553569058 0.600526005 0.607965486 0.613111939 0.655970859 0.714157512 0.758433739 0.764840380 0.768915718 0.770527964 0.773108643 0.779902122 0.788070727 0.792214061 0.798599814 0.801542295 0.813535570 0.826142534 0.832454985 0.836447591 0.840094917 0.845009117 0.853035412 0.879419821 0.890986929 0.900799136 0.901986982 0.908264388 0.919821332 0.925991879 0.933467383 0.936674922 1.068998744 1.102413402 1.286621532</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.86084358" y3="-2.1765994" z3="1.58645397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.15085125" y3="-1.18379739" z3="1.97555385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.4146825" y3="-2.3327648" z3="0.64488791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.78264828" y3="-2.1401555" z3="1.33988048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.15677542" y3="-3.29259023" z3="2.58739681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.96092623" y3="-4.27357138" z3="2.1100432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.23747569" y3="-3.28537197" z3="2.83895832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.34403083" y3="-3.21722519" z3="3.8820415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.26393251" y3="-3.28003163" z3="3.64759709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.58525437" y3="-4.09027481" z3="4.51613633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.6079238" y3="-1.94695002" z3="4.70548375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70096389" y3="-1.85083453" z3="4.87201093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.26657897" y3="-1.04659862" z3="4.16729854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.94976102" y3="-2.01356158" z3="6.05724174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06736801" y3="-1.30491049" z3="7.60654903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.6097596" y3="-2.29010252" z3="7.39762826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54392839" y3="-1.4173898" z3="8.59841075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97098493" y3="-0.24133097" z3="7.66777486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42522681" y3="0.75508351" z3="7.82680178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46342293" y3="-0.19011729" z3="6.68684995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04995653" y3="-0.50286805" z3="8.77494142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.60101144" y3="-1.43636423" z3="8.54989181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.4928069" y3="-0.68978174" z3="9.71996463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04665747" y3="0.63710477" z3="9.0003007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.69616942" y3="0.37277478" z3="9.85434821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.49269715" y3="1.54437613" z3="9.30824471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.9193479" y3="0.96427267" z3="7.79038217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.3216229" y3="1.34807901" z3="6.945306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.67004017" y3="1.73348386" z3="8.03898243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.46073695" y3="0.06797578" z3="7.43807649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31283131" y3="-2.98165815" z3="6.83305302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.60329942" y3="-2.46208136" z3="7.7989471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.11422515" y3="-1.01058867" z3="6.55006119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.88614803" y3="-0.19907859" z3="5.84962149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.6046535" y3="3.3202287" z3="8.15896795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.35938588" y3="3.63082779" z3="8.90307109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.4649177" y3="4.1546898" z3="7.45110444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.65001219" y3="3.17008018" z3="8.69473109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.02957694" y3="2.04469926" z3="7.43583474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.96261995" y3="2.22951596" z3="6.87154138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.26329865" y3="1.78321202" z3="6.68629208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.24066647" y3="0.87738207" z3="8.39417949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01551252" y3="1.15323302" z3="9.1368269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.33441069" y3="0.66601826" z3="8.98702398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.74780067" y3="-0.41202007" z3="7.78708918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.87756475" y3="-1.42292431" z3="8.54780539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49265425" y3="-0.26215699" z3="6.9737637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8608,-2.1766,1.5865;-5.1509,-1.1838,1.9756;-5.4147,-2.3328,.6449;-3.7826,-2.1402,1.3399;-5.1568,-3.2926,2.5874;-4.9609,-4.2736,2.11;-6.2375,-3.2854,2.839;-4.344,-3.2172,3.882;-3.2639,-3.28,3.6476;-4.5853,-4.0903,4.5161;-4.6079,-1.947,4.7055;-5.701,-1.8508,4.872;-4.2666,-1.0466,4.1673;-3.9498,-2.0136,6.0572;-2.0674,-1.3049,7.6065;-1.6098,-2.2901,7.3976;-2.5439,-1.4174,8.5984;-.971,-.2413,7.6678;-1.4252,.7551,7.8268;-.4634,-.1901,6.6868;.05,-.5029,8.7749;.601,-1.4364,8.5499;-.4928,-.6898,9.72;1.0467,.6371,9.0003;1.6962,.3728,9.8543;.4927,1.5444,9.3082;1.9193,.9643,7.7904;1.3216,1.3481,6.9453;2.67,1.7335,8.039;2.4607,.068,7.4381;-4.3128,-2.9817,6.8331;-4.6033,-2.4621,7.7989;-3.1142,-1.0106,6.5501;-2.8861,-.1991,5.8496;-3.6047,3.3202,8.159;-4.3594,3.6308,8.9031;-3.4649,4.1547,7.4511;-2.65,3.1701,8.6947;-4.0296,2.0447,7.4358;-4.9626,2.2295,6.8715;-3.2633,1.7832,6.6863;-4.2407,.8774,8.3942;-5.0155,1.1532,9.1368;-3.3344,.666,8.987;-4.7478,-.412,7.7871;-4.8776,-1.4229,8.5478;-5.4927,-.2622,6.9738;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263149641004</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006266468936 0.000816503751 0.026874029064 0.008429870499</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119328595 -0.001827950 0.000136698 0.000226422 0.000279081 0.000579847 0.000675272 0.000991303 0.001252686 0.001736968 0.002300631 0.002504586 0.003231424 0.003905987 0.004697957 0.004964286 0.005870819 0.006542442 0.008574362 0.009378729 0.011287391 0.011697923 0.012691653 0.014222467 0.016676365 0.019589582 0.021692437 0.023201480 0.027152499 0.029501388 0.029681043 0.033238774 0.038720845 0.039656647 0.041682567 0.042940068 0.043388700 0.045668931 0.047001793 0.047682191 0.050719607 0.052738629 0.053045767 0.053105381 0.056730884 0.057104029 0.059946283 0.060048206 0.065721080 0.066511087 0.068639454 0.070866801 0.073369428 0.076107552 0.077088687 0.077568403 0.078049797 0.081083544 0.081631137 0.087345338 0.093070213 0.096738913 0.103031235 0.104491994 0.109422818 0.110720256 0.112632360 0.113642216 0.116072205 0.117577449 0.128400850 0.132631322 0.135072697 0.137326665 0.142570764 0.144336582 0.150136983 0.154404782 0.155429503 0.161229828 0.171550344 0.174043493 0.182215233 0.188120692 0.194252820 0.203834559 0.205788003 0.220040279 0.225600700 0.236732979 0.253721408 0.278177417 0.297335818 0.314669008 0.355857693 0.378522042 0.391735001 0.424981503 0.478468602 0.540197245 0.553569007 0.600527530 0.607969700 0.613131930 0.656227879 0.714278077 0.758433832 0.764885316 0.768923337 0.770533727 0.773109204 0.779902991 0.788069188 0.792217312 0.798604331 0.801543486 0.817467933 0.826142517 0.832487525 0.836480613 0.840110119 0.845008850 0.853048140 0.879435451 0.891687176 0.900798680 0.901986394 0.908658737 0.919822351 0.925991445 0.933485956 0.936685507 1.069068347 1.102413247 1.286629374</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.87035503" y3="-2.1856199" z3="1.58169993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.14833906" y3="-1.18948395" z3="1.97051297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.43276902" y3="-2.34099246" z3="0.64364641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.79442692" y3="-2.15838242" z3="1.32924403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.17074958" y3="-3.29426101" z3="2.58897751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.9742726" y3="-4.26993953" z3="2.11689044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.24535083" y3="-3.28775466" z3="2.83760108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.35599991" y3="-3.21877537" z3="3.88179975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.27927551" y3="-3.28561188" z3="3.64532399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.59335572" y3="-4.08777087" z3="4.51464706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.60974495" y3="-1.94779898" z3="4.70197309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.69751429" y3="-1.8494986" z3="4.86831137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.26444642" y3="-1.05248987" z3="4.15992319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.94851264" y3="-2.01434075" z3="6.05239098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06407236" y3="-1.30763501" z3="7.60091172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.60502036" y3="-2.29181607" z3="7.3906174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54100802" y3="-1.42248616" z3="8.59225652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96890463" y3="-0.24294063" z3="7.66561184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42431179" y3="0.75281904" z3="7.82429496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45869944" y3="-0.19002225" z3="6.68606959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04928307" y3="-0.50397656" z3="8.77551563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.60738539" y3="-1.43287068" z3="8.54789192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.49654854" y3="-0.69911156" z3="9.71765104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.03757412" y3="0.64206179" z3="9.01111095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.68643062" y3="0.37752197" z3="9.86547261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.47563731" y3="1.5434853" z3="9.32328527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.91226951" y3="0.98394791" z3="7.80567348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.31377554" y3="1.36640154" z3="6.9607197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.6547513" y3="1.76035789" z3="8.06234243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.4646828" y3="0.09460827" z3="7.44951888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31112517" y3="-2.98210139" z3="6.82857747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.60146213" y3="-2.46182647" z3="7.7942836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.11089565" y3="-1.01241988" z3="6.54438584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.88183212" y3="-0.20070048" z3="5.84428892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.58614268" y3="3.31569049" z3="8.16010424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.33557315" y3="3.62774297" z3="8.90884125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.44572989" y3="4.15163791" z3="7.45412251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.6295383" y3="3.15907373" z3="8.69068363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.02098022" y3="2.04428238" z3="7.43533484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.95538341" y3="2.23543569" z3="6.87533032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.25915268" y3="1.78076391" z3="6.68207482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.23430984" y3="0.87572968" z3="8.39170266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00862141" y3="1.15177723" z3="9.13475577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.32853647" y3="0.66175435" z3="8.98443112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.74354904" y3="-0.41190351" z3="7.78278251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.8750531" y3="-1.42324353" z3="8.54258863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48771081" y3="-0.25998034" z3="6.96917798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8704,-2.1856,1.5817;-5.1483,-1.1895,1.9705;-5.4328,-2.341,.6436;-3.7944,-2.1584,1.3292;-5.1707,-3.2943,2.589;-4.9743,-4.2699,2.1169;-6.2454,-3.2878,2.8376;-4.356,-3.2188,3.8818;-3.2793,-3.2856,3.6453;-4.5934,-4.0878,4.5146;-4.6097,-1.9478,4.702;-5.6975,-1.8495,4.8683;-4.2644,-1.0525,4.1599;-3.9485,-2.0143,6.0524;-2.0641,-1.3076,7.6009;-1.605,-2.2918,7.3906;-2.541,-1.4225,8.5923;-.9689,-.2429,7.6656;-1.4243,.7528,7.8243;-.4587,-.19,6.6861;.0493,-.504,8.7755;.6074,-1.4329,8.5479;-.4965,-.6991,9.7177;1.0376,.6421,9.0111;1.6864,.3775,9.8655;.4756,1.5435,9.3233;1.9123,.9839,7.8057;1.3138,1.3664,6.9607;2.6548,1.7604,8.0623;2.4647,.0946,7.4495;-4.3111,-2.9821,6.8286;-4.6015,-2.4618,7.7943;-3.1109,-1.0124,6.5444;-2.8818,-.2007,5.8443;-3.5861,3.3157,8.1601;-4.3356,3.6277,8.9088;-3.4457,4.1516,7.4541;-2.6295,3.1591,8.6907;-4.021,2.0443,7.4353;-4.9554,2.2354,6.8753;-3.2592,1.7808,6.6821;-4.2343,.8757,8.3917;-5.0086,1.1518,9.1348;-3.3285,.6618,8.9844;-4.7435,-.4119,7.7828;-4.8751,-1.4232,8.5426;-5.4877,-.26,6.9692;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263123845965</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004792670619 0.000837425671 0.029139381134 0.008418050030</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119328722 -0.002146256 0.000131178 0.000226492 0.000299160 0.000579670 0.000676490 0.000993511 0.001268678 0.001751499 0.002345535 0.002587109 0.003232087 0.003936855 0.004862705 0.004980095 0.005882184 0.006561994 0.008574004 0.009467248 0.011317463 0.011698108 0.012720401 0.014284836 0.016683500 0.019600997 0.021718775 0.023201246 0.027155428 0.029501348 0.029681585 0.033238816 0.038723402 0.039657427 0.041688051 0.043054101 0.043401067 0.045986964 0.047001282 0.047752478 0.050721617 0.052756723 0.053049325 0.053341132 0.056757295 0.057108513 0.060034418 0.060114927 0.065721154 0.066532334 0.068719633 0.071320688 0.073369083 0.076130554 0.077120029 0.077571446 0.078105433 0.081112424 0.081660759 0.087344729 0.093074742 0.096758289 0.103391091 0.104492104 0.109526884 0.110733138 0.112642822 0.113641624 0.116073356 0.117578338 0.128416431 0.132631794 0.135332912 0.138033310 0.142625245 0.144335048 0.150177317 0.154482288 0.155515754 0.161229752 0.171694706 0.174248955 0.182499682 0.188124059 0.194251787 0.203845158 0.205796940 0.220131264 0.225678784 0.237338091 0.253872609 0.278297918 0.297333818 0.314768543 0.355872195 0.378534414 0.391738982 0.425224551 0.478696564 0.540358602 0.553568968 0.600700465 0.607998957 0.613390455 0.656822201 0.714306893 0.758433627 0.764892049 0.768923616 0.770533727 0.773109460 0.779903325 0.788088461 0.792221317 0.798631566 0.801543680 0.819774524 0.826143526 0.832891203 0.836894296 0.840123998 0.845013547 0.853072602 0.879461031 0.891738163 0.900797398 0.901987217 0.909223446 0.919827589 0.925998343 0.933525664 0.937086804 1.069155783 1.102415034 1.286630152</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.8755599" y3="-2.1916167" z3="1.57893104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.14710874" y3="-1.19407791" z3="1.96351292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.43456175" y3="-2.34369243" z3="0.64196454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.80071028" y3="-2.17307421" z3="1.32673568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.18265674" y3="-3.29577926" z3="2.58808927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.00341198" y3="-4.28137827" z3="2.11620843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.26193944" y3="-3.2702579" z3="2.84405175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.36389455" y3="-3.22558125" z3="3.87919487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.28338266" y3="-3.31234914" z3="3.64016792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.61626865" y3="-4.09114837" z3="4.51723785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.602344" y3="-1.94721733" z3="4.69558636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.69445545" y3="-1.8292909" z3="4.86442387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.24986934" y3="-1.0557733" z3="4.15330481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.94341422" y3="-2.0162186" z3="6.04705257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06021377" y3="-1.30985235" z3="7.59689778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.59937723" y3="-2.29292782" z3="7.38506737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.53805453" y3="-1.42720048" z3="8.58758931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96714501" y3="-0.24304674" z3="7.66396809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42530456" y3="0.75181128" z3="7.82072464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45448699" y3="-0.18963232" z3="6.68570713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04889129" y3="-0.50069012" z3="8.77674009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.61364819" y3="-1.4254108" z3="8.54882425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.49872288" y3="-0.70167351" z3="9.71615482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0286771" y3="0.65074956" z3="9.01857247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.67689417" y3="0.38784114" z3="9.87398365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.45999588" y3="1.5472326" z3="9.33128227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.90327299" y3="1.00100313" z3="7.81698271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.30444547" y3="1.38230296" z3="6.97159559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.64063391" y3="1.77896233" z3="8.07572585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.4598539" y3="0.11611597" z3="7.46106668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30869457" y3="-2.9835954" z3="6.82249898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.59979691" y3="-2.46354827" z3="7.78837285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.10666583" y3="-1.01441265" z3="6.54023824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.87724605" y3="-0.20306289" z3="5.84001494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.57012758" y3="3.30983532" z3="8.16353657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.31510688" y3="3.62315823" z3="8.91612417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.42852629" y3="4.14714566" z3="7.45944237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.61228751" y3="3.14732791" z3="8.68985984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.01357245" y3="2.0426394" z3="7.43684499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.94875145" y3="2.23983311" z3="6.88041264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.25557925" y3="1.77744228" z3="6.68035894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.22954278" y3="0.8725582" z3="8.39079997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00395121" y3="1.14840681" z3="9.13388383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.324671" y3="0.65602779" z3="8.98393552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.73999031" y3="-0.41333869" z3="7.77920139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.87313586" y3="-1.42570107" z3="8.53734089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48326834" y3="-0.25950772" z3="6.96514113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8756,-2.1916,1.5789;-5.1471,-1.1941,1.9635;-5.4346,-2.3437,.642;-3.8007,-2.1731,1.3267;-5.1827,-3.2958,2.5881;-5.0034,-4.2814,2.1162;-6.2619,-3.2703,2.8441;-4.3639,-3.2256,3.8792;-3.2834,-3.3123,3.6402;-4.6163,-4.0911,4.5172;-4.6023,-1.9472,4.6956;-5.6945,-1.8293,4.8644;-4.2499,-1.0558,4.1533;-3.9434,-2.0162,6.0471;-2.0602,-1.3099,7.5969;-1.5994,-2.2929,7.3851;-2.5381,-1.4272,8.5876;-.9671,-.243,7.664;-1.4253,.7518,7.8207;-.4545,-.1896,6.6857;.0489,-.5007,8.7767;.6136,-1.4254,8.5488;-.4987,-.7017,9.7162;1.0287,.6507,9.0186;1.6769,.3878,9.874;.46,1.5472,9.3313;1.9033,1.001,7.817;1.3044,1.3823,6.9716;2.6406,1.779,8.0757;2.4599,.1161,7.4611;-4.3087,-2.9836,6.8225;-4.5998,-2.4635,7.7884;-3.1067,-1.0144,6.5402;-2.8772,-.2031,5.84;-3.5701,3.3098,8.1635;-4.3151,3.6232,8.9161;-3.4285,4.1471,7.4594;-2.6123,3.1473,8.6899;-4.0136,2.0426,7.4368;-4.9488,2.2398,6.8804;-3.2556,1.7774,6.6804;-4.2295,.8726,8.3908;-5.004,1.1484,9.1339;-3.3247,.656,8.9839;-4.74,-.4133,7.7792;-4.8731,-1.4257,8.5373;-5.4833,-.2595,6.9651;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263091152876</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004933957369 0.000955012696 0.025871789328 0.008418797396</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119328874 -0.002429824 0.000134136 0.000225920 0.000292121 0.000580305 0.000674034 0.000993167 0.001272016 0.001752973 0.002353672 0.002583821 0.003233647 0.003955646 0.004927516 0.005072387 0.005896678 0.006572023 0.008588091 0.009478095 0.011365856 0.011708252 0.012790660 0.014343696 0.016683052 0.019609613 0.021730273 0.023201213 0.027163216 0.029501625 0.029684824 0.033238954 0.038725925 0.039659597 0.041689688 0.043155393 0.043440171 0.046320602 0.047002604 0.047906012 0.050722279 0.052756502 0.053051047 0.053572586 0.056759066 0.057124088 0.060033102 0.060297000 0.065721138 0.066561344 0.068779345 0.072142604 0.073368666 0.076165918 0.077367641 0.077600207 0.078387443 0.081195546 0.081816759 0.087350626 0.093077042 0.096779191 0.103637531 0.104491939 0.109544753 0.110732171 0.112641383 0.113642689 0.116077221 0.117579951 0.128491338 0.132639626 0.135422645 0.138890964 0.142730801 0.144334234 0.150196744 0.154510043 0.155564093 0.161231597 0.171891171 0.174564429 0.183052800 0.188131490 0.194249905 0.203870919 0.205815308 0.220151968 0.225696432 0.237632684 0.253876519 0.278352738 0.297332788 0.314849550 0.355895964 0.378558011 0.391742466 0.425628405 0.479021090 0.540699361 0.553568978 0.601055713 0.608030073 0.613814729 0.657409850 0.714348551 0.758435965 0.764925943 0.768926750 0.770535181 0.773111535 0.779904584 0.788206951 0.792224416 0.798655779 0.801544130 0.820771575 0.826145666 0.833725363 0.837898442 0.840152542 0.845035589 0.853087337 0.879493980 0.891735293 0.900796352 0.901987067 0.909816723 0.919835017 0.926003486 0.933574407 0.938786976 1.069277503 1.102422169 1.286630280</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.87869871" y3="-2.19918548" z3="1.57473037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.13662973" y3="-1.19435452" z3="1.95587456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.44557023" y3="-2.34794915" z3="0.63892199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.8020414" y3="-2.19639626" z3="1.32085271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.1995304" y3="-3.29722233" z3="2.58954336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.02579447" y3="-4.28155957" z3="2.12194905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.27411277" y3="-3.26672558" z3="2.84311257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.3762569" y3="-3.22940648" z3="3.87795854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.30421493" y3="-3.31308857" z3="3.63841189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.62852406" y3="-4.08958687" z3="4.5200226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.60472289" y3="-1.94799284" z3="4.69204047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.6892556" y3="-1.83078909" z3="4.85996259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.24404474" y3="-1.06174921" z3="4.1429558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.94190849" y3="-2.01759237" z3="6.04185528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.05718129" y3="-1.31262844" z3="7.5921192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.59426224" y3="-2.29448595" z3="7.37922059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.53547803" y3="-1.43236182" z3="8.58227733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96613214" y3="-0.24380043" z3="7.66205686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42638943" y3="0.7503455" z3="7.81628913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45032016" y3="-0.19019384" z3="6.68548367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04665381" y3="-0.49766422" z3="8.7786674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.61748432" y3="-1.41879701" z3="8.55268067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.50335143" y3="-0.70200164" z3="9.71574803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.01824939" y3="0.65920575" z3="9.02540555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.66524742" y3="0.39981948" z3="9.88278754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.44240775" y3="1.55151868" z3="9.33736989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.89533757" y3="1.01823664" z3="7.82743705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.29659552" y3="1.39506362" z3="6.98006835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.62415907" y3="1.80483412" z3="8.09252222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.46368765" y3="0.13880211" z3="7.47167799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30587035" y3="-2.98547396" z3="6.8172365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.59819368" y3="-2.46482245" z3="7.78293497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.10346034" y3="-1.01686193" z3="6.53507917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.87306972" y3="-0.2053108" z3="5.83522734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.550507" y3="3.30302146" z3="8.16847446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.29130273" y3="3.61805391" z3="8.9244905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.40599336" y3="4.14210121" z3="7.46699542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.59197123" y3="3.1326979" z3="8.69137689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.00361605" y3="2.04094971" z3="7.43851189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.93893396" y3="2.24564745" z3="6.88492351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.24905986" y3="1.77370669" z3="6.67933371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.22420994" y3="0.86919674" z3="8.38941495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9992155" y3="1.14531293" z3="9.13174596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.32098981" y3="0.64922472" z3="8.98381679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.73628623" y3="-0.41449253" z3="7.77458989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.87187783" y3="-1.42780645" z3="8.5312425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47832893" y3="-0.25810156" z3="6.95995413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8787,-2.1992,1.5747;-5.1366,-1.1944,1.9559;-5.4456,-2.3479,.6389;-3.802,-2.1964,1.3209;-5.1995,-3.2972,2.5895;-5.0258,-4.2816,2.1219;-6.2741,-3.2667,2.8431;-4.3763,-3.2294,3.878;-3.3042,-3.3131,3.6384;-4.6285,-4.0896,4.52;-4.6047,-1.948,4.692;-5.6893,-1.8308,4.86;-4.244,-1.0617,4.143;-3.9419,-2.0176,6.0419;-2.0572,-1.3126,7.5921;-1.5943,-2.2945,7.3792;-2.5355,-1.4324,8.5823;-.9661,-.2438,7.6621;-1.4264,.7503,7.8163;-.4503,-.1902,6.6855;.0467,-.4977,8.7787;.6175,-1.4188,8.5527;-.5034,-.702,9.7157;1.0182,.6592,9.0254;1.6652,.3998,9.8828;.4424,1.5515,9.3374;1.8953,1.0182,7.8274;1.2966,1.3951,6.9801;2.6242,1.8048,8.0925;2.4637,.1388,7.4717;-4.3059,-2.9855,6.8172;-4.5982,-2.4648,7.7829;-3.1035,-1.0169,6.5351;-2.8731,-.2053,5.8352;-3.5505,3.303,8.1685;-4.2913,3.6181,8.9245;-3.406,4.1421,7.467;-2.592,3.1327,8.6914;-4.0036,2.0409,7.4385;-4.9389,2.2456,6.8849;-3.2491,1.7737,6.6793;-4.2242,.8692,8.3894;-4.9992,1.1453,9.1317;-3.321,.6492,8.9838;-4.7363,-.4145,7.7746;-4.8719,-1.4278,8.5312;-5.4783,-.2581,6.96;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263061685100</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006702381340 0.001038432101 0.027640752339 0.008422000427</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119329661 -0.002876035 0.000124986 0.000226038 0.000290428 0.000573608 0.000681681 0.000994578 0.001273041 0.001752465 0.002353369 0.002599912 0.003233449 0.003964570 0.004927496 0.005136982 0.005898553 0.006572286 0.008693482 0.009515557 0.011381598 0.011704412 0.012853705 0.014378721 0.016683216 0.019609589 0.021727618 0.023208170 0.027180863 0.029502327 0.029689740 0.033239929 0.038727047 0.039662874 0.041689700 0.043200487 0.043523252 0.046440654 0.047007218 0.048037250 0.050722352 0.052755972 0.053052441 0.053700040 0.056776164 0.057231697 0.060034199 0.060516366 0.065724092 0.066576474 0.068830684 0.072928942 0.073375420 0.076180705 0.077480252 0.077688639 0.079256555 0.081330251 0.082585108 0.087399890 0.093082697 0.096804023 0.103873605 0.104491888 0.109547716 0.110737866 0.112677388 0.113670795 0.116085899 0.117582033 0.128669025 0.132738901 0.135416317 0.139660867 0.142905383 0.144333063 0.150195048 0.154508722 0.155556990 0.161231612 0.171994250 0.174768253 0.183512212 0.188142876 0.194271732 0.203894366 0.205841397 0.220160409 0.225696869 0.237644829 0.253899469 0.278348962 0.297338141 0.314922151 0.355912498 0.378599165 0.391752691 0.425868665 0.479132903 0.541060517 0.553569301 0.601330118 0.608051976 0.614192755 0.657697756 0.714924335 0.758461074 0.765248619 0.768952712 0.770554424 0.773113244 0.779904536 0.788506589 0.792228251 0.798733123 0.801545735 0.820982296 0.826146812 0.834689392 0.838952536 0.840151889 0.845063817 0.853099430 0.879511878 0.891944163 0.900800609 0.901997007 0.910207521 0.919842078 0.926024216 0.933614306 0.941925950 1.069432903 1.102437479 1.286633441</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.88518972" y3="-2.20600312" z3="1.57100724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.1321879" y3="-1.20161754" z3="1.95686094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.46012654" y3="-2.35289204" z3="0.63903428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.81193724" y3="-2.20937046" z3="1.30809691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.20604013" y3="-3.29741953" z3="2.58798261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.0413513" y3="-4.2857957" z3="2.12256755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.28225237" y3="-3.25574945" z3="2.84458327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.38554564" y3="-3.23287516" z3="3.87706006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.30543932" y3="-3.34072932" z3="3.63359626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.64638732" y3="-4.09090121" z3="4.51837535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.60004424" y3="-1.94872955" z3="4.68699474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.69126814" y3="-1.80997543" z3="4.85909666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.23631595" y3="-1.06563505" z3="4.14032055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93879567" y3="-2.02046944" z3="6.03762871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.05457795" y3="-1.31563278" z3="7.58781237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.59033856" y3="-2.29660683" z3="7.37408734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.53335237" y3="-1.4370155" z3="8.57743501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96549414" y3="-0.24507563" z3="7.65902369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42819526" y3="0.74835681" z3="7.80989152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44696381" y3="-0.1921297" z3="6.68392964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04428503" y3="-0.49387112" z3="8.77947891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.62234219" y3="-1.41125761" z3="8.55470936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.50936181" y3="-0.70334989" z3="9.71413551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.00726624" y3="0.67030317" z3="9.03197038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.65195931" y3="0.41455427" z3="9.89223455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.42340862" y3="1.55831849" z3="9.34219931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.88711826" y3="1.0357712" z3="7.83796013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.28932923" y3="1.40730596" z3="6.98746134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.60927184" y3="1.82599537" z3="8.10369446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.46169188" y3="0.16036095" z3="7.48603142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30552887" y3="-2.98722774" z3="6.81300578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.59835444" y3="-2.4661933" z3="7.77810705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.1004604" y3="-1.01998362" z3="6.5306098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.8699081" y3="-0.20899634" z3="5.8303121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.53077274" y3="3.29580823" z3="8.17380896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.26806478" y3="3.61276728" z3="8.93237459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.38212819" y3="4.13649538" z3="7.47516615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.57242303" y3="3.11751799" z3="8.69428195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.99320987" y3="2.03921282" z3="7.44034736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.92816022" y3="2.25151079" z3="6.88912044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.24171379" y3="1.76977531" z3="6.67893938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.21925013" y3="0.86606153" z3="8.38817409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99474647" y3="1.14313202" z3="9.12961338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.31791429" y3="0.64219508" z3="8.98395954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.73385495" y3="-0.41522439" z3="7.77084796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.87197386" y3="-1.42906319" z3="8.52597955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47452711" y3="-0.25631471" z3="6.95544367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8852,-2.206,1.571;-5.1322,-1.2016,1.9569;-5.4601,-2.3529,.639;-3.8119,-2.2094,1.3081;-5.206,-3.2974,2.588;-5.0414,-4.2858,2.1226;-6.2823,-3.2557,2.8446;-4.3855,-3.2329,3.8771;-3.3054,-3.3407,3.6336;-4.6464,-4.0909,4.5184;-4.6,-1.9487,4.687;-5.6913,-1.81,4.8591;-4.2363,-1.0656,4.1403;-3.9388,-2.0205,6.0376;-2.0546,-1.3156,7.5878;-1.5903,-2.2966,7.3741;-2.5334,-1.437,8.5774;-.9655,-.2451,7.659;-1.4282,.7484,7.8099;-.447,-.1921,6.6839;.0443,-.4939,8.7795;.6223,-1.4113,8.5547;-.5094,-.7033,9.7141;1.0073,.6703,9.032;1.652,.4146,9.8922;.4234,1.5583,9.3422;1.8871,1.0358,7.838;1.2893,1.4073,6.9875;2.6093,1.826,8.1037;2.4617,.1604,7.486;-4.3055,-2.9872,6.813;-4.5984,-2.4662,7.7781;-3.1005,-1.02,6.5306;-2.8699,-.209,5.8303;-3.5308,3.2958,8.1738;-4.2681,3.6128,8.9324;-3.3821,4.1365,7.4752;-2.5724,3.1175,8.6943;-3.9932,2.0392,7.4403;-4.9282,2.2515,6.8891;-3.2417,1.7698,6.6789;-4.2193,.8661,8.3882;-4.9947,1.1431,9.1296;-3.3179,.6422,8.984;-4.7339,-.4152,7.7708;-4.872,-1.4291,8.526;-5.4745,-.2563,6.9554;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263015096037</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008490553972 0.001278879695 0.027696143599 0.008423015820</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119331484 -0.003936423 0.000138422 0.000227585 0.000287488 0.000573175 0.000680467 0.000994824 0.001286573 0.001751786 0.002354144 0.002646582 0.003233413 0.003963545 0.004929038 0.005157980 0.005899192 0.006576893 0.008817618 0.009926340 0.011380178 0.011875301 0.012856455 0.014373618 0.016683321 0.019609750 0.021744247 0.023235410 0.027215144 0.029503870 0.029696771 0.033239334 0.038727952 0.039667808 0.041690466 0.043203299 0.043620718 0.046429006 0.047010071 0.048051766 0.050722702 0.052760096 0.053055912 0.053691290 0.056805355 0.057466123 0.060042309 0.060673211 0.065731611 0.066582618 0.068834716 0.073328794 0.073488925 0.076179068 0.077507408 0.077762965 0.079959871 0.081387339 0.084738113 0.087610216 0.093087002 0.096868488 0.104271621 0.104493420 0.109574104 0.110760693 0.112816588 0.113811833 0.116093692 0.117583442 0.129018034 0.133118379 0.135484848 0.140205857 0.143173309 0.144331952 0.150257100 0.154562574 0.155725356 0.161249788 0.172057424 0.174893980 0.183655308 0.188153106 0.194290276 0.203904650 0.205855494 0.220170407 0.225691561 0.237628283 0.254001637 0.278343297 0.297336846 0.315070424 0.355911202 0.378736917 0.391762988 0.425869139 0.479140037 0.541127283 0.553570665 0.601452848 0.608054555 0.614350737 0.657750266 0.716492717 0.758522511 0.766154400 0.769089376 0.770633339 0.773119722 0.779904522 0.789146519 0.792232141 0.798768350 0.801545664 0.821037655 0.826147985 0.835803057 0.839994407 0.840484462 0.845156223 0.853099358 0.879519815 0.892779052 0.900807227 0.902002268 0.910426705 0.919841973 0.926030971 0.933625809 0.946372558 1.069604733 1.102453372 1.286639930</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.88969284" y3="-2.21146439" z3="1.56753397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.13314459" y3="-1.20217849" z3="1.94141662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.45318342" y3="-2.35657594" z3="0.63435794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.81559473" y3="-2.22438726" z3="1.3111798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.22175658" y3="-3.29917161" z3="2.58890994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.06904745" y3="-4.29103936" z3="2.12382637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.29669816" y3="-3.24669702" z3="2.84853976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.3918503" y3="-3.23912894" z3="3.87475864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.32242266" y3="-3.34149366" z3="3.63537975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.66036494" y3="-4.09248459" z3="4.52218348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.599639" y3="-1.94898329" z3="4.68304235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.68049252" y3="-1.8163211" z3="4.85060708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.22595429" y3="-1.07043335" z3="4.12844353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93772384" y3="-2.02190102" z3="6.03272223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.05205221" y3="-1.31868523" z3="7.58371417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.58573366" y3="-2.29850929" z3="7.36865367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.53115697" y3="-1.4424964" z3="8.57298937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96528716" y3="-0.24551431" z3="7.65687984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43088358" y3="0.74720279" z3="7.80318554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44313059" y3="-0.1939168" z3="6.68349199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04107458" y3="-0.48809532" z3="8.7818357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.62513925" y3="-1.40215845" z3="8.56032818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.51402412" y3="-0.69924174" z3="9.71425928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.99570854" y3="0.68131223" z3="9.0366683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.63857089" y3="0.43059776" z3="9.89973729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.40581856" y3="1.5662015" z3="9.34315968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.87743865" y3="1.05072468" z3="7.84591481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.28100512" y3="1.41824954" z3="6.99279332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.59333266" y3="1.84655154" z3="8.11469156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.45931304" y3="0.1785398" z3="7.49742481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30459448" y3="-2.98915356" z3="6.80757536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.59868831" y3="-2.4677896" z3="7.77246909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.09806115" y3="-1.02258324" z3="6.526604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.86641152" y3="-0.2116561" z3="5.82642246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.51021711" y3="3.28803219" z3="8.18044488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.24381603" y3="3.60709948" z3="8.94185094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.35733771" y3="4.130223" z3="7.48458559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.55190055" y3="3.1012531" z3="8.69825997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.98249576" y3="2.03717753" z3="7.44341216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.9172859" y3="2.25739046" z3="6.89495432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.23443729" y3="1.76561468" z3="6.67927269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.2137168" y3="0.86243438" z3="8.38802836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98946858" y3="1.14022916" z3="9.12895208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.31405751" y3="0.63454446" z3="8.98477711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.73065487" y3="-0.41632416" z3="7.76717458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.87183999" y3="-1.43134711" z3="8.52058162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47006819" y3="-0.25430966" z3="6.9513577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8897,-2.2115,1.5675;-5.1331,-1.2022,1.9414;-5.4532,-2.3566,.6344;-3.8156,-2.2244,1.3112;-5.2218,-3.2992,2.5889;-5.069,-4.291,2.1238;-6.2967,-3.2467,2.8485;-4.3919,-3.2391,3.8748;-3.3224,-3.3415,3.6354;-4.6604,-4.0925,4.5222;-4.5996,-1.949,4.683;-5.6805,-1.8163,4.8506;-4.226,-1.0704,4.1284;-3.9377,-2.0219,6.0327;-2.0521,-1.3187,7.5837;-1.5857,-2.2985,7.3687;-2.5312,-1.4425,8.573;-.9653,-.2455,7.6569;-1.4309,.7472,7.8032;-.4431,-.1939,6.6835;.0411,-.4881,8.7818;.6251,-1.4022,8.5603;-.514,-.6992,9.7143;.9957,.6813,9.0367;1.6386,.4306,9.8997;.4058,1.5662,9.3432;1.8774,1.0507,7.8459;1.281,1.4182,6.9928;2.5933,1.8466,8.1147;2.4593,.1785,7.4974;-4.3046,-2.9892,6.8076;-4.5987,-2.4678,7.7725;-3.0981,-1.0226,6.5266;-2.8664,-.2117,5.8264;-3.5102,3.288,8.1804;-4.2438,3.6071,8.9419;-3.3573,4.1302,7.4846;-2.5519,3.1013,8.6983;-3.9825,2.0372,7.4434;-4.9173,2.2574,6.895;-3.2344,1.7656,6.6793;-4.2137,.8624,8.388;-4.9895,1.1402,9.129;-3.3141,.6345,8.9848;-4.7307,-.4163,7.7672;-4.8718,-1.4313,8.5206;-5.4701,-.2543,6.9514;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262969672494</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.009142723395 0.001476882918 0.024590287780 0.008422543291</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119332118 -0.004539384 0.000127750 0.000227848 0.000291306 0.000570676 0.000680866 0.000994750 0.001286907 0.001751144 0.002355964 0.002638166 0.003235824 0.003967304 0.004928975 0.005156668 0.005900677 0.006589871 0.008824721 0.010112547 0.011402911 0.012475588 0.012908216 0.014410723 0.016682736 0.019620951 0.021867198 0.023291537 0.027256656 0.029504637 0.029696404 0.033239486 0.038727680 0.039669386 0.041690812 0.043215843 0.043670207 0.046516989 0.047009322 0.048056056 0.050725536 0.052765749 0.053053340 0.053737510 0.056818843 0.057665582 0.060072428 0.060713411 0.065735974 0.066582429 0.068833871 0.073340514 0.073675677 0.076189156 0.077513967 0.077808541 0.080281455 0.081407875 0.086456138 0.088440259 0.093094909 0.096972671 0.104487689 0.105069562 0.109578335 0.110775294 0.112941510 0.114142196 0.116100977 0.117584812 0.129333198 0.133753715 0.135770590 0.140530327 0.143387635 0.144330764 0.150485622 0.154704565 0.156819053 0.161313944 0.172102865 0.175073789 0.183643093 0.188155078 0.194306076 0.203913487 0.205855182 0.220226382 0.225701140 0.237624110 0.254131113 0.278363843 0.297337711 0.315281113 0.355924401 0.378887460 0.391779006 0.426083565 0.479500714 0.541172312 0.553572622 0.601450779 0.608056944 0.614360819 0.657749361 0.718598289 0.758580834 0.767472661 0.769502721 0.770979943 0.773134576 0.779905048 0.790104583 0.792245532 0.798783865 0.801545556 0.821036281 0.826148277 0.836540460 0.840037516 0.841975974 0.845513477 0.853100651 0.879519555 0.895477090 0.900850510 0.902037383 0.910464544 0.919841826 0.926043563 0.933634964 0.951478999 1.069770992 1.102468945 1.286649784</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.88875464" y3="-2.21787304" z3="1.56318059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.11759518" y3="-1.20443" z3="1.94034077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.46988397" y3="-2.35810148" z3="0.63132201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.81372502" y3="-2.24518409" z3="1.30330708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.23277363" y3="-3.29980542" z3="2.58692497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.08446061" y3="-4.29167804" z3="2.1277323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.30597675" y3="-3.23992801" z3="2.84455385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.40598651" y3="-3.24172669" z3="3.87232703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.32996299" y3="-3.36223182" z3="3.62462977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.67332476" y3="-4.09190659" z3="4.51886856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.59801509" y3="-1.95242567" z3="4.6784635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.68725288" y3="-1.79769565" z3="4.85343208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.22541439" y3="-1.07706384" z3="4.12760458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93449175" y3="-2.02562739" z3="6.02856373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.0496774" y3="-1.32161539" z3="7.58011028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.58100521" y3="-2.30007127" z3="7.36404356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.52957445" y3="-1.44776137" z3="8.56872214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96550279" y3="-0.24590819" z3="7.65528315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43382604" y3="0.74607578" z3="7.7968783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43944133" y3="-0.19556256" z3="6.68391488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03678437" y3="-0.48176075" z3="8.78524965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.62554103" y3="-1.39386165" z3="8.57007633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.52169088" y3="-0.69188824" z3="9.71595967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.98446533" y3="0.69265345" z3="9.04034646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.62539628" y3="0.44785269" z3="9.90648539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.38816964" y3="1.57502219" z3="9.34204415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.86907649" y3="1.06512103" z3="7.85227102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.27324819" y3="1.42488965" z3="6.9953837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.5767414" y3="1.8685492" z3="8.12284898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.46118856" y3="0.1967673" z3="7.5080962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.3028257" y3="-2.99166799" z3="6.80387119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.59807148" y3="-2.469298" z3="7.76799967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.09516544" y3="-1.02615796" z3="6.5221757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.86305275" y3="-0.21546106" z3="5.82192829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.48984709" y3="3.28008693" z3="8.18737494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.21922574" y3="3.6012618" z3="8.95201264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.33306855" y3="4.12390806" z3="7.49436385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.53141608" y3="3.08480593" z3="8.70192789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.97252109" y3="2.03525121" z3="7.44674596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.90746733" y3="2.26361989" z3="6.90188311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.22855261" y3="1.76175567" z3="6.67930824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20835335" y3="0.85849369" z3="8.38772485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98419654" y3="1.13646896" z3="9.12850054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.31025534" y3="0.6266433" z3="8.9852851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.72784904" y3="-0.41754532" z3="7.76343917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.8721476" y3="-1.43333372" z3="8.51498989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46574331" y3="-0.25231821" z3="6.94685611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8888,-2.2179,1.5632;-5.1176,-1.2044,1.9403;-5.4699,-2.3581,.6313;-3.8137,-2.2452,1.3033;-5.2328,-3.2998,2.5869;-5.0845,-4.2917,2.1277;-6.306,-3.2399,2.8446;-4.406,-3.2417,3.8723;-3.33,-3.3622,3.6246;-4.6733,-4.0919,4.5189;-4.598,-1.9524,4.6785;-5.6873,-1.7977,4.8534;-4.2254,-1.0771,4.1276;-3.9345,-2.0256,6.0286;-2.0497,-1.3216,7.5801;-1.581,-2.3001,7.364;-2.5296,-1.4478,8.5687;-.9655,-.2459,7.6553;-1.4338,.7461,7.7969;-.4394,-.1956,6.6839;.0368,-.4818,8.7852;.6255,-1.3939,8.5701;-.5217,-.6919,9.716;.9845,.6927,9.0403;1.6254,.4479,9.9065;.3882,1.575,9.342;1.8691,1.0651,7.8523;1.2732,1.4249,6.9954;2.5767,1.8685,8.1228;2.4612,.1968,7.5081;-4.3028,-2.9917,6.8039;-4.5981,-2.4693,7.768;-3.0952,-1.0262,6.5222;-2.8631,-.2155,5.8219;-3.4898,3.2801,8.1874;-4.2192,3.6013,8.952;-3.3331,4.1239,7.4944;-2.5314,3.0848,8.7019;-3.9725,2.0353,7.4467;-4.9075,2.2636,6.9019;-3.2286,1.7618,6.6793;-4.2084,.8585,8.3877;-4.9842,1.1365,9.1285;-3.3103,.6266,8.9853;-4.7278,-.4175,7.7634;-4.8721,-1.4333,8.515;-5.4657,-.2523,6.9469;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262943803444</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008695044598 0.001395540552 0.028102010768 0.008424020883</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119332033 -0.003822002 0.000123246 0.000228515 0.000289712 0.000574576 0.000680815 0.001000789 0.001287272 0.001751406 0.002365013 0.002653109 0.003238703 0.003989705 0.004931330 0.005181740 0.005901682 0.006611140 0.008826339 0.010100227 0.011421205 0.012626544 0.013209076 0.014495784 0.016683458 0.019636605 0.022032934 0.023364220 0.027282629 0.029504432 0.029701293 0.033243136 0.038730482 0.039669176 0.041692787 0.043339360 0.043674362 0.046684641 0.047034557 0.048093799 0.050726924 0.052769604 0.053062339 0.053926204 0.056819704 0.057710808 0.060116600 0.060713333 0.065735560 0.066583906 0.068890384 0.073343229 0.073731853 0.076242185 0.077518414 0.077872439 0.080508740 0.081412495 0.086888025 0.089380626 0.093099742 0.097042138 0.104487713 0.105931239 0.109586104 0.110776837 0.112953731 0.114355029 0.116108004 0.117588056 0.129483314 0.134135546 0.135952993 0.140617453 0.143423362 0.144339067 0.150653700 0.154773957 0.158645622 0.161372058 0.172190631 0.175727405 0.183820376 0.188154703 0.194307260 0.203952771 0.205858769 0.220252000 0.225812173 0.237660441 0.254212084 0.278400932 0.297336677 0.315441635 0.355982305 0.379002578 0.391779755 0.426929765 0.480034976 0.541699622 0.553572741 0.601462064 0.608060123 0.614361918 0.657749988 0.719977887 0.758592797 0.768008038 0.769868802 0.771906142 0.773202449 0.779905167 0.790955996 0.792298849 0.798809797 0.801555712 0.821165449 0.826148681 0.836649680 0.840050525 0.842623638 0.846323577 0.853147735 0.879521537 0.899477853 0.900938338 0.902135968 0.910483674 0.919843266 0.926044520 0.933633867 0.956652986 1.069885848 1.102494119 1.286654024</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.8952335" y3="-2.22366173" z3="1.56008124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.119909" y3="-1.21111567" z3="1.93542973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.46671014" y3="-2.3656662" z3="0.6295516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.82314069" y3="-2.25324985" z3="1.2976364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.23896008" y3="-3.29900677" z3="2.5866826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.10230026" y3="-4.2957301" z3="2.12667974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.31304157" y3="-3.22850401" z3="2.84598755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.41120204" y3="-3.2463314" z3="3.87248531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.340496" y3="-3.37133826" z3="3.63065875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.69258346" y3="-4.09405492" z3="4.52299188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.59888986" y3="-1.95000001" z3="4.67483912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.67899542" y3="-1.79903872" z3="4.8445952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.2126416" y3="-1.07836313" z3="4.11562168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93517316" y3="-2.02676835" z3="6.02394804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.04752938" y3="-1.32540989" z3="7.57512301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.57763752" y3="-2.30296993" z3="7.35844365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.52712984" y3="-1.45305668" z3="8.56342082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96530875" y3="-0.2479507" z3="7.6511781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43619596" y3="0.74349738" z3="7.78701826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4354968" y3="-0.19999147" z3="6.6819578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03245814" y3="-0.47579346" z3="8.78689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.62918553" y3="-1.38484892" z3="8.57592838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.53141239" y3="-0.68858247" z3="9.71518245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.97182438" y3="0.70712466" z3="9.04539044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.6096442" y3="0.4685605" z3="9.91574245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.36769426" y3="1.58648559" z3="9.34216643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.85996267" y3="1.08037766" z3="7.86012549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.26664272" y3="1.43487859" z3="6.99924107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.56422581" y3="1.88437307" z3="8.12830184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.45322936" y3="0.21312434" z3="7.5226116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30381362" y3="-2.99348094" z3="6.79861635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.59907804" y3="-2.47112292" z3="7.76280494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.09329213" y3="-1.02924914" z3="6.51770072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.86056331" y3="-0.2188657" z3="5.81729038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.46758516" y3="3.27152612" z3="8.19452314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.19112373" y3="3.59474045" z3="8.96403986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.30756793" y3="4.11732832" z3="7.50467551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.5081862" y3="3.06666343" z3="8.70398241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.96291347" y3="2.03350376" z3="7.45045061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.89882994" y3="2.27097811" z3="6.91097153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.22455088" y3="1.75792682" z3="6.67821844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20260792" y3="0.85469008" z3="8.38781676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9778449" y3="1.13286736" z3="9.12908619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.30550894" y3="0.61861906" z3="8.98518721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.72510849" y3="-0.41842092" z3="7.76045558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.87200068" y3="-1.4352401" z3="8.51012189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46178836" y3="-0.25011567" z3="6.94349971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8952,-2.2237,1.5601;-5.1199,-1.2111,1.9354;-5.4667,-2.3657,.6296;-3.8231,-2.2532,1.2976;-5.239,-3.299,2.5867;-5.1023,-4.2957,2.1267;-6.313,-3.2285,2.846;-4.4112,-3.2463,3.8725;-3.3405,-3.3713,3.6307;-4.6926,-4.0941,4.523;-4.5989,-1.95,4.6748;-5.679,-1.799,4.8446;-4.2126,-1.0784,4.1156;-3.9352,-2.0268,6.0239;-2.0475,-1.3254,7.5751;-1.5776,-2.303,7.3584;-2.5271,-1.4531,8.5634;-.9653,-.248,7.6512;-1.4362,.7435,7.787;-.4355,-.2,6.682;.0325,-.4758,8.7869;.6292,-1.3848,8.5759;-.5314,-.6886,9.7152;.9718,.7071,9.0454;1.6096,.4686,9.9157;.3677,1.5865,9.3422;1.86,1.0804,7.8601;1.2666,1.4349,6.9992;2.5642,1.8844,8.1283;2.4532,.2131,7.5226;-4.3038,-2.9935,6.7986;-4.5991,-2.4711,7.7628;-3.0933,-1.0292,6.5177;-2.8606,-.2189,5.8173;-3.4676,3.2715,8.1945;-4.1911,3.5947,8.964;-3.3076,4.1173,7.5047;-2.5082,3.0667,8.704;-3.9629,2.0335,7.4505;-4.8988,2.271,6.911;-3.2246,1.7579,6.6782;-4.2026,.8547,8.3878;-4.9778,1.1329,9.1291;-3.3055,.6186,8.9852;-4.7251,-.4184,7.7605;-4.872,-1.4352,8.5101;-5.4618,-.2501,6.9435;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262928027193</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006712044925 0.001138196067 0.028804415408 0.008424204911</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119332698 -0.002878204 0.000112454 0.000237249 0.000297322 0.000574309 0.000691370 0.000999918 0.001290977 0.001750577 0.002366901 0.002687042 0.003241629 0.004052421 0.004932898 0.005295927 0.005902833 0.006661670 0.008846863 0.010253315 0.011458318 0.012630361 0.013373924 0.014539793 0.016707031 0.019651706 0.022141657 0.023401543 0.027287691 0.029505558 0.029741535 0.033250354 0.038743651 0.039674230 0.041706047 0.043579410 0.043674601 0.046744346 0.047121350 0.048116211 0.050731344 0.052768233 0.053096598 0.054043953 0.056873677 0.057712942 0.060115712 0.060766638 0.065749788 0.066583037 0.068968886 0.073379004 0.073746843 0.076342611 0.077521648 0.077918904 0.080726020 0.081424485 0.087008297 0.089827924 0.093111955 0.097061906 0.104488614 0.106410885 0.109604608 0.110777146 0.112957283 0.114387307 0.116112111 0.117589705 0.129504141 0.134234399 0.135942696 0.140628987 0.143426250 0.144337803 0.150692881 0.154795189 0.159899980 0.161372866 0.172250755 0.177014890 0.184282341 0.188168816 0.194317080 0.204058391 0.205923786 0.220279679 0.225863927 0.237674217 0.254233646 0.278519243 0.297342460 0.315510181 0.356099469 0.378997755 0.391779525 0.428270558 0.480295224 0.542459425 0.553572987 0.601484574 0.608067229 0.614362183 0.657805790 0.720395023 0.758593963 0.768230331 0.769982892 0.772680878 0.773586885 0.779905810 0.791110733 0.792321347 0.798983266 0.801564168 0.821375418 0.826150055 0.836718364 0.840065748 0.842611448 0.846821798 0.853189836 0.879577578 0.900684890 0.901853605 0.903479137 0.910913609 0.919842544 0.926047996 0.933636990 0.960325420 1.069925385 1.102520147 1.286658219</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.8923048" y3="-2.22862814" z3="1.55440658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.10750234" y3="-1.20893721" z3="1.9226526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.46839995" y3="-2.36592486" z3="0.62311885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.81786525" y3="-2.27272207" z3="1.29590265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.25288879" y3="-3.30004636" z3="2.58481917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.12315991" y3="-4.29768486" z3="2.12904081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.32603272" y3="-3.21913664" z3="2.84540338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.42062299" y3="-3.24903762" z3="3.86870267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.35041154" y3="-3.37943798" z3="3.62394242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.69958932" y3="-4.09351786" z3="4.51840874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.59680259" y3="-1.95535191" z3="4.67174516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.68151304" y3="-1.79088724" z3="4.84785075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.21934689" y3="-1.08598154" z3="4.11831111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93241014" y3="-2.03066456" z3="6.02096795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.04545298" y3="-1.32842675" z3="7.57152647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.57366556" y3="-2.3049101" z3="7.35334776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.52535326" y3="-1.45844047" z3="8.55957313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96554786" y3="-0.24863978" z3="7.64855192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43893042" y3="0.74274936" z3="7.77550045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42989161" y3="-0.20545647" z3="6.68200733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02614749" y3="-0.46789771" z3="8.79123834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.62450587" y3="-1.37647339" z3="8.59015932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.5393263" y3="-0.67416871" z3="9.71758922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.95966723" y3="0.7170574" z3="9.04661616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.59434475" y3="0.48572956" z3="9.92116819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.35218583" y3="1.59551816" z3="9.33570065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.85242715" y3="1.09103496" z3="7.86482345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.26061978" y3="1.43467836" z3="6.99846666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.54526144" y3="1.90959138" z3="8.1377141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.4630211" y3="0.22808902" z3="7.5344718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30235501" y3="-2.99599352" z3="6.79627499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.59883709" y3="-2.47249348" z3="7.75984579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.09145022" y3="-1.03250496" z3="6.51431673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.85837672" y3="-0.22238667" z3="5.81361775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.44689331" y3="3.26302783" z3="8.20062665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.16231932" y3="3.58763214" z3="8.97741036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.28638995" y3="4.11080731" z3="7.51349543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.48488797" y3="3.04921763" z3="8.7017317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.95632218" y3="2.03193875" z3="7.45453744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.89451748" y3="2.27820837" z3="6.92295176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.22557667" y3="1.75464423" z3="6.6755168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.19722773" y3="0.85088923" z3="8.38869519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97095685" y3="1.12847463" z3="9.13177108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.30001105" y3="0.61160527" z3="8.98446942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.72238744" y3="-0.41979837" z3="7.75838593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.87182715" y3="-1.43746565" z3="8.50652031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45831025" y3="-0.2485414" z3="6.94145673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8923,-2.2286,1.5544;-5.1075,-1.2089,1.9227;-5.4684,-2.3659,.6231;-3.8179,-2.2727,1.2959;-5.2529,-3.3,2.5848;-5.1232,-4.2977,2.129;-6.326,-3.2191,2.8454;-4.4206,-3.249,3.8687;-3.3504,-3.3794,3.6239;-4.6996,-4.0935,4.5184;-4.5968,-1.9554,4.6717;-5.6815,-1.7909,4.8479;-4.2193,-1.086,4.1183;-3.9324,-2.0307,6.021;-2.0455,-1.3284,7.5715;-1.5737,-2.3049,7.3533;-2.5254,-1.4584,8.5596;-.9655,-.2486,7.6486;-1.4389,.7427,7.7755;-.4299,-.2055,6.682;.0261,-.4679,8.7912;.6245,-1.3765,8.5902;-.5393,-.6742,9.7176;.9597,.7171,9.0466;1.5943,.4857,9.9212;.3522,1.5955,9.3357;1.8524,1.091,7.8648;1.2606,1.4347,6.9985;2.5453,1.9096,8.1377;2.463,.2281,7.5345;-4.3024,-2.996,6.7963;-4.5988,-2.4725,7.7598;-3.0915,-1.0325,6.5143;-2.8584,-.2224,5.8136;-3.4469,3.263,8.2006;-4.1623,3.5876,8.9774;-3.2864,4.1108,7.5135;-2.4849,3.0492,8.7017;-3.9563,2.0319,7.4545;-4.8945,2.2782,6.923;-3.2256,1.7546,6.6755;-4.1972,.8509,8.3887;-4.971,1.1285,9.1318;-3.3,.6116,8.9845;-4.7224,-.4198,7.7584;-4.8718,-1.4375,8.5065;-5.4583,-.2485,6.9415;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262890186742</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005888975014 0.001107946640 0.029215929939 0.008419768946</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119333635 -0.003232005 0.000093459 0.000236409 0.000294767 0.000589754 0.000696980 0.001001727 0.001405856 0.001751119 0.002366922 0.002675613 0.003243298 0.004145730 0.004933541 0.005588271 0.005929642 0.006822119 0.008884100 0.010558596 0.011645352 0.012632315 0.013453161 0.014568112 0.016853159 0.019653051 0.022160796 0.023395681 0.027288284 0.029506303 0.029819469 0.033281380 0.038765555 0.039691570 0.041738389 0.043654992 0.043802601 0.046738448 0.047218214 0.048118250 0.050729446 0.052769625 0.053132721 0.054037583 0.057037098 0.057718212 0.060131577 0.060793320 0.065751766 0.066584584 0.069082420 0.073399829 0.073766975 0.076479244 0.077520424 0.078011174 0.080844115 0.081433173 0.087048950 0.090040737 0.093119883 0.097061068 0.104494413 0.106508716 0.109604761 0.110784842 0.113011979 0.114384590 0.116124914 0.117597446 0.129505139 0.134229213 0.136751752 0.140634492 0.143435144 0.144336485 0.150690479 0.154797180 0.160246825 0.161462474 0.172281477 0.178465023 0.185265824 0.188194983 0.194352978 0.204136849 0.206057255 0.220278617 0.226100407 0.237647366 0.254226599 0.278791329 0.297353088 0.315524466 0.356254032 0.379051702 0.391862544 0.429858415 0.480309487 0.543178557 0.553577455 0.601535492 0.608066996 0.614406593 0.658097874 0.720440792 0.758595735 0.768280219 0.769989649 0.772819856 0.773986634 0.779908923 0.791217020 0.792322984 0.799631266 0.801583690 0.821372876 0.826149968 0.837533496 0.840197188 0.842882939 0.847071541 0.853326236 0.879695807 0.900750357 0.901878817 0.904359335 0.911597901 0.919842847 0.926048207 0.933676054 0.962930123 1.069927791 1.102569516 1.286664790</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.89329558" y3="-2.23219388" z3="1.55253709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.10253043" y3="-1.21373622" z3="1.92178522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.47093185" y3="-2.36659193" z3="0.62094589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.82023537" y3="-2.28193022" z3="1.29510762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.25935226" y3="-3.29851496" z3="2.58319637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.13375842" y3="-4.2965225" z3="2.12989672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.32989815" y3="-3.21443705" z3="2.83734011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.43245318" y3="-3.25305165" z3="3.86937787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.36031359" y3="-3.39747676" z3="3.62326698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.72136568" y3="-4.09531001" z3="4.52079421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.59968078" y3="-1.95180451" z3="4.66903971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.67963853" y3="-1.78373426" z3="4.84216829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.2010393" y3="-1.08611345" z3="4.10452659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93254171" y3="-2.03150938" z3="6.01687897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.04201706" y3="-1.33143999" z3="7.56689041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.56851562" y3="-2.30678841" z3="7.34745891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.5216221" y3="-1.46352827" z3="8.55476624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96414567" y3="-0.24900312" z3="7.64478449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44053693" y3="0.74216863" z3="7.76263678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42254429" y3="-0.21043011" z3="6.6813924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02096764" y3="-0.45700274" z3="8.79579779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.62584175" y3="-1.36492807" z3="8.60466193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.55318915" y3="-0.66091663" z3="9.71973453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.9493442" y3="0.73460122" z3="9.05070123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.58001313" y3="0.50966683" z3="9.92974753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.33566144" y3="1.61241519" z3="9.33118198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.8448788" y3="1.10061142" z3="7.87041634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.25859778" y3="1.44393244" z3="7.00037877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.54259973" y3="1.90727786" z3="8.13481704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.44203363" y3="0.23376157" z3="7.54815436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30189791" y3="-2.99803093" z3="6.79116825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.59769163" y3="-2.47498846" z3="7.75576821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.08880674" y3="-1.03531279" z3="6.51042085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.85598382" y3="-0.22466873" z3="5.81024495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.42797476" y3="3.25401991" z3="8.20643564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.13310339" y3="3.5786997" z3="8.99278144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.26997069" y3="4.10450912" z3="7.52204073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.4617272" y3="3.03188091" z3="8.6960197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.95269729" y3="2.02990372" z3="7.45925511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.89455309" y3="2.28476165" z3="6.93806601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.23144423" y3="1.75161927" z3="6.67161215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.19198264" y3="0.84603183" z3="8.39030537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96348881" y3="1.12168124" z3="9.1364109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.29350158" y3="0.60441467" z3="8.98318309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.71910187" y3="-0.42235818" z3="7.75729059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.8692107" y3="-1.44144579" z3="8.50338978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45468014" y3="-0.24885088" z3="6.94057671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8933,-2.2322,1.5525;-5.1025,-1.2137,1.9218;-5.4709,-2.3666,.6209;-3.8202,-2.2819,1.2951;-5.2594,-3.2985,2.5832;-5.1338,-4.2965,2.1299;-6.3299,-3.2144,2.8373;-4.4325,-3.2531,3.8694;-3.3603,-3.3975,3.6233;-4.7214,-4.0953,4.5208;-4.5997,-1.9518,4.669;-5.6796,-1.7837,4.8422;-4.201,-1.0861,4.1045;-3.9325,-2.0315,6.0169;-2.042,-1.3314,7.5669;-1.5685,-2.3068,7.3475;-2.5216,-1.4635,8.5548;-.9641,-.249,7.6448;-1.4405,.7422,7.7626;-.4225,-.2104,6.6814;.021,-.457,8.7958;.6258,-1.3649,8.6047;-.5532,-.6609,9.7197;.9493,.7346,9.0507;1.58,.5097,9.9297;.3357,1.6124,9.3312;1.8449,1.1006,7.8704;1.2586,1.4439,7.0004;2.5426,1.9073,8.1348;2.442,.2338,7.5482;-4.3019,-2.998,6.7912;-4.5977,-2.475,7.7558;-3.0888,-1.0353,6.5104;-2.856,-.2247,5.8102;-3.428,3.254,8.2064;-4.1331,3.5787,8.9928;-3.27,4.1045,7.522;-2.4617,3.0319,8.696;-3.9527,2.0299,7.4593;-4.8946,2.2848,6.9381;-3.2314,1.7516,6.6716;-4.192,.846,8.3903;-4.9635,1.1217,9.1364;-3.2935,.6044,8.9832;-4.7191,-.4224,7.7573;-4.8692,-1.4414,8.5034;-5.4547,-.2489,6.9406;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262825919494</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005210781715 0.001399715713 0.032105437368 0.008421657951</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119333485 -0.004500236 0.000072483 0.000242108 0.000282820 0.000578444 0.000725221 0.000999966 0.001588661 0.001749589 0.002381326 0.002728763 0.003245944 0.004178027 0.004941612 0.005727466 0.006026052 0.006992821 0.008919648 0.010644953 0.011938427 0.012637199 0.013536998 0.014616981 0.017323791 0.019652882 0.022160243 0.023462993 0.027334052 0.029507839 0.029934547 0.033333380 0.038788267 0.039732165 0.041798404 0.043654946 0.043882197 0.046882005 0.047371189 0.048117768 0.050733232 0.052776693 0.053146764 0.054264641 0.057070918 0.057753266 0.060275308 0.060796474 0.065751280 0.066592025 0.069095863 0.073404070 0.073777597 0.076596277 0.077520035 0.078038609 0.080843583 0.081436983 0.087043306 0.090038160 0.093129126 0.097061093 0.104512043 0.106511247 0.109613571 0.110810071 0.113068681 0.114390146 0.116126998 0.117597063 0.129546832 0.134244789 0.139403502 0.140829033 0.143434883 0.144580419 0.150753767 0.154798553 0.160247737 0.161708967 0.172280560 0.179310874 0.186685151 0.188445299 0.194575437 0.204136303 0.206633899 0.220271048 0.226297199 0.237808499 0.254244828 0.279443787 0.297353758 0.315536711 0.356446200 0.379662779 0.391978218 0.431844583 0.480365824 0.543427846 0.553577261 0.601885923 0.608084758 0.614671123 0.658723035 0.720441230 0.758617060 0.768355594 0.769996839 0.772842038 0.774085413 0.779911303 0.791926647 0.792474158 0.800811586 0.801661478 0.822419821 0.826155456 0.838514626 0.840351436 0.844151886 0.847472583 0.853389959 0.880179891 0.900944457 0.901880506 0.904475934 0.912017146 0.919842412 0.926049956 0.933698516 0.964697782 1.069931530 1.102617215 1.286689351</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.89347792" y3="-2.23577212" z3="1.54930896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.09469988" y3="-1.21467535" z3="1.91950846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.4699739" y3="-2.36979279" z3="0.61903436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.82076377" y3="-2.29244421" z3="1.28795276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.26295793" y3="-3.29795578" z3="2.58083091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.14963623" y3="-4.30093115" z3="2.12636817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.33797259" y3="-3.19814723" z3="2.84130468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.43415885" y3="-3.25450966" z3="3.86641974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.36746941" y3="-3.39776259" z3="3.62772579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.73124577" y3="-4.09341328" z3="4.52130645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.59702516" y3="-1.95568917" z3="4.66379018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.67794991" y3="-1.78173728" z3="4.83987842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.21285184" y3="-1.09177176" z3="4.10812946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93179131" y3="-2.03445969" z3="6.01281022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.04058753" y3="-1.33453311" z3="7.56203296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.56652456" y3="-2.30936199" z3="7.3424566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.51893645" y3="-1.46703385" z3="8.55008753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96405725" y3="-0.25147049" z3="7.63934013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44122509" y3="0.7402663" z3="7.74619749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41564331" y3="-0.21932303" z3="6.67964491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01191345" y3="-0.45012756" z3="8.79918973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.62028138" y3="-1.35753459" z3="8.61929301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.56773128" y3="-0.64768566" z3="9.72026619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.93419125" y3="0.74584401" z3="9.05134675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.55947385" y3="0.5325556" z3="9.93779329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.3161588" y3="1.62452538" z3="9.3200029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.84059962" y3="1.10720883" z3="7.87503522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.25919276" y3="1.44223574" z3="6.99821404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.53118769" y3="1.92858151" z3="8.14848297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.45495771" y3="0.24058338" z3="7.56010706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30226455" y3="-3.00014014" z3="6.78729298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.59702583" y3="-2.47724566" z3="7.75239349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.08826919" y3="-1.03819576" z3="6.50635734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.85512388" y3="-0.22771799" z3="5.80606871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.40807461" y3="3.24546284" z3="8.21009777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.10099795" y3="3.56967682" z3="9.00734549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25417256" y3="4.09877829" z3="7.52827487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.4367844" y3="3.01541394" z3="8.68577272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.94954348" y3="2.02841265" z3="7.46348219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.89557194" y3="2.2917861" z3="6.9543847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.23928721" y3="1.74902896" z3="6.6663166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18617946" y3="0.84187234" z3="8.39188034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.95445975" y3="1.11567385" z3="9.14193183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.28559876" y3="0.59792012" z3="8.98067698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.71620481" y3="-0.42427474" z3="7.75683759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.86697327" y3="-1.44447342" z3="8.50127682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45222896" y3="-0.24830934" z3="6.94110207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8935,-2.2358,1.5493;-5.0947,-1.2147,1.9195;-5.47,-2.3698,.619;-3.8208,-2.2924,1.288;-5.263,-3.298,2.5808;-5.1496,-4.3009,2.1264;-6.338,-3.1981,2.8413;-4.4342,-3.2545,3.8664;-3.3675,-3.3978,3.6277;-4.7312,-4.0934,4.5213;-4.597,-1.9557,4.6638;-5.6779,-1.7817,4.8399;-4.2129,-1.0918,4.1081;-3.9318,-2.0345,6.0128;-2.0406,-1.3345,7.562;-1.5665,-2.3094,7.3425;-2.5189,-1.467,8.5501;-.9641,-.2515,7.6393;-1.4412,.7403,7.7462;-.4156,-.2193,6.6796;.0119,-.4501,8.7992;.6203,-1.3575,8.6193;-.5677,-.6477,9.7203;.9342,.7458,9.0513;1.5595,.5326,9.9378;.3162,1.6245,9.32;1.8406,1.1072,7.875;1.2592,1.4422,6.9982;2.5312,1.9286,8.1485;2.455,.2406,7.5601;-4.3023,-3.0001,6.7873;-4.597,-2.4772,7.7524;-3.0883,-1.0382,6.5064;-2.8551,-.2277,5.8061;-3.4081,3.2455,8.2101;-4.101,3.5697,9.0073;-3.2542,4.0988,7.5283;-2.4368,3.0154,8.6858;-3.9495,2.0284,7.4635;-4.8956,2.2918,6.9544;-3.2393,1.749,6.6663;-4.1862,.8419,8.3919;-4.9545,1.1157,9.1419;-3.2856,.5979,8.9807;-4.7162,-.4243,7.7568;-4.867,-1.4445,8.5013;-5.4522,-.2483,6.9411;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262789458855</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006889627424 0.001469080518 0.029852882062 0.008422113920</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119333942 -0.004399466 0.000063303 0.000237273 0.000290374 0.000574776 0.000720768 0.000999066 0.001594786 0.001747828 0.002379753 0.002817202 0.003247103 0.004178587 0.004965709 0.005744674 0.006062606 0.007007862 0.008955685 0.010648030 0.011930035 0.012643139 0.013579943 0.014689773 0.017449104 0.019653600 0.022159700 0.023571622 0.027400739 0.029507259 0.029957422 0.033338069 0.038786763 0.039743528 0.041835927 0.043695410 0.043877105 0.047062981 0.047572602 0.048118973 0.050752708 0.052786516 0.053146737 0.054984650 0.057089640 0.057924523 0.060389830 0.061005579 0.065792631 0.066608345 0.069100457 0.073538648 0.073771351 0.076657368 0.077520240 0.078072249 0.080873382 0.081436727 0.087056831 0.090067162 0.093130649 0.097065735 0.104517173 0.106521110 0.109612614 0.110826744 0.113100234 0.114391108 0.116132648 0.117598348 0.129607966 0.134312186 0.140341273 0.142931631 0.143683023 0.145858049 0.150956599 0.154798575 0.160267446 0.162049785 0.172290749 0.179554171 0.187564650 0.189062611 0.194727937 0.204163761 0.207049437 0.220257351 0.226977141 0.238086091 0.254270305 0.280135169 0.297399827 0.315536279 0.356506551 0.380089726 0.392211257 0.432688392 0.480383048 0.543479864 0.553583108 0.602479209 0.608089278 0.615023429 0.659230505 0.720448072 0.758616247 0.768397795 0.769996506 0.772857336 0.774083853 0.779925266 0.792267100 0.793540586 0.801368608 0.802350561 0.826135920 0.826485799 0.839114083 0.841062096 0.846291445 0.848709330 0.853574601 0.880862575 0.901117515 0.902182912 0.904492525 0.912012557 0.919857314 0.926060711 0.933710049 0.965755892 1.069942106 1.102697101 1.286718206</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.88979175" y3="-2.23697342" z3="1.54489739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.08760665" y3="-1.2128268" z3="1.9058018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.4637227" y3="-2.36859242" z3="0.61236547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.8167823" y3="-2.30178018" z3="1.29072933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.27558316" y3="-3.29490913" z3="2.58140329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.16282799" y3="-4.29616674" z3="2.13178272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.34420523" y3="-3.196158" z3="2.83470041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.4476844" y3="-3.25612006" z3="3.86824025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.37574021" y3="-3.41345579" z3="3.62307837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.74097904" y3="-4.09351318" z3="4.5169392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.60157547" y3="-1.95413298" z3="4.6658732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.68040997" y3="-1.77503706" z3="4.84037231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.19779085" y3="-1.09305104" z3="4.09848363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93277563" y3="-2.0356716" z3="6.01211637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.03839586" y3="-1.33728199" z3="7.55749572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.56384504" y3="-2.3115651" z3="7.33598225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.51586663" y3="-1.47166329" z3="8.546098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96344058" y3="-0.25203091" z3="7.63350674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44341315" y3="0.74002985" z3="7.72738785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40807731" y3="-0.22814256" z3="6.67758244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0043927" y3="-0.43875073" z3="8.8020751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.61275383" y3="-1.34796" z3="8.63602953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.58124513" y3="-0.62790384" z3="9.72053569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.92390033" y3="0.75993294" z3="9.05153832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.54042953" y3="0.55252999" z3="9.94490532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.30252151" y3="1.63942013" z3="9.30783458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.8391829" y3="1.11449968" z3="7.88083333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.26238936" y3="1.43698726" z3="6.995916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52460467" y3="1.93678511" z3="8.14631653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.45542356" y3="0.24712238" z3="7.58101996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.3018465" y3="-3.00253635" z3="6.78576313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.59515466" y3="-2.48018063" z3="7.75198247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.08778217" y3="-1.04034045" z3="6.50442554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.85616409" y3="-0.22960565" z3="5.8039482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.39151494" y3="3.236608" z3="8.21375874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.07114507" y3="3.55908222" z3="9.02303752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24415189" y3="4.09293006" z3="7.53425887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.41429142" y3="2.99999771" z3="8.67368944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.94895505" y3="2.02600702" z3="7.46887564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.89963317" y3="2.29673592" z3="6.97281968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.25033473" y3="1.74636008" z3="6.66162587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18074836" y3="0.83685744" z3="8.39520842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.94513437" y3="1.10824095" z3="9.15007039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.27716633" y3="0.59151451" z3="8.97874407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.71333449" y3="-0.42748532" z3="7.75882244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.86341525" y3="-1.44885456" z3="8.50184453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45055091" y3="-0.24961417" z3="6.94463578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8898,-2.237,1.5449;-5.0876,-1.2128,1.9058;-5.4637,-2.3686,.6124;-3.8168,-2.3018,1.2907;-5.2756,-3.2949,2.5814;-5.1628,-4.2962,2.1318;-6.3442,-3.1962,2.8347;-4.4477,-3.2561,3.8682;-3.3757,-3.4135,3.6231;-4.741,-4.0935,4.5169;-4.6016,-1.9541,4.6659;-5.6804,-1.775,4.8404;-4.1978,-1.0931,4.0985;-3.9328,-2.0357,6.0121;-2.0384,-1.3373,7.5575;-1.5638,-2.3116,7.336;-2.5159,-1.4717,8.5461;-.9634,-.252,7.6335;-1.4434,.74,7.7274;-.4081,-.2281,6.6776;.0044,-.4388,8.8021;.6128,-1.348,8.636;-.5812,-.6279,9.7205;.9239,.7599,9.0515;1.5404,.5525,9.9449;.3025,1.6394,9.3078;1.8392,1.1145,7.8808;1.2624,1.437,6.9959;2.5246,1.9368,8.1463;2.4554,.2471,7.581;-4.3018,-3.0025,6.7858;-4.5952,-2.4802,7.752;-3.0878,-1.0403,6.5044;-2.8562,-.2296,5.8039;-3.3915,3.2366,8.2138;-4.0711,3.5591,9.023;-3.2442,4.0929,7.5343;-2.4143,3,8.6737;-3.949,2.026,7.4689;-4.8996,2.2967,6.9728;-3.2503,1.7464,6.6616;-4.1807,.8369,8.3952;-4.9451,1.1082,9.1501;-3.2772,.5915,8.9787;-4.7133,-.4275,7.7588;-4.8634,-1.4489,8.5018;-5.4506,-.2496,6.9446;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262759504726</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.009313735534 0.001467593893 0.027614869699 0.008422133567</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119335512 -0.004865699 0.000055726 0.000238563 0.000293405 0.000572912 0.000728400 0.000998881 0.001740338 0.001803071 0.002379259 0.002815582 0.003251938 0.004268773 0.004979106 0.005779427 0.006067268 0.007024236 0.009006335 0.010726846 0.012053110 0.012646572 0.013629427 0.014837047 0.017475465 0.019654427 0.022159547 0.023568355 0.027415606 0.029507366 0.029957777 0.033357339 0.038803381 0.039743067 0.041847125 0.043699108 0.043878534 0.047099712 0.047603859 0.048132794 0.050768191 0.052787209 0.053146482 0.055647586 0.057086605 0.058211512 0.060401453 0.061226616 0.065803626 0.066628616 0.069128210 0.073603042 0.073804734 0.076647577 0.077518763 0.078067654 0.080944114 0.081450279 0.087068042 0.090195111 0.093134432 0.097108237 0.104516293 0.106625792 0.109636075 0.110836907 0.113100544 0.114419091 0.116131304 0.117597790 0.129646032 0.134548108 0.140357192 0.143269306 0.144143909 0.149213974 0.151879582 0.154798112 0.160264120 0.162529388 0.172358291 0.179635467 0.187790451 0.190214517 0.194716905 0.204160171 0.207440927 0.220302683 0.227356932 0.238053867 0.254262553 0.280472299 0.297437561 0.315747532 0.356514896 0.380216483 0.392213304 0.432674716 0.480516151 0.543476255 0.553587541 0.602529928 0.608092378 0.615085030 0.659371849 0.720445096 0.758619090 0.768429658 0.769999712 0.772857145 0.774083880 0.779930513 0.792266311 0.795211784 0.801365855 0.802415844 0.826150754 0.830360332 0.839255420 0.841785194 0.847341016 0.853151271 0.854797958 0.881479748 0.901389103 0.902411194 0.904901518 0.912102204 0.919899239 0.926072175 0.933710945 0.966350899 1.069955504 1.102762943 1.286751874</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.8887594" y3="-2.23964904" z3="1.5426464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.07757234" y3="-1.21343068" z3="1.90775922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.46622319" y3="-2.36675229" z3="0.609758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.81450109" y3="-2.31310042" z3="1.28777273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.27640444" y3="-3.2952024" z3="2.57455778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.17046741" y3="-4.29765345" z3="2.12434015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.35042625" y3="-3.18327112" z3="2.83009889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.45017267" y3="-3.25858422" z3="3.86170291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.38583547" y3="-3.41072552" z3="3.62395933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.75839712" y3="-4.09338763" z3="4.52071786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.59994046" y3="-1.95660648" z3="4.65986539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.67927718" y3="-1.77360516" z3="4.84059935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.21199531" y3="-1.09636165" z3="4.10388999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93079862" y3="-2.03874054" z3="6.00765801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.03479621" y3="-1.33892184" z3="7.5526996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.55857268" y3="-2.31226315" z3="7.3300705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.51109952" y3="-1.47482335" z3="8.54160767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96168843" y3="-0.25092979" z3="7.62854164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44411219" y3="0.74102551" z3="7.70990797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39829733" y3="-0.23415365" z3="6.67687355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00345915" y3="-0.42431736" z3="8.80806374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.6097139" y3="-1.33460813" z3="8.65593289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.59915112" y3="-0.6056959" z3="9.72303291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91408181" y3="0.77703828" z3="9.05355546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.52384298" y3="0.5776534" z3="9.95341602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.29185553" y3="1.65986689" z3="9.29554963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.8358547" y3="1.11376629" z3="7.8852003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.26952238" y3="1.43643562" z3="6.99448114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52794766" y3="1.92849209" z3="8.1461467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.43990785" y3="0.23882665" z3="7.5983174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29940047" y3="-3.00526539" z3="6.78171761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.59138711" y3="-2.48349676" z3="7.74957646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.08622045" y3="-1.0429318" z3="6.50068866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.85573623" y3="-0.23126291" z3="5.80084508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.37713544" y3="3.22880094" z3="8.21616539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.0435302" y3="3.54926329" z3="9.0372053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.2372793" y3="4.08827588" z3="7.53890888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.39377998" y3="2.98654561" z3="8.66022864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.94971457" y3="2.02370086" z3="7.47337224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.90541447" y3="2.3010531" z3="6.99039038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.26271019" y3="1.74391747" z3="6.65613348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17540248" y3="0.83178774" z3="8.39789025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.93585523" y3="1.1003498" z3="9.15773597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.26847571" y3="0.58598248" z3="8.97606313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.70960072" y3="-0.43130217" z3="7.76022569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.85815709" y3="-1.45421026" z3="8.50165724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4484636" y3="-0.25219156" z3="6.94782431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8888,-2.2396,1.5426;-5.0776,-1.2134,1.9078;-5.4662,-2.3668,.6098;-3.8145,-2.3131,1.2878;-5.2764,-3.2952,2.5746;-5.1705,-4.2977,2.1243;-6.3504,-3.1833,2.8301;-4.4502,-3.2586,3.8617;-3.3858,-3.4107,3.624;-4.7584,-4.0934,4.5207;-4.5999,-1.9566,4.6599;-5.6793,-1.7736,4.8406;-4.212,-1.0964,4.1039;-3.9308,-2.0387,6.0077;-2.0348,-1.3389,7.5527;-1.5586,-2.3123,7.3301;-2.5111,-1.4748,8.5416;-.9617,-.2509,7.6285;-1.4441,.741,7.7099;-.3983,-.2342,6.6769;-.0035,-.4243,8.8081;.6097,-1.3346,8.6559;-.5992,-.6057,9.723;.9141,.777,9.0536;1.5238,.5777,9.9534;.2919,1.6599,9.2955;1.8359,1.1138,7.8852;1.2695,1.4364,6.9945;2.5279,1.9285,8.1461;2.4399,.2388,7.5983;-4.2994,-3.0053,6.7817;-4.5914,-2.4835,7.7496;-3.0862,-1.0429,6.5007;-2.8557,-.2313,5.8008;-3.3771,3.2288,8.2162;-4.0435,3.5493,9.0372;-3.2373,4.0883,7.5389;-2.3938,2.9865,8.6602;-3.9497,2.0237,7.4734;-4.9054,2.3011,6.9904;-3.2627,1.7439,6.6561;-4.1754,.8318,8.3979;-4.9359,1.1003,9.1577;-3.2685,.586,8.9761;-4.7096,-.4313,7.7602;-4.8582,-1.4542,8.5017;-5.4485,-.2522,6.9478;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262682741033</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.014130016671 0.001816574447 0.024955167444 0.008420906577</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119335768 -0.006783454 0.000043097 0.000236828 0.000302776 0.000576405 0.000740687 0.001003796 0.001746083 0.002150681 0.002382148 0.002825796 0.003264640 0.004439226 0.004991529 0.005868073 0.006071889 0.007097444 0.009101259 0.010727785 0.012355304 0.012648069 0.013672557 0.014936318 0.018274360 0.019685883 0.022191811 0.023603420 0.027414251 0.029508468 0.030058506 0.033395544 0.038890182 0.039797167 0.041848369 0.043712651 0.044012673 0.047099099 0.047690948 0.048158509 0.050772438 0.052787452 0.053145985 0.055875046 0.057106583 0.058384528 0.060417074 0.061205405 0.065802675 0.066626789 0.069201078 0.073601301 0.073824034 0.076726728 0.077518883 0.078130800 0.080958318 0.081497471 0.087075192 0.090251839 0.093139307 0.097188140 0.104515746 0.106747953 0.109742076 0.110863028 0.113100389 0.114431228 0.116130793 0.117597611 0.129670891 0.135155767 0.140358446 0.143354556 0.144619135 0.150286649 0.154402918 0.154805297 0.160309341 0.163792638 0.172764011 0.179753558 0.187943968 0.192259839 0.195052297 0.204569577 0.207662968 0.220290609 0.228219635 0.238376728 0.254281909 0.280635615 0.297601194 0.316750702 0.356516161 0.380283354 0.392214118 0.433028598 0.481854369 0.543540124 0.553588765 0.602596547 0.608093331 0.615096418 0.659370773 0.720459828 0.758669987 0.768429281 0.770000045 0.772861492 0.774101086 0.779932844 0.792278850 0.797479641 0.801394320 0.802511163 0.826152976 0.831169000 0.839328441 0.842465258 0.848058342 0.853557333 0.865500189 0.881635137 0.901397384 0.902409325 0.906083593 0.912437027 0.919919476 0.926073381 0.933726304 0.967057981 1.069986753 1.102852832 1.286773220</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.88566051" y3="-2.23695998" z3="1.54034633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.07431391" y3="-1.21462458" z3="1.90547845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.46003895" y3="-2.36449434" z3="0.60740662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.81434775" y3="-2.31030869" z3="1.28679987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.28080772" y3="-3.28865457" z3="2.57528947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.18171434" y3="-4.2964895" z3="2.1252878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.351228" y3="-3.17579399" z3="2.82485118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.45973602" y3="-3.25731412" z3="3.86608522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.38765441" y3="-3.42349772" z3="3.62566429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.76303883" y3="-4.09327312" z3="4.51236459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.60781349" y3="-1.95617415" z3="4.66334436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.68395686" y3="-1.77461259" z3="4.84076211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.20250074" y3="-1.09600367" z3="4.09483758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93357602" y3="-2.04001408" z3="6.00727032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.03316623" y3="-1.34022124" z3="7.5479087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.55516396" y3="-2.31240558" z3="7.32430873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50765581" y3="-1.47767229" z3="8.53731164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96209018" y3="-0.25044103" z3="7.62408302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44515891" y3="0.74171618" z3="7.693716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39051543" y3="-0.23989502" z3="6.6771662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.01470806" y3="-0.41400499" z3="8.81276651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.59608865" y3="-1.32694991" z3="8.67752151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.61612797" y3="-0.58104391" z3="9.7252085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90194102" y3="0.78764155" z3="9.04951228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.50404567" y3="0.60260857" z3="9.95854782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.27837288" y3="1.67537712" z3="9.2731424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83935132" y3="1.10975679" z3="7.88638642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.28129214" y3="1.41867813" z3="6.98429665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52460648" y3="1.93857238" z3="8.15447189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.46106831" y3="0.23193005" z3="7.61431436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29904249" y3="-3.00821116" z3="6.78063834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.58783473" y3="-2.48740343" z3="7.74992674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.08644946" y3="-1.04499283" z3="6.49788729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.85782304" y3="-0.23297769" z3="5.79784521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.36602594" y3="3.22164404" z3="8.21774234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.01956705" y3="3.53972983" z3="9.04976223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.23391454" y3="4.0839441" z3="7.54253396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.37707064" y3="2.97533712" z3="8.64635276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.95218612" y3="2.02137573" z3="7.4780477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.91274118" y3="2.30366835" z3="7.00815461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.27663186" y3="1.74214807" z3="6.65115112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17063534" y3="0.82679434" z3="8.40095101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.92675573" y3="1.09208847" z3="9.16620825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.25981635" y3="0.58075105" z3="8.97292573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.70667034" y3="-0.43526622" z3="7.76290776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.85242556" y3="-1.45934444" z3="8.50319571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44768601" y3="-0.25537975" z3="6.9526703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8857,-2.237,1.5403;-5.0743,-1.2146,1.9055;-5.46,-2.3645,.6074;-3.8143,-2.3103,1.2868;-5.2808,-3.2887,2.5753;-5.1817,-4.2965,2.1253;-6.3512,-3.1758,2.8249;-4.4597,-3.2573,3.8661;-3.3877,-3.4235,3.6257;-4.763,-4.0933,4.5124;-4.6078,-1.9562,4.6633;-5.684,-1.7746,4.8408;-4.2025,-1.096,4.0948;-3.9336,-2.04,6.0073;-2.0332,-1.3402,7.5479;-1.5552,-2.3124,7.3243;-2.5077,-1.4777,8.5373;-.9621,-.2504,7.6241;-1.4452,.7417,7.6937;-.3905,-.2399,6.6772;-.0147,-.414,8.8128;.5961,-1.3269,8.6775;-.6161,-.581,9.7252;.9019,.7876,9.0495;1.504,.6026,9.9585;.2784,1.6754,9.2731;1.8394,1.1098,7.8864;1.2813,1.4187,6.9843;2.5246,1.9386,8.1545;2.4611,.2319,7.6143;-4.299,-3.0082,6.7806;-4.5878,-2.4874,7.7499;-3.0864,-1.045,6.4979;-2.8578,-.233,5.7978;-3.366,3.2216,8.2177;-4.0196,3.5397,9.0498;-3.2339,4.0839,7.5425;-2.3771,2.9753,8.6464;-3.9522,2.0214,7.478;-4.9127,2.3037,7.0082;-3.2766,1.7421,6.6512;-4.1706,.8268,8.401;-4.9268,1.0921,9.1662;-3.2598,.5808,8.9729;-4.7067,-.4353,7.7629;-4.8524,-1.4593,8.5032;-5.4477,-.2554,6.9527;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262648515665</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.011851279816 0.001827332073 0.025165610830 0.008420598744</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119335546 -0.005800853 0.000032673 0.000231118 0.000279495 0.000576310 0.000753363 0.001003347 0.001747092 0.002167537 0.002397032 0.002857791 0.003274721 0.004516467 0.004990217 0.005875849 0.006072771 0.007142104 0.009115394 0.010735034 0.012402342 0.012654972 0.013673764 0.014933748 0.018596318 0.019722646 0.022222486 0.023676499 0.027419620 0.029508422 0.030134225 0.033396179 0.038946434 0.039875981 0.041848437 0.043737838 0.044602764 0.047128424 0.048073500 0.048573085 0.050771044 0.052787306 0.053145174 0.055866435 0.057341636 0.058373727 0.060527140 0.061322202 0.065802211 0.066626287 0.069334408 0.073764375 0.073831565 0.076864289 0.077521292 0.078285823 0.080955902 0.081567792 0.087101567 0.090262956 0.093143466 0.097209089 0.104531686 0.106733986 0.109769741 0.110936468 0.113130983 0.114434110 0.116130660 0.117597441 0.129683409 0.135709380 0.140365368 0.143419213 0.144715526 0.150421751 0.154796973 0.155524963 0.160437732 0.165521247 0.173429105 0.180057485 0.187981660 0.193392827 0.196220115 0.205572060 0.208288135 0.220346915 0.228552188 0.239852806 0.254361569 0.280706476 0.298090479 0.317966784 0.356520785 0.380388028 0.392278357 0.433626812 0.484693824 0.543738892 0.553614659 0.603370317 0.608094331 0.615414446 0.659405590 0.720455889 0.758667603 0.768438678 0.770007920 0.772870184 0.774520069 0.779933547 0.792287451 0.799431142 0.801418859 0.804050209 0.826156802 0.831298174 0.839567492 0.842767352 0.848326149 0.853685022 0.875955042 0.881698915 0.901397600 0.902591995 0.908979968 0.912788076 0.919930466 0.926076841 0.933757242 0.968060591 1.069993029 1.102932832 1.286798838</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.88271442" y3="-2.23580724" z3="1.5396847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.06409315" y3="-1.20439975" z3="1.89903379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.4516376" y3="-2.35919559" z3="0.60389171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.80759219" y3="-2.3188387" z3="1.29017555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.28665337" y3="-3.28887577" z3="2.57185863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.1817779" y3="-4.2859309" z3="2.12193011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.3582174" y3="-3.17141821" z3="2.821676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.46273202" y3="-3.26136621" z3="3.86207552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.39662234" y3="-3.42321776" z3="3.62763806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.77722146" y3="-4.09638828" z3="4.51474863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.60499409" y3="-1.95747284" z3="4.66085096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.68470871" y3="-1.76857884" z3="4.84306398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.21063448" y3="-1.09874873" z3="4.10015401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93258708" y3="-2.04210132" z3="6.00584951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.03103567" y3="-1.34134586" z3="7.5438881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.55264906" y3="-2.31266213" z3="7.31846598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50375229" y3="-1.48069855" z3="8.53391824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9619415" y3="-0.24970352" z3="7.61776896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44763043" y3="0.74235214" z3="7.6752894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38461523" y3="-0.24657909" z3="6.67509099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.02301186" y3="-0.40084993" z3="8.81447614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.58546915" y3="-1.31781928" z3="8.69501134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.63397089" y3="-0.55707724" z3="9.72404556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.89565629" y3="0.80347292" z3="9.0469913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.48463925" y3="0.62738143" z3="9.96602408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.27042373" y3="1.69503927" z3="9.25149493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.84823971" y3="1.10760063" z3="7.89086546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.30067296" y3="1.4042525" z3="6.97829835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.53618528" y3="1.92813733" z3="8.14422048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.45966894" y3="0.22348194" z3="7.63947997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29762842" y3="-3.01079397" z3="6.77867434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.58446119" y3="-2.49187649" z3="7.74997075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.0870888" y3="-1.0461939" z3="6.49683151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.86067022" y3="-0.2336489" z3="5.79669205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.35940752" y3="3.21503382" z3="8.21878248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.00079669" y3="3.5303218" z3="9.06118368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.23570007" y3="4.07979435" z3="7.54517758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.36479164" y3="2.96578346" z3="8.63241631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.95699643" y3="2.01835291" z3="7.48283425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.92254471" y3="2.30391949" z3="7.02561109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.29222362" y3="1.74044049" z3="6.64690943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.16678066" y3="0.82144107" z3="8.40474827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.91794032" y3="1.08337646" z3="9.17597572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.25141655" y3="0.57565326" z3="8.96958497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.70419172" y3="-0.4400106" z3="7.76671627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.84705076" y3="-1.46521226" z3="8.50618854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44795686" y3="-0.25968612" z3="6.95909418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8827,-2.2358,1.5397;-5.0641,-1.2044,1.899;-5.4516,-2.3592,.6039;-3.8076,-2.3188,1.2902;-5.2867,-3.2889,2.5719;-5.1818,-4.2859,2.1219;-6.3582,-3.1714,2.8217;-4.4627,-3.2614,3.8621;-3.3966,-3.4232,3.6276;-4.7772,-4.0964,4.5147;-4.605,-1.9575,4.6609;-5.6847,-1.7686,4.8431;-4.2106,-1.0987,4.1002;-3.9326,-2.0421,6.0058;-2.031,-1.3413,7.5439;-1.5526,-2.3127,7.3185;-2.5038,-1.4807,8.5339;-.9619,-.2497,7.6178;-1.4476,.7424,7.6753;-.3846,-.2466,6.6751;-.023,-.4008,8.8145;.5855,-1.3178,8.695;-.634,-.5571,9.724;.8957,.8035,9.047;1.4846,.6274,9.966;.2704,1.695,9.2515;1.8482,1.1076,7.8909;1.3007,1.4043,6.9783;2.5362,1.9281,8.1442;2.4597,.2235,7.6395;-4.2976,-3.0108,6.7787;-4.5845,-2.4919,7.75;-3.0871,-1.0462,6.4968;-2.8607,-.2336,5.7967;-3.3594,3.215,8.2188;-4.0008,3.5303,9.0612;-3.2357,4.0798,7.5452;-2.3648,2.9658,8.6324;-3.957,2.0184,7.4828;-4.9225,2.3039,7.0256;-3.2922,1.7404,6.6469;-4.1668,.8214,8.4047;-4.9179,1.0834,9.176;-3.2514,.5757,8.9696;-4.7042,-.44,7.7667;-4.8471,-1.4652,8.5062;-5.448,-.2597,6.9591;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262652770499</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008705463599 0.001604415976 0.031733712087 0.008421799799</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119335536 -0.005240822 0.000037597 0.000221943 0.000296234 0.000576298 0.000774092 0.001003448 0.001754631 0.002259541 0.002399414 0.002852660 0.003273316 0.004510295 0.004997590 0.005897248 0.006097717 0.007181173 0.009138873 0.010763258 0.012406934 0.012659614 0.013729346 0.014980927 0.018578414 0.019719576 0.022220431 0.023685467 0.027422473 0.029508349 0.030143769 0.033399543 0.038956715 0.039903481 0.041848548 0.043744918 0.044983002 0.047205585 0.048086984 0.049952341 0.050774751 0.052790883 0.053160910 0.056019160 0.057637742 0.058391534 0.060710935 0.061804731 0.065797859 0.066628897 0.069303955 0.073811221 0.073869681 0.076874514 0.077523061 0.078278057 0.080953753 0.081596218 0.087214041 0.090638853 0.093142825 0.097216022 0.104566359 0.106991974 0.109843959 0.111046274 0.113185705 0.114452750 0.116131712 0.117597534 0.129692496 0.135909215 0.140388210 0.143483754 0.144782605 0.150462978 0.154797858 0.155743275 0.160467407 0.166270518 0.173983285 0.180940790 0.188012393 0.193545466 0.197164135 0.205690840 0.208450365 0.220438663 0.229191171 0.240570243 0.254420777 0.280829443 0.298162050 0.318282364 0.356719167 0.380389437 0.392276790 0.433738810 0.486477459 0.544322530 0.553620578 0.604379502 0.608095636 0.616195366 0.659623980 0.720457973 0.758695643 0.768447047 0.770036362 0.772993571 0.775203979 0.779933327 0.792290421 0.800485584 0.801419005 0.804766937 0.826156162 0.833590942 0.840267439 0.843218495 0.848460045 0.853798031 0.881432588 0.882780840 0.901496922 0.902869893 0.910827474 0.913886598 0.919930761 0.926110168 0.933796486 0.968827744 1.069998122 1.102988774 1.286809676</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.87437023" y3="-2.23098034" z3="1.53698427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.06001344" y3="-1.20934912" z3="1.90112616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.44934592" y3="-2.35309839" z3="0.60061264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.80167765" y3="-2.3122382" z3="1.29009805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.28306643" y3="-3.28101509" z3="2.56929826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.19395503" y3="-4.29572917" z3="2.11939236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.35544314" y3="-3.15941946" z3="2.81657817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.4667574" y3="-3.25502436" z3="3.86223415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.39750305" y3="-3.41846772" z3="3.62410175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.77158321" y3="-4.09121676" z3="4.50743595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61463634" y3="-1.95921561" z3="4.66495084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.68962965" y3="-1.78121141" z3="4.84756117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.21971817" y3="-1.09758304" z3="4.10188895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93473159" y3="-2.04439407" z3="6.00677745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02886455" y3="-1.341451" z3="7.54006566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.54819472" y3="-2.31158695" z3="7.31309102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49960795" y3="-1.48278069" z3="8.5308281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96206504" y3="-0.2463675" z3="7.61322787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45039069" y3="0.74534856" z3="7.65752369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37618818" y3="-0.25134893" z3="6.67478599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.03233079" y3="-0.38422255" z3="8.82032194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.57454944" y3="-1.30538821" z3="8.71710335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.64986621" y3="-0.52534353" z3="9.72703608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.89163654" y3="0.81518208" z3="9.04257602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.47084743" y3="0.64625845" z3="9.96834427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.2756832" y3="1.71467414" z3="9.22858668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.85421753" y3="1.09333439" z3="7.89077093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.31959627" y3="1.3855853" z3="6.97037273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.54635725" y3="1.91550953" z3="8.14358545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.46110254" y3="0.20047343" z3="7.65892019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29522044" y3="-3.01420975" z3="6.78015094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.58016862" y3="-2.49551341" z3="7.7526453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.08775435" y3="-1.04822213" z3="6.4953306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.86442766" y3="-0.23446913" z3="5.79551241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.35694698" y3="3.21035426" z3="8.218657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.98843845" y3="3.52346308" z3="9.06935106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24106076" y3="4.0771675" z3="7.54622362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.35759899" y3="2.95954877" z3="8.62003435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.96355639" y3="2.01564401" z3="7.48613833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.93394662" y3="2.30333332" z3="7.03987576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.30803972" y3="1.73871194" z3="6.64238459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.16449314" y3="0.81678421" z3="8.4076134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.91111551" y3="1.07569049" z3="9.18418063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.24491024" y3="0.57242107" z3="8.96607015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.7027949" y3="-0.44472328" z3="7.77049883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.84213965" y3="-1.47073677" z3="8.50954703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4489224" y3="-0.26484068" z3="6.96495767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8744,-2.231,1.537;-5.06,-1.2093,1.9011;-5.4493,-2.3531,.6006;-3.8017,-2.3122,1.2901;-5.2831,-3.281,2.5693;-5.194,-4.2957,2.1194;-6.3554,-3.1594,2.8166;-4.4668,-3.255,3.8622;-3.3975,-3.4185,3.6241;-4.7716,-4.0912,4.5074;-4.6146,-1.9592,4.665;-5.6896,-1.7812,4.8476;-4.2197,-1.0976,4.1019;-3.9347,-2.0444,6.0068;-2.0289,-1.3415,7.5401;-1.5482,-2.3116,7.3131;-2.4996,-1.4828,8.5308;-.9621,-.2464,7.6132;-1.4504,.7453,7.6575;-.3762,-.2513,6.6748;-.0323,-.3842,8.8203;.5745,-1.3054,8.7171;-.6499,-.5253,9.727;.8916,.8152,9.0426;1.4708,.6463,9.9683;.2757,1.7147,9.2286;1.8542,1.0933,7.8908;1.3196,1.3856,6.9704;2.5464,1.9155,8.1436;2.4611,.2005,7.6589;-4.2952,-3.0142,6.7802;-4.5802,-2.4955,7.7526;-3.0878,-1.0482,6.4953;-2.8644,-.2345,5.7955;-3.3569,3.2104,8.2187;-3.9884,3.5235,9.0694;-3.2411,4.0772,7.5462;-2.3576,2.9595,8.62;-3.9636,2.0156,7.4861;-4.9339,2.3033,7.0399;-3.308,1.7387,6.6424;-4.1645,.8168,8.4076;-4.9111,1.0757,9.1842;-3.2449,.5724,8.9661;-4.7028,-.4447,7.7705;-4.8421,-1.4707,8.5095;-5.4489,-.2648,6.965;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262607470991</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007576540989 0.001741647314 0.032855488853 0.008421880196</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119335358 -0.006767573 0.000044735 0.000221167 0.000349688 0.000594325 0.000773624 0.001012723 0.001752439 0.002339857 0.002488410 0.002853390 0.003287476 0.004592657 0.005002671 0.005986322 0.006325693 0.007190997 0.009266776 0.011099530 0.012406388 0.012668799 0.013929485 0.015089071 0.018760254 0.019724202 0.022378274 0.023690773 0.027423613 0.029508694 0.030161639 0.033397918 0.038955855 0.039900846 0.041854159 0.043761171 0.045109022 0.047411862 0.048117252 0.050767350 0.051259060 0.052794838 0.053195461 0.056413131 0.057789150 0.058387617 0.060817378 0.062786306 0.065791120 0.066628511 0.069295875 0.073858238 0.073883401 0.076873403 0.077525423 0.078279139 0.081026883 0.081600468 0.087421917 0.091441787 0.093159732 0.097253162 0.104579265 0.107479902 0.110444401 0.111540669 0.113396771 0.114459658 0.116131645 0.117598793 0.129700514 0.135906318 0.140409624 0.143510686 0.144787038 0.150476821 0.154798840 0.155994432 0.160470966 0.166603160 0.174123906 0.182685230 0.188034775 0.193544035 0.197726584 0.205766316 0.208443454 0.220885619 0.229363362 0.241098816 0.254476614 0.280902282 0.298261526 0.318296986 0.357606680 0.380874530 0.392312899 0.433745294 0.487102820 0.545044068 0.553635913 0.605557902 0.608153184 0.618176189 0.660538162 0.720475209 0.758834029 0.768448089 0.770109774 0.773060803 0.776603026 0.779932924 0.792289030 0.801377389 0.801751081 0.805013899 0.826155645 0.836709461 0.841608147 0.844679184 0.848608179 0.853821094 0.881702501 0.886285142 0.901521253 0.902878261 0.911460649 0.915864094 0.919992272 0.926121679 0.933796144 0.969161199 1.070084238 1.103016971 1.286817447</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.87793115" y3="-2.22785804" z3="1.54033904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.05805707" y3="-1.1974986" z3="1.90560319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.44142311" y3="-2.34779183" z3="0.60185115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.80295521" y3="-2.30865211" z3="1.29445866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.28320094" y3="-3.28245937" z3="2.56648336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.17492037" y3="-4.27419564" z3="2.11351625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.35515266" y3="-3.16419046" z3="2.81170511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.46481874" y3="-3.25824176" z3="3.86064042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.39597053" y3="-3.41963087" z3="3.62655218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.78087329" y3="-4.09679044" z3="4.51012002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61333725" y3="-1.95778858" z3="4.66485724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.69269326" y3="-1.77742118" z3="4.85074141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.21985674" y3="-1.09462692" z3="4.10293622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93492813" y3="-2.04472328" z3="6.00672283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02792657" y3="-1.339674" z3="7.53840779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.54570902" y3="-2.30864563" z3="7.30991876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49674988" y3="-1.48285643" z3="8.52973474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96268324" y3="-0.24304455" z3="7.61060752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45053777" y3="0.74842905" z3="7.64638178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.3724297" y3="-0.25258974" z3="6.67558711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.0403183" y3="-0.37385325" z3="8.8226121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.55868909" y3="-1.30037282" z3="8.73493778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.66296418" y3="-0.49739537" z3="9.72827272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.890262" y3="0.82234481" z3="9.03443391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.46115567" y3="0.66590928" z3="9.96880042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.27522928" y3="1.72963033" z3="9.20039402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.86758175" y3="1.07701438" z3="7.88817616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.34242241" y3="1.35272981" z3="6.95515571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.55827876" y3="1.90344905" z3="8.13789484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.48019917" y3="0.17796026" z3="7.67696674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29385828" y3="-3.01615169" z3="6.77893759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.5772086" y3="-2.49958113" z3="7.75352677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.08905805" y3="-1.0477893" z3="6.49553548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.86837191" y3="-0.23337837" z3="5.79577244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.361804" y3="3.20792392" z3="8.21827314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.98712024" y3="3.51904425" z3="9.07382505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25208209" y3="4.07559122" z3="7.54605411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.35949734" y3="2.95844648" z3="8.61180379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.9720557" y3="2.01327125" z3="7.48951672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.94555806" y3="2.29974674" z3="7.05048411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.32255346" y3="1.73793824" z3="6.64097337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.16496844" y3="0.81308216" z3="8.41100894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.90822952" y3="1.06891078" z3="9.19175233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.24178138" y3="0.57076149" z3="8.96433444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.70259374" y3="-0.449046" z3="7.77453058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83776524" y3="-1.47628698" z3="8.51294379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45135901" y3="-0.27031188" z3="6.97127005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8779,-2.2279,1.5403;-5.0581,-1.1975,1.9056;-5.4414,-2.3478,.6019;-3.803,-2.3087,1.2945;-5.2832,-3.2825,2.5665;-5.1749,-4.2742,2.1135;-6.3552,-3.1642,2.8117;-4.4648,-3.2582,3.8606;-3.396,-3.4196,3.6266;-4.7809,-4.0968,4.5101;-4.6133,-1.9578,4.6649;-5.6927,-1.7774,4.8507;-4.2199,-1.0946,4.1029;-3.9349,-2.0447,6.0067;-2.0279,-1.3397,7.5384;-1.5457,-2.3086,7.3099;-2.4967,-1.4829,8.5297;-.9627,-.243,7.6106;-1.4505,.7484,7.6464;-.3724,-.2526,6.6756;-.0403,-.3739,8.8226;.5587,-1.3004,8.7349;-.663,-.4974,9.7283;.8903,.8223,9.0344;1.4612,.6659,9.9688;.2752,1.7296,9.2004;1.8676,1.077,7.8882;1.3424,1.3527,6.9552;2.5583,1.9034,8.1379;2.4802,.178,7.677;-4.2939,-3.0162,6.7789;-4.5772,-2.4996,7.7535;-3.0891,-1.0478,6.4955;-2.8684,-.2334,5.7958;-3.3618,3.2079,8.2183;-3.9871,3.519,9.0738;-3.2521,4.0756,7.5461;-2.3595,2.9584,8.6118;-3.9721,2.0133,7.4895;-4.9456,2.2997,7.0505;-3.3226,1.7379,6.641;-4.165,.8131,8.411;-4.9082,1.0689,9.1918;-3.2418,.5708,8.9643;-4.7026,-.449,7.7745;-4.8378,-1.4763,8.5129;-5.4514,-.2703,6.9713;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262595834384</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007632923176 0.001780659141 0.029094041324 0.008422311434</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119335040 -0.005689252 0.000082476 0.000229005 0.000310140 0.000588940 0.000790939 0.001011500 0.001759693 0.002339593 0.002496611 0.002857653 0.003319439 0.004714109 0.005002891 0.006033185 0.006513128 0.007203096 0.009313628 0.011396584 0.012405398 0.012664692 0.014084315 0.015133498 0.018809408 0.019725197 0.022491529 0.023713164 0.027434695 0.029509163 0.030207525 0.033402253 0.038959446 0.039912141 0.041865849 0.043783287 0.045105729 0.047577719 0.048367595 0.050779499 0.051915327 0.052794350 0.053188749 0.056842103 0.057818955 0.058503602 0.060844430 0.063719897 0.065786177 0.066630760 0.069295207 0.073862368 0.074279879 0.076875498 0.077532516 0.078281818 0.081406516 0.081602343 0.087658143 0.091886485 0.093199555 0.097254379 0.104580037 0.107607263 0.110778396 0.112506448 0.113657190 0.115452181 0.116131898 0.117600192 0.129704191 0.135932105 0.140435244 0.143525078 0.144771142 0.150486341 0.154799223 0.156349217 0.160488091 0.166680100 0.174120181 0.184712317 0.188085382 0.193592980 0.197982847 0.206441890 0.208740222 0.221383732 0.229968866 0.241088524 0.254516977 0.280989787 0.298256799 0.318297833 0.358878861 0.381855842 0.392513456 0.433767325 0.487087089 0.546314377 0.553636352 0.605841063 0.608336927 0.620510457 0.662552509 0.720734731 0.758849781 0.768458450 0.770150066 0.773133583 0.777444307 0.779939107 0.792304007 0.801411256 0.804663159 0.805187869 0.826160954 0.838429079 0.842241997 0.846933878 0.850787518 0.853830721 0.881774689 0.889396274 0.901536103 0.903107683 0.911460647 0.918577859 0.920608940 0.926157452 0.933839281 0.969181767 1.070188131 1.103032307 1.286820168</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.86764226" y3="-2.21655602" z3="1.54093593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.05895288" y3="-1.19551452" z3="1.90540314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.43498344" y3="-2.33864566" z3="0.60149855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.79195779" y3="-2.29557143" z3="1.29783936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.27690397" y3="-3.27408274" z3="2.56689088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.17901264" y3="-4.28298265" z3="2.11111244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.34890623" y3="-3.16125818" z3="2.8094041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.46308164" y3="-3.25440214" z3="3.86211837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.39300225" y3="-3.41134353" z3="3.63048139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.76936687" y3="-4.0964666" z3="4.50028968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61704717" y3="-1.95965601" z3="4.66940137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.69578713" y3="-1.78601561" z3="4.85507431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.23162437" y3="-1.09305071" z3="4.11155405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93564136" y3="-2.04541384" z3="6.00979491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.0279546" y3="-1.33724087" z3="7.53872551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.54622715" y3="-2.30610903" z3="7.31092485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49452891" y3="-1.4793331" z3="8.53095147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96331948" y3="-0.24048705" z3="7.60731756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45171655" y3="0.75112288" z3="7.63794735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37159916" y3="-0.25380996" z3="6.6739077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.04434615" y3="-0.36543817" z3="8.82196633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54831747" y3="-1.2973835" z3="8.74476315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.6727261" y3="-0.47757404" z3="9.72637053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.8940555" y3="0.82856641" z3="9.02686785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.45486054" y3="0.68179219" z3="9.96923119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.28317333" y3="1.7416667" z3="9.17489036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.88543184" y3="1.05968407" z3="7.88600294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37151645" y3="1.32738188" z3="6.94554871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.58411028" y3="1.87650848" z3="8.12337513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.48382937" y3="0.15280167" z3="7.69174927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29137615" y3="-3.0180051" z3="6.78165755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.57378613" y3="-2.50284276" z3="7.75692125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.09110793" y3="-1.04686307" z3="6.49772376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.87288283" y3="-0.23140499" z3="5.79827876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.3734323" y3="3.20851971" z3="8.21704242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9958592" y3="3.5178906" z3="9.07572482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.26991759" y3="4.07613691" z3="7.54377514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.36808002" y3="2.96226582" z3="8.60580688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.98257837" y3="2.01146915" z3="7.49135613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.95885922" y3="2.29478339" z3="7.05618051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.33545594" y3="1.73794332" z3="6.64043703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.1681368" y3="0.81096557" z3="8.41383098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9096509" y3="1.06414577" z3="9.19703376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.24226359" y3="0.57191005" z3="8.96399187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.70362091" y3="-0.45280246" z3="7.77875424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83491551" y3="-1.48015078" z3="8.51750451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45452732" y3="-0.27581274" z3="6.97699381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8676,-2.2166,1.5409;-5.059,-1.1955,1.9054;-5.435,-2.3386,.6015;-3.792,-2.2956,1.2978;-5.2769,-3.2741,2.5669;-5.179,-4.283,2.1111;-6.3489,-3.1613,2.8094;-4.4631,-3.2544,3.8621;-3.393,-3.4113,3.6305;-4.7694,-4.0965,4.5003;-4.617,-1.9597,4.6694;-5.6958,-1.786,4.8551;-4.2316,-1.0931,4.1116;-3.9356,-2.0454,6.0098;-2.028,-1.3372,7.5387;-1.5462,-2.3061,7.3109;-2.4945,-1.4793,8.531;-.9633,-.2405,7.6073;-1.4517,.7511,7.6379;-.3716,-.2538,6.6739;-.0443,-.3654,8.822;.5483,-1.2974,8.7448;-.6727,-.4776,9.7264;.8941,.8286,9.0269;1.4549,.6818,9.9692;.2832,1.7417,9.1749;1.8854,1.0597,7.886;1.3715,1.3274,6.9455;2.5841,1.8765,8.1234;2.4838,.1528,7.6917;-4.2914,-3.018,6.7817;-4.5738,-2.5028,7.7569;-3.0911,-1.0469,6.4977;-2.8729,-.2314,5.7983;-3.3734,3.2085,8.217;-3.9959,3.5179,9.0757;-3.2699,4.0761,7.5438;-2.3681,2.9623,8.6058;-3.9826,2.0115,7.4914;-4.9589,2.2948,7.0562;-3.3355,1.7379,6.6404;-4.1681,.811,8.4138;-4.9097,1.0641,9.197;-3.2423,.5719,8.964;-4.7036,-.4528,7.7788;-4.8349,-1.4802,8.5175;-5.4545,-.2758,6.977;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262649025650</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006590767780 0.001453844284 0.030965616352 0.008421686342</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119334694 -0.004292467 0.000117038 0.000205619 0.000322231 0.000588844 0.000802916 0.001014520 0.001762170 0.002379469 0.002548404 0.002879381 0.003320894 0.004775519 0.005010305 0.006059064 0.006571075 0.007287682 0.009326735 0.011399602 0.012410528 0.012660692 0.014075466 0.015133554 0.018812339 0.019728391 0.022488360 0.023719389 0.027452003 0.029510528 0.030231162 0.033422469 0.038974163 0.039963763 0.041878707 0.043793600 0.045113131 0.047625388 0.048761632 0.050795545 0.051983289 0.052797562 0.053252639 0.056864704 0.058100480 0.058736971 0.060842854 0.064188060 0.065791517 0.066646073 0.069312489 0.073866067 0.074475058 0.076887306 0.077549973 0.078407020 0.081593937 0.081958018 0.087891280 0.091916488 0.093211495 0.097285836 0.104599453 0.107601557 0.110790294 0.112567181 0.113644651 0.116123635 0.117574408 0.117943736 0.129706826 0.135994120 0.140485372 0.143535739 0.144772178 0.150502648 0.154800039 0.156521069 0.160631952 0.166804955 0.174211446 0.186395163 0.188150533 0.193652333 0.197977070 0.206508293 0.208935216 0.221660188 0.230029036 0.241145462 0.254524325 0.281002630 0.298291976 0.318305927 0.359324477 0.382094299 0.392528237 0.433789633 0.487207670 0.547203200 0.553638428 0.605847969 0.608481302 0.621726537 0.664260492 0.721149868 0.758849484 0.768488335 0.770150921 0.773162862 0.777634184 0.779941996 0.792318831 0.801486876 0.805063699 0.808405666 0.826170953 0.839294822 0.842298289 0.847010886 0.853408682 0.855124522 0.882540384 0.889775507 0.901628577 0.904416821 0.911642274 0.919080802 0.922662699 0.926159189 0.934142265 0.969348556 1.070263041 1.103040069 1.286830392</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.86559733" y3="-2.21430994" z3="1.54316503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.05694721" y3="-1.18789218" z3="1.91245063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.42902098" y3="-2.33336385" z3="0.60220754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.7913738" y3="-2.28183644" z3="1.30281778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.26882229" y3="-3.2770301" z3="2.56469731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.15579047" y3="-4.27192128" z3="2.10871976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.34601152" y3="-3.16267539" z3="2.81031632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.45607051" y3="-3.25042604" z3="3.86123874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.38465327" y3="-3.40025856" z3="3.62699191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.7604803" y3="-4.09533423" z3="4.50333508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62106892" y3="-1.96006962" z3="4.67307104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.6996482" y3="-1.79747247" z3="4.85969111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.23787928" y3="-1.08940868" z3="4.11373941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93744325" y3="-2.04495601" z3="6.01260734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02908959" y3="-1.334213" z3="7.53980813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.54662549" y3="-2.3032941" z3="7.31237416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49504616" y3="-1.47578403" z3="8.53285085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96485756" y3="-0.23589131" z3="7.60690874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45548783" y3="0.75584819" z3="7.63270139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36999536" y3="-0.25372104" z3="6.6740533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.04685691" y3="-0.35644734" z3="8.82465073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.53925281" y3="-1.29364845" z3="8.75452928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.67387117" y3="-0.45638954" z3="9.7296491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90353009" y3="0.82635659" z3="9.01795205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.46082153" y3="0.67722845" z3="9.95881249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.31059382" y3="1.7474944" z3="9.15852946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.89648994" y3="1.03616566" z3="7.87773185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38938159" y3="1.30072736" z3="6.93395735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.6004014" y3="1.85470231" z3="8.11461616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.49148431" y3="0.12183605" z3="7.69719185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28947956" y3="-3.01879868" z3="6.78485823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.57123606" y3="-2.50433003" z3="7.76091401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.09362813" y3="-1.04547443" z3="6.49982351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.87800914" y3="-0.22907264" z3="5.80077134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.39019134" y3="3.21212773" z3="8.21586064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.01494607" y3="3.52021917" z3="9.07315311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.2905701" y3="4.07931209" z3="7.54127435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.3842057" y3="2.97139582" z3="8.60609417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.9937102" y3="2.010993" z3="7.49125349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.97167104" y3="2.28953791" z3="7.05566556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.34524836" y3="1.73897196" z3="6.64038903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17376044" y3="0.81082407" z3="8.41524596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.91512321" y3="1.06252302" z3="9.19905442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.24631965" y3="0.57558857" z3="8.96442946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.7063031" y3="-0.45513481" z3="7.78211401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83361604" y3="-1.4824562" z3="8.52172772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.458784" y3="-0.28090468" z3="6.98135695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8656,-2.2143,1.5432;-5.0569,-1.1879,1.9125;-5.429,-2.3334,.6022;-3.7914,-2.2818,1.3028;-5.2688,-3.277,2.5647;-5.1558,-4.2719,2.1087;-6.346,-3.1627,2.8103;-4.4561,-3.2504,3.8612;-3.3847,-3.4003,3.627;-4.7605,-4.0953,4.5033;-4.6211,-1.9601,4.6731;-5.6996,-1.7975,4.8597;-4.2379,-1.0894,4.1137;-3.9374,-2.045,6.0126;-2.0291,-1.3342,7.5398;-1.5466,-2.3033,7.3124;-2.495,-1.4758,8.5329;-.9649,-.2359,7.6069;-1.4555,.7558,7.6327;-.37,-.2537,6.6741;-.0469,-.3564,8.8247;.5393,-1.2936,8.7545;-.6739,-.4564,9.7296;.9035,.8264,9.018;1.4608,.6772,9.9588;.3106,1.7475,9.1585;1.8965,1.0362,7.8777;1.3894,1.3007,6.934;2.6004,1.8547,8.1146;2.4915,.1218,7.6972;-4.2895,-3.0188,6.7849;-4.5712,-2.5043,7.7609;-3.0936,-1.0455,6.4998;-2.878,-.2291,5.8008;-3.3902,3.2121,8.2159;-4.0149,3.5202,9.0732;-3.2906,4.0793,7.5413;-2.3842,2.9714,8.6061;-3.9937,2.011,7.4913;-4.9717,2.2895,7.0557;-3.3452,1.739,6.6404;-4.1738,.8108,8.4152;-4.9151,1.0625,9.1991;-3.2463,.5756,8.9644;-4.7063,-.4551,7.7821;-4.8336,-1.4825,8.5217;-5.4588,-.2809,6.9814;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262679060563</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008279026113 0.001432651598 0.027995565646 0.008422049010</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119334430 -0.005173929 0.000082921 0.000211125 0.000341473 0.000643856 0.000807919 0.001019968 0.001772720 0.002387867 0.002644423 0.003082795 0.003322854 0.004780627 0.005013620 0.006067292 0.006570871 0.007374340 0.009328549 0.011482177 0.012432660 0.012665060 0.014124188 0.015174572 0.018873527 0.019727261 0.022845371 0.023739158 0.027458032 0.029511093 0.030229267 0.033454515 0.038991987 0.040038282 0.041886837 0.043792895 0.045169231 0.047622151 0.048974627 0.050816535 0.052065716 0.052803816 0.053307063 0.056866359 0.058279891 0.058951501 0.060865672 0.064377120 0.065790755 0.066659799 0.069307459 0.073869660 0.074481450 0.076917631 0.077564555 0.078491483 0.081594007 0.082205728 0.088013191 0.091923036 0.093226311 0.097314579 0.104616226 0.107632999 0.110796098 0.112592936 0.113741430 0.116124043 0.117597666 0.121309085 0.129726102 0.136007781 0.140691717 0.143595543 0.144770019 0.150625385 0.154807447 0.156510479 0.161288210 0.167010425 0.174317738 0.187801989 0.189260225 0.193683868 0.198024032 0.206542019 0.209019549 0.221643257 0.230094148 0.241234187 0.254526106 0.281131419 0.298287636 0.318328464 0.359332260 0.382109056 0.392529416 0.433853508 0.487390315 0.548042593 0.553640083 0.605943298 0.608522221 0.621896727 0.664981060 0.721386988 0.758913566 0.768508358 0.770219540 0.773279225 0.777720163 0.779953846 0.792327131 0.801725128 0.805155027 0.813372040 0.826182110 0.839950895 0.842501139 0.847096651 0.853599934 0.857843510 0.883003434 0.889773690 0.901628158 0.904731739 0.912417909 0.919152729 0.924071437 0.926159570 0.934482541 0.969685063 1.070288242 1.103062666 1.286861249</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.86689274" y3="-2.20190495" z3="1.54885791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.07206237" y3="-1.18694895" z3="1.92011477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.42754626" y3="-2.32699083" z3="0.60751121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.78656946" y3="-2.26919915" z3="1.30436316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.25898572" y3="-3.27079226" z3="2.56515608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.14314319" y3="-4.27099458" z3="2.10216213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.32818414" y3="-3.18206644" z3="2.80398915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.44697336" y3="-3.24856204" z3="3.86206427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.37517263" y3="-3.39004171" z3="3.6312919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.74885002" y3="-4.09722281" z3="4.49991317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61854667" y3="-1.95838204" z3="4.67581556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70064472" y3="-1.79900245" z3="4.8634618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.24491336" y3="-1.08410393" z3="4.12259435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93683542" y3="-2.04331463" z3="6.01585863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.03093549" y3="-1.32999346" z3="7.54420122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.54945009" y3="-2.29954071" z3="7.31720053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49644624" y3="-1.47044864" z3="8.53750908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96552111" y3="-0.23326146" z3="7.60902931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45221986" y3="0.75832368" z3="7.63993272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37667016" y3="-0.24849904" z3="6.67442371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.0442516" y3="-0.35874819" z3="8.8211123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.53351239" y3="-1.29985751" z3="8.7521735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.67051203" y3="-0.450526" z3="9.72836951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91400534" y3="0.82127821" z3="9.01042819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.46851599" y3="0.68028338" z3="9.958459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.3166692" y3="1.74804813" z3="9.14017716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.91237935" y3="1.01651123" z3="7.87117946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.40686237" y3="1.2727318" z3="6.9224051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.61943026" y3="1.83190227" z3="8.10024764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.50295352" y3="0.09798308" z3="7.69822939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28838092" y3="-3.01792795" z3="6.78729353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.57105588" y3="-2.50445924" z3="7.76354035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.09548257" y3="-1.04231062" z3="6.50379712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.88098107" y3="-0.22576923" z3="5.80464832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.40969766" y3="3.21805959" z3="8.21440726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.04143375" y3="3.52533835" z3="9.06617058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.3094331" y3="4.08361424" z3="7.5381529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.40560533" y3="2.98385275" z3="8.61202195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.00165552" y3="2.01174149" z3="7.49028271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.97756391" y3="2.28252727" z3="7.04796488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.3466133" y3="1.74184255" z3="6.64497542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18016051" y3="0.81279553" z3="8.41606632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.92280835" y3="1.0641946" z3="9.19872514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.25255873" y3="0.58040063" z3="8.96629749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.70957445" y3="-0.45531434" z3="7.78437021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83468519" y3="-1.48233849" z3="8.52481293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46279554" y3="-0.28356987" z3="6.98359285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8669,-2.2019,1.5489;-5.0721,-1.1869,1.9201;-5.4275,-2.327,.6075;-3.7866,-2.2692,1.3044;-5.259,-3.2708,2.5652;-5.1431,-4.271,2.1022;-6.3282,-3.1821,2.804;-4.447,-3.2486,3.8621;-3.3752,-3.39,3.6313;-4.7489,-4.0972,4.4999;-4.6185,-1.9584,4.6758;-5.7006,-1.799,4.8635;-4.2449,-1.0841,4.1226;-3.9368,-2.0433,6.0159;-2.0309,-1.33,7.5442;-1.5495,-2.2995,7.3172;-2.4964,-1.4704,8.5375;-.9655,-.2333,7.609;-1.4522,.7583,7.6399;-.3767,-.2485,6.6744;-.0443,-.3587,8.8211;.5335,-1.2999,8.7522;-.6705,-.4505,9.7284;.914,.8213,9.0104;1.4685,.6803,9.9585;.3167,1.748,9.1402;1.9124,1.0165,7.8712;1.4069,1.2727,6.9224;2.6194,1.8319,8.1002;2.503,.098,7.6982;-4.2884,-3.0179,6.7873;-4.5711,-2.5045,7.7635;-3.0955,-1.0423,6.5038;-2.881,-.2258,5.8046;-3.4097,3.2181,8.2144;-4.0414,3.5253,9.0662;-3.3094,4.0836,7.5382;-2.4056,2.9839,8.612;-4.0017,2.0117,7.4903;-4.9776,2.2825,7.048;-3.3466,1.7418,6.645;-4.1802,.8128,8.4161;-4.9228,1.0642,9.1987;-3.2526,.5804,8.9663;-4.7096,-.4553,7.7844;-4.8347,-1.4823,8.5248;-5.4628,-.2836,6.9836;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262685245584</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.010641841991 0.001805663122 0.029727048470 0.008421244591</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119334294 -0.007021993 0.000131627 0.000213991 0.000338107 0.000641266 0.000812780 0.001019366 0.001781508 0.002387907 0.002644224 0.003089811 0.003330781 0.004802650 0.005019224 0.006069126 0.006592300 0.007369820 0.009331094 0.011670346 0.012434524 0.012681301 0.014304399 0.015212483 0.018867039 0.019734645 0.023076548 0.023916998 0.027461272 0.029511557 0.030230965 0.033490223 0.039001047 0.040062651 0.041887616 0.043793650 0.045313484 0.047634091 0.048979734 0.050816563 0.052636553 0.052838168 0.053345925 0.056903335 0.058311702 0.058916802 0.060875480 0.064372111 0.065789807 0.066658549 0.069310621 0.073874688 0.074548825 0.076926939 0.077567136 0.078520143 0.081596301 0.082184280 0.088010699 0.091954397 0.093234020 0.097312080 0.104619106 0.107696261 0.110846400 0.112777820 0.113852116 0.116129135 0.117598252 0.125624295 0.129933063 0.136022260 0.141130497 0.143808279 0.144789166 0.150791546 0.154822170 0.156588766 0.162653192 0.167487897 0.174326545 0.187968716 0.193339258 0.193976795 0.198541452 0.207040532 0.209050052 0.221679083 0.230087391 0.241443813 0.254574595 0.281442098 0.298290548 0.318335066 0.359426610 0.382424948 0.392566380 0.433966106 0.487412670 0.548406440 0.553641459 0.606020800 0.608525672 0.621898749 0.665144143 0.721387642 0.758950548 0.768520565 0.770300368 0.773401902 0.778070501 0.779992666 0.792342066 0.801836947 0.805605022 0.821342468 0.826221601 0.840223113 0.843587130 0.847498653 0.853798200 0.861938764 0.883328353 0.890161210 0.901630811 0.904964155 0.913795915 0.919152168 0.925016424 0.926192893 0.934980131 0.969823205 1.070325554 1.103105584 1.286871553</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.8608435" y3="-2.20274378" z3="1.54898776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.06909822" y3="-1.18095172" z3="1.92547105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.42612759" y3="-2.32354116" z3="0.60752448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.78973525" y3="-2.24591964" z3="1.31052341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.24877067" y3="-3.27819552" z3="2.56508715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.12262919" y3="-4.27082897" z3="2.10383586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.33159616" y3="-3.17733721" z3="2.81226158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.43815957" y3="-3.24522246" z3="3.86284682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.36414749" y3="-3.3792497" z3="3.63005686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.72719753" y3="-4.0971277" z3="4.49612671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62064491" y3="-1.9597722" z3="4.68006995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70151046" y3="-1.8113362" z3="4.86549651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.2477473" y3="-1.08111124" z3="4.12628935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93815648" y3="-2.04205231" z3="6.01991486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.03410277" y3="-1.32638484" z3="7.54897902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.55436404" y3="-2.29718111" z3="7.32519249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.4987271" y3="-1.46273588" z3="8.5429329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96724285" y3="-0.23162268" z3="7.61099059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45347093" y3="0.76098461" z3="7.64794594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.381872" y3="-0.24440165" z3="6.67312048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.04023518" y3="-0.36174674" z3="8.81857204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.53413801" y3="-1.30547522" z3="8.74459642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.66298128" y3="-0.45396424" z3="9.72807284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.92293943" y3="0.81510615" z3="9.00305808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.47670794" y3="0.67538185" z3="9.94930615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.334116" y3="1.74377473" z3="9.12984017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.92481644" y3="0.99895752" z3="7.86332006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.4233679" y3="1.25452369" z3="6.91342298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.63897168" y3="1.80863606" z3="8.0873989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.5077461" y3="0.07594984" z3="7.69548066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28800919" y3="-3.01692825" z3="6.79184584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.5713044" y3="-2.50369689" z3="7.76740798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.09819735" y3="-1.03977115" z3="6.50800364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.88411604" y3="-0.2224835" z3="5.80948259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.43086686" y3="3.2253076" z3="8.21326466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.0711608" y3="3.53161254" z3="9.0598722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.33093234" y3="4.08911981" z3="7.5345662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.42787057" y3="2.99803839" z3="8.61911375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.00965466" y3="2.01295665" z3="7.48812739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.98494849" y3="2.27695511" z3="7.0382893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.34666064" y3="1.74486241" z3="6.64764886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18723307" y3="0.81568961" z3="8.41612678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.93195752" y3="1.06742885" z3="9.19679825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.26020644" y3="0.58634503" z3="8.9686212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.71367637" y3="-0.45461459" z3="7.78633254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83721612" y3="-1.48067617" z3="8.52809342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46691616" y3="-0.28522048" z3="6.98503516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8608,-2.2027,1.549;-5.0691,-1.181,1.9255;-5.4261,-2.3235,.6075;-3.7897,-2.2459,1.3105;-5.2488,-3.2782,2.5651;-5.1226,-4.2708,2.1038;-6.3316,-3.1773,2.8123;-4.4382,-3.2452,3.8628;-3.3641,-3.3792,3.6301;-4.7272,-4.0971,4.4961;-4.6206,-1.9598,4.6801;-5.7015,-1.8113,4.8655;-4.2477,-1.0811,4.1263;-3.9382,-2.0421,6.0199;-2.0341,-1.3264,7.549;-1.5544,-2.2972,7.3252;-2.4987,-1.4627,8.5429;-.9672,-.2316,7.611;-1.4535,.761,7.6479;-.3819,-.2444,6.6731;-.0402,-.3617,8.8186;.5341,-1.3055,8.7446;-.663,-.454,9.7281;.9229,.8151,9.0031;1.4767,.6754,9.9493;.3341,1.7438,9.1298;1.9248,.999,7.8633;1.4234,1.2545,6.9134;2.639,1.8086,8.0874;2.5077,.0759,7.6955;-4.288,-3.0169,6.7918;-4.5713,-2.5037,7.7674;-3.0982,-1.0398,6.508;-2.8841,-.2225,5.8095;-3.4309,3.2253,8.2133;-4.0712,3.5316,9.0599;-3.3309,4.0891,7.5346;-2.4279,2.998,8.6191;-4.0097,2.013,7.4881;-4.9849,2.277,7.0383;-3.3467,1.7449,6.6476;-4.1872,.8157,8.4161;-4.932,1.0674,9.1968;-3.2602,.5863,8.9686;-4.7137,-.4546,7.7863;-4.8372,-1.4807,8.5281;-5.4669,-.2852,6.985;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262701597343</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.013803421498 0.002079290654 0.028812417866 0.008421407530</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119334215 -0.008325006 0.000167223 0.000209848 0.000328650 0.000650038 0.000812897 0.001033377 0.001781968 0.002392932 0.002686255 0.003229209 0.003331080 0.004827365 0.005034794 0.006090565 0.006614933 0.007572277 0.009337341 0.011713984 0.012439185 0.012676332 0.014409227 0.015224371 0.018906448 0.019754426 0.023068624 0.023955628 0.027515644 0.029511647 0.030240261 0.033485331 0.039001030 0.040077208 0.041894261 0.043794228 0.045456493 0.047678755 0.049080967 0.050820371 0.052790435 0.053296387 0.053352479 0.056936659 0.058314918 0.059120481 0.060874878 0.064424630 0.065791121 0.066662466 0.069313777 0.073883115 0.074637223 0.076934494 0.077570360 0.078574644 0.081596475 0.082395021 0.088084087 0.091980875 0.093237338 0.097371762 0.104619295 0.107764946 0.110911243 0.113060244 0.113923639 0.116133036 0.117598374 0.128346149 0.131214287 0.136320963 0.141678579 0.144393302 0.144881682 0.150828195 0.154826154 0.156637027 0.164460711 0.167950722 0.174391144 0.188003692 0.193657516 0.197266974 0.202042915 0.207786072 0.209129633 0.221878415 0.230116546 0.241478515 0.254704899 0.281519817 0.298382388 0.318432740 0.359679129 0.382688404 0.392585364 0.434122964 0.487498349 0.548407764 0.553644194 0.606018744 0.608534659 0.621901141 0.665144791 0.721525172 0.758949996 0.768541107 0.770305076 0.773399768 0.778500521 0.779998092 0.792344695 0.801904018 0.805711891 0.826126163 0.829717635 0.840285304 0.844977568 0.848903092 0.854091125 0.871681779 0.883320519 0.891955376 0.901668728 0.904966458 0.915922172 0.919152573 0.925595539 0.926373979 0.935351701 0.969826901 1.070377190 1.103128404 1.286876189</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.86413176" y3="-2.18961407" z3="1.55543366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.08484733" y3="-1.17919233" z3="1.93062491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.42029573" y3="-2.32017392" z3="0.61383141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.77984513" y3="-2.24074542" z3="1.30856314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.2404341" y3="-3.27027016" z3="2.56755152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.10768703" y3="-4.26535585" z3="2.1011514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.31185078" y3="-3.1971441" z3="2.80866691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.42637367" y3="-3.24135274" z3="3.86345778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.35209084" y3="-3.36654952" z3="3.63103545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.71715111" y3="-4.09798657" z3="4.49941475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61921728" y3="-1.95956083" z3="4.68265802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70322548" y3="-1.81735753" z3="4.8679284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.25467227" y3="-1.07809614" z3="4.13253435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.9392518" y3="-2.0405418" z3="6.02355718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.03680137" y3="-1.32307906" z3="7.55322564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.55807759" y3="-2.29524491" z3="7.33163317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50239573" y3="-1.45673684" z3="8.54756927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96858544" y3="-0.22892163" z3="7.61330637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45624704" y3="0.76426241" z3="7.65248883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38580391" y3="-0.24258328" z3="6.67294376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.03620591" y3="-0.36256087" z3="8.81819178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.53381973" y3="-1.30886168" z3="8.7404716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.65314632" y3="-0.45300012" z3="9.73131301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.93635174" y3="0.80494827" z3="8.99645426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.49157484" y3="0.6568383" z3="9.9377029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.361109" y3="1.73857019" z3="9.12681243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.93311873" y3="0.98183429" z3="7.85388867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.43210244" y3="1.23963661" z3="6.9056235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.65140807" y3="1.7907302" z3="8.07777855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.51179462" y3="0.05503409" z3="7.68808046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28842734" y3="-3.01561944" z3="6.79571366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.57207372" y3="-2.50245399" z3="7.77093146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.10054521" y3="-1.0374212" z3="6.5116448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.88710892" y3="-0.22029363" z3="5.81289796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.45096628" y3="3.2326852" z3="8.21213902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.09997322" y3="3.53785804" z3="9.05267314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.35133738" y3="4.09525439" z3="7.53161016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.44976786" y3="3.01281312" z3="8.62669116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.01807241" y3="2.01500504" z3="7.48536855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.99242445" y3="2.27225527" z3="7.02852229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.34787651" y3="1.74827296" z3="6.64949172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.19447772" y3="0.81906031" z3="8.41537359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.94113482" y3="1.07102372" z3="9.19421852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.26784316" y3="0.59284463" z3="8.96993043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.71767497" y3="-0.45352934" z3="7.78751392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83969216" y3="-1.47865871" z3="8.5308897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47102945" y3="-0.28668403" z3="6.9858487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8641,-2.1896,1.5554;-5.0848,-1.1792,1.9306;-5.4203,-2.3202,.6138;-3.7798,-2.2407,1.3086;-5.2404,-3.2703,2.5676;-5.1077,-4.2654,2.1012;-6.3119,-3.1971,2.8087;-4.4264,-3.2414,3.8635;-3.3521,-3.3665,3.631;-4.7172,-4.098,4.4994;-4.6192,-1.9596,4.6827;-5.7032,-1.8174,4.8679;-4.2547,-1.0781,4.1325;-3.9393,-2.0405,6.0236;-2.0368,-1.3231,7.5532;-1.5581,-2.2952,7.3316;-2.5024,-1.4567,8.5476;-.9686,-.2289,7.6133;-1.4562,.7643,7.6525;-.3858,-.2426,6.6729;-.0362,-.3626,8.8182;.5338,-1.3089,8.7405;-.6531,-.453,9.7313;.9364,.8049,8.9965;1.4916,.6568,9.9377;.3611,1.7386,9.1268;1.9331,.9818,7.8539;1.4321,1.2396,6.9056;2.6514,1.7907,8.0778;2.5118,.055,7.6881;-4.2884,-3.0156,6.7957;-4.5721,-2.5025,7.7709;-3.1005,-1.0374,6.5116;-2.8871,-.2203,5.8129;-3.451,3.2327,8.2121;-4.1,3.5379,9.0527;-3.3513,4.0953,7.5316;-2.4498,3.0128,8.6267;-4.0181,2.015,7.4854;-4.9924,2.2723,7.0285;-3.3479,1.7483,6.6495;-4.1945,.8191,8.4154;-4.9411,1.071,9.1942;-3.2678,.5928,8.9699;-4.7177,-.4535,7.7875;-4.8397,-1.4787,8.5309;-5.471,-.2867,6.9858;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262764141304</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.012110854245 0.001935773308 0.032261933068 0.008421904276</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119334332 -0.006379373 0.000154844 0.000213965 0.000328194 0.000724528 0.000821912 0.001036261 0.001799526 0.002396160 0.002699685 0.003318446 0.003460680 0.004831872 0.005035158 0.006099000 0.006615137 0.007725970 0.009361662 0.011713483 0.012451045 0.012705507 0.014410872 0.015226695 0.018962847 0.019760843 0.023336144 0.023981338 0.027570675 0.029512439 0.030239882 0.033615434 0.039025793 0.040182505 0.041929399 0.043794256 0.045491141 0.047708747 0.049329949 0.050830189 0.052797831 0.053312419 0.053453710 0.056939500 0.058342210 0.059322658 0.060875147 0.064487208 0.065791640 0.066668626 0.069315251 0.073937350 0.074675339 0.076996735 0.077583223 0.078702467 0.081606035 0.082761251 0.088260242 0.092038788 0.093247409 0.097403553 0.104621290 0.107876085 0.110933021 0.113340305 0.113998571 0.116134889 0.117606117 0.128825283 0.132759643 0.137105889 0.142047248 0.144755946 0.145768223 0.150832752 0.154829159 0.156663600 0.165680347 0.168256604 0.174618624 0.188047791 0.193661543 0.197723339 0.206338610 0.208830836 0.209734000 0.221930571 0.230504043 0.241883884 0.254824839 0.281546182 0.298431665 0.318765116 0.359839012 0.382679308 0.392614997 0.434183739 0.487943976 0.548672577 0.553647380 0.606266467 0.608544081 0.621946080 0.665143725 0.721725051 0.758985595 0.768607835 0.770373103 0.773588508 0.778705219 0.780004027 0.792349102 0.802496380 0.805711945 0.826159055 0.833943212 0.840286843 0.845690824 0.849845936 0.854447554 0.880920468 0.883845984 0.898731693 0.901668968 0.905067892 0.918413006 0.919158362 0.925707274 0.926700534 0.935675313 0.970016402 1.070407509 1.103136656 1.286878147</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.86135636" y3="-2.19153821" z3="1.55685172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.08790861" y3="-1.17665957" z3="1.93800118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.42417918" y3="-2.31766765" z3="0.6142924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.7885317" y3="-2.21644849" z3="1.31783378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.22774845" y3="-3.27712216" z3="2.56660366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.0864731" y3="-4.26708984" z3="2.09853053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.30622982" y3="-3.20524404" z3="2.81184024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.41849583" y3="-3.2389179" z3="3.86415658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.34345347" y3="-3.35455535" z3="3.63086624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.69712815" y3="-4.09705858" z3="4.49634845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61958735" y3="-1.95758345" z3="4.68588025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70342263" y3="-1.82373356" z3="4.86969088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.25844976" y3="-1.0724856" z3="4.13774591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93957258" y3="-2.0381274" z3="6.02712078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.03939422" y3="-1.31954928" z3="7.5588352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.5621732" y3="-2.29269767" z3="7.33803287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50552835" y3="-1.4516062" z3="8.55324739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96881523" y3="-0.2279496" z3="7.61689782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45087205" y3="0.76543788" z3="7.6650353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39492154" y3="-0.23758576" z3="6.67287414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.02955771" y3="-0.37022815" z3="8.81347986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.5340986" y3="-1.31915474" z3="8.73158056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.64225416" y3="-0.45726216" z3="9.73046738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.94880971" y3="0.79498159" z3="8.9911653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.5039139" y3="0.65091164" z3="9.93860606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.36753066" y3="1.73231797" z3="9.11694702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.94492636" y3="0.9661173" z3="7.84638031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.44054434" y3="1.22218639" z3="6.89813389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.66557739" y3="1.77244389" z3="8.0644538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.51919422" y3="0.03732161" z3="7.67906187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28893416" y3="-3.01336762" z3="6.79898684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.57411616" y3="-2.50003928" z3="7.77383728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.10209881" y3="-1.03433829" z3="6.51586028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.88856414" y3="-0.21740015" z3="5.81690502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.47182032" y3="3.24055731" z3="8.21040597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.13223515" y3="3.54514086" z3="9.04071635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.36783545" y3="4.10088427" z3="7.52816328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.47549399" y3="3.02858587" z3="8.6378957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.02308606" y3="2.01705447" z3="7.48327316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.99284966" y3="2.26514206" z3="7.0151007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.34239565" y3="1.75254687" z3="6.65691953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20133134" y3="0.82298006" z3="8.41516595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.95061784" y3="1.07555043" z3="9.19121099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.27587519" y3="0.5991989" z3="8.97263262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.72147136" y3="-0.45156343" z3="7.78849617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.84286947" y3="-1.47603227" z3="8.53298638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47443101" y3="-0.28701566" z3="6.98583426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8614,-2.1915,1.5569;-5.0879,-1.1767,1.938;-5.4242,-2.3177,.6143;-3.7885,-2.2164,1.3178;-5.2277,-3.2771,2.5666;-5.0865,-4.2671,2.0985;-6.3062,-3.2052,2.8118;-4.4185,-3.2389,3.8642;-3.3435,-3.3546,3.6309;-4.6971,-4.0971,4.4963;-4.6196,-1.9576,4.6859;-5.7034,-1.8237,4.8697;-4.2584,-1.0725,4.1377;-3.9396,-2.0381,6.0271;-2.0394,-1.3195,7.5588;-1.5622,-2.2927,7.338;-2.5055,-1.4516,8.5532;-.9688,-.2279,7.6169;-1.4509,.7654,7.665;-.3949,-.2376,6.6729;-.0296,-.3702,8.8135;.5341,-1.3192,8.7316;-.6423,-.4573,9.7305;.9488,.795,8.9912;1.5039,.6509,9.9386;.3675,1.7323,9.1169;1.9449,.9661,7.8464;1.4405,1.2222,6.8981;2.6656,1.7724,8.0645;2.5192,.0373,7.6791;-4.2889,-3.0134,6.799;-4.5741,-2.5,7.7738;-3.1021,-1.0343,6.5159;-2.8886,-.2174,5.8169;-3.4718,3.2406,8.2104;-4.1322,3.5451,9.0407;-3.3678,4.1009,7.5282;-2.4755,3.0286,8.6379;-4.0231,2.0171,7.4833;-4.9928,2.2651,7.0151;-3.3424,1.7525,6.6569;-4.2013,.823,8.4152;-4.9506,1.0756,9.1912;-3.2759,.5992,8.9726;-4.7215,-.4516,7.7885;-4.8429,-1.476,8.533;-5.4744,-.287,6.9858;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262869344658</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006892307009 0.001347527143 0.030298401210 0.008421792593</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119335393 -0.003427200 0.000186625 0.000212942 0.000322996 0.000773735 0.000846520 0.001036401 0.001805107 0.002401337 0.002703400 0.003318168 0.003516631 0.004836660 0.005037013 0.006099985 0.006616799 0.007768129 0.009386048 0.011734623 0.012459302 0.012739899 0.014430187 0.015226411 0.018961517 0.019760435 0.023480399 0.024122791 0.027580835 0.029512522 0.030239838 0.033928561 0.039058090 0.040262889 0.041962341 0.043794473 0.045489654 0.047718418 0.049516897 0.050833233 0.052801155 0.053320559 0.053450405 0.056939760 0.058340374 0.059329523 0.060879215 0.064487356 0.065794250 0.066668939 0.069321686 0.074058751 0.074750221 0.077030693 0.077588950 0.078760033 0.081613112 0.083114825 0.088478653 0.092232879 0.093351729 0.097402614 0.104639159 0.107991435 0.110935426 0.113519071 0.114082496 0.116136727 0.117623549 0.128936398 0.133285904 0.137678578 0.142223372 0.144858153 0.146651592 0.150887195 0.154845105 0.157007333 0.166072121 0.168384141 0.174748638 0.188077675 0.193671064 0.197829972 0.207109769 0.208951356 0.210875384 0.221953691 0.230955604 0.242929622 0.254832514 0.281663398 0.298443865 0.318923961 0.359852323 0.382693324 0.392648106 0.434183323 0.488451053 0.549056825 0.553661474 0.606715128 0.608567412 0.622113710 0.665154196 0.721749833 0.758987134 0.768688088 0.770497450 0.773908188 0.778766888 0.780053752 0.792355893 0.803079302 0.805933168 0.826162136 0.835156313 0.840309707 0.846751507 0.850177871 0.854532961 0.882764430 0.885357307 0.901669756 0.904220976 0.906327574 0.919129678 0.921274453 0.925837542 0.926698389 0.935728549 0.970208016 1.070408144 1.103136693 1.286880739</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.86225159" y3="-2.18193004" z3="1.56226185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.10205353" y3="-1.17776234" z3="1.94385937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.41951255" y3="-2.31647509" z3="0.62054816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.78048378" y3="-2.20823598" z3="1.31625508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.21927317" y3="-3.27553653" z3="2.56877802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.06807039" y3="-4.26244897" z3="2.09844382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.2977818" y3="-3.21245584" z3="2.81445379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.40591185" y3="-3.23536757" z3="3.86534999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.32948911" y3="-3.3427856" z3="3.63176553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.67869824" y3="-4.09815117" z3="4.49561471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61842157" y3="-1.95916043" z3="4.68889351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70403998" y3="-1.83254587" z3="4.87098099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.26163384" y3="-1.07092503" z3="4.14209247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.94117932" y3="-2.03629578" z3="6.03108634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.04334123" y3="-1.31639174" z3="7.56407152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.56802265" y3="-2.29090052" z3="7.34627189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50912906" y3="-1.44452273" z3="8.55871306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97085975" y3="-0.22693817" z3="7.62095832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45257914" y3="0.76745664" z3="7.67743921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40028972" y3="-0.23243083" z3="6.67315794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.02406176" y3="-0.37688585" z3="8.81124137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.53693578" y3="-1.32713828" z3="8.7195897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.63069507" y3="-0.46823331" z3="9.73172568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.95891898" y3="0.78406631" z3="8.9861179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.52071368" y3="0.63122667" z3="9.92299822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.39049383" y3="1.72166925" z3="9.12250101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.95164406" y3="0.95343358" z3="7.83704403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.44607942" y3="1.2111312" z3="6.88945382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.67668956" y3="1.75624439" z3="8.05399866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.52399535" y3="0.02268283" z3="7.66873478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29036791" y3="-3.0111768" z3="6.80364855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.57627128" y3="-2.49778277" z3="7.7774107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.10491354" y3="-1.03155662" z3="6.5200251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.89077964" y3="-0.21446509" z3="5.82134622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.49267073" y3="3.24930346" z3="8.2085036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.16253356" y3="3.55303582" z3="9.0340021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.38859798" y3="4.10796368" z3="7.52375027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.49719355" y3="3.04342598" z3="8.64523135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.02946653" y3="2.01963468" z3="7.47941674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.99816017" y3="2.26139372" z3="7.00219852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.33949245" y3="1.75644322" z3="6.65867133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20843387" y3="0.82775383" z3="8.41384708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96050863" y3="1.08166277" z3="9.18685376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.28444535" y3="0.60654086" z3="8.97484599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.72602366" y3="-0.44886641" z3="7.78949038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.84690502" y3="-1.47175992" z3="8.53585239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47841173" y3="-0.28660635" z3="6.98585703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8623,-2.1819,1.5623;-5.1021,-1.1778,1.9439;-5.4195,-2.3165,.6205;-3.7805,-2.2082,1.3163;-5.2193,-3.2755,2.5688;-5.0681,-4.2624,2.0984;-6.2978,-3.2125,2.8145;-4.4059,-3.2354,3.8653;-3.3295,-3.3428,3.6318;-4.6787,-4.0982,4.4956;-4.6184,-1.9592,4.6889;-5.704,-1.8325,4.871;-4.2616,-1.0709,4.1421;-3.9412,-2.0363,6.0311;-2.0433,-1.3164,7.5641;-1.568,-2.2909,7.3463;-2.5091,-1.4445,8.5587;-.9709,-.2269,7.621;-1.4526,.7675,7.6774;-.4003,-.2324,6.6732;-.0241,-.3769,8.8112;.5369,-1.3271,8.7196;-.6307,-.4682,9.7317;.9589,.7841,8.9861;1.5207,.6312,9.923;.3905,1.7217,9.1225;1.9516,.9534,7.837;1.4461,1.2111,6.8895;2.6767,1.7562,8.054;2.524,.0227,7.6687;-4.2904,-3.0112,6.8036;-4.5763,-2.4978,7.7774;-3.1049,-1.0316,6.52;-2.8908,-.2145,5.8213;-3.4927,3.2493,8.2085;-4.1625,3.553,9.034;-3.3886,4.108,7.5238;-2.4972,3.0434,8.6452;-4.0295,2.0196,7.4794;-4.9982,2.2614,7.0022;-3.3395,1.7564,6.6587;-4.2084,.8278,8.4138;-4.9605,1.0817,9.1869;-3.2844,.6065,8.9748;-4.726,-.4489,7.7895;-4.8469,-1.4718,8.5359;-5.4784,-.2866,6.9859;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262932214161</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006128849006 0.001112228771 0.031740525241 0.008421906346</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119336601 -0.002833098 0.000181188 0.000212676 0.000317774 0.000790833 0.000855798 0.001040537 0.001808740 0.002414030 0.002714208 0.003326119 0.003553437 0.004839690 0.005038804 0.006099723 0.006621122 0.007766347 0.009394923 0.011757250 0.012465223 0.012741692 0.014474188 0.015227992 0.018966029 0.019765446 0.023497281 0.024215711 0.027581528 0.029517558 0.030240874 0.034221331 0.039071984 0.040260797 0.041963054 0.043794873 0.045541626 0.047717759 0.049540887 0.050834010 0.052802037 0.053344566 0.053512858 0.056939554 0.058393845 0.059330657 0.060890791 0.064661067 0.065800902 0.066674570 0.069328174 0.074162782 0.075045060 0.077043658 0.077596613 0.078763417 0.081613072 0.083454622 0.088701902 0.092667008 0.093855419 0.097458676 0.104670320 0.108101431 0.110939481 0.113606375 0.114104910 0.116145673 0.117648974 0.129041234 0.133649149 0.137902902 0.142296382 0.144885955 0.146926181 0.150931166 0.154853270 0.157840001 0.166072643 0.168404089 0.174770726 0.188114319 0.193700393 0.197831136 0.207287566 0.208956069 0.210957939 0.222013182 0.231322960 0.243969007 0.254868323 0.281768947 0.298480707 0.318940241 0.359855391 0.382755214 0.392726024 0.434213063 0.488686060 0.549310615 0.553723105 0.607134193 0.608651166 0.622249816 0.665220189 0.721774202 0.759005564 0.768687207 0.770613205 0.774055839 0.778769996 0.780099627 0.792362173 0.803183479 0.806143269 0.826165076 0.835200946 0.840340037 0.847986289 0.850257328 0.854559969 0.883465423 0.886369502 0.901698957 0.904683091 0.908661843 0.919155910 0.921894598 0.926378468 0.928358196 0.935851279 0.970209184 1.070427183 1.103137732 1.286882048</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.86114405" y3="-2.18210814" z3="1.56318532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.10419361" y3="-1.17042538" z3="1.94741981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.41824799" y3="-2.31701607" z3="0.62056561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.78691824" y3="-2.1878689" z3="1.32321779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.20768825" y3="-3.27688568" z3="2.57058541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.05109854" y3="-4.26598467" z3="2.09795596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.28212018" y3="-3.2313826" z3="2.81414611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.39679052" y3="-3.23181401" z3="3.86678562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.31970761" y3="-3.33107584" z3="3.63418771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.66644012" y3="-4.09706148" z3="4.4978506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61785745" y3="-1.95633965" z3="4.69148913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70466325" y3="-1.83613719" z3="4.87211551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.26663692" y3="-1.06530205" z3="4.148121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.94178201" y3="-2.03338946" z3="6.03468325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.04583916" y3="-1.31295006" z3="7.56935441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.57209883" y3="-2.28871541" z3="7.35285226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.51302449" y3="-1.43928361" z3="8.56403195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97104422" y3="-0.22569122" z3="7.62469425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45137592" y3="0.76947601" z3="7.68730423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40729184" y3="-0.22962802" z3="6.67356951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.01736077" y3="-0.38401675" z3="8.80922091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.53767943" y3="-1.33687694" z3="8.7111684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.6180082" y3="-0.47513674" z3="9.73348824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.97406069" y3="0.76916449" z3="8.98182298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.53912971" y3="0.61108062" z3="9.9192631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.40775668" y3="1.71065785" z3="9.12272373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.95782946" y3="0.93982726" z3="7.82678693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.44554317" y3="1.20661772" z3="6.88820135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.68618745" y3="1.7410092" z3="8.042587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.52321687" y3="0.00894232" z3="7.64794423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29122251" y3="-3.0084704" z3="6.80699329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.57793592" y3="-2.49500942" z3="7.78039456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.10648275" y3="-1.02828946" z3="6.52422288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.89218341" y3="-0.21148725" z3="5.82537486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.5120869" y3="3.25736837" z3="8.20636599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.19427408" y3="3.56101772" z3="9.01938682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.40364932" y3="4.11339733" z3="7.51929747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.52299289" y3="3.06053317" z3="8.65716501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.03449773" y3="2.02206812" z3="7.47677704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.99949854" y3="2.25559184" z3="6.98948581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.33537496" y3="1.76029976" z3="6.66391216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.21484735" y3="0.83207331" z3="8.41337055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9693378" y3="1.08700852" z3="9.18375791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.29193815" y3="0.61312786" z3="8.97708101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.72962666" y3="-0.44649463" z3="7.79041327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.84991194" y3="-1.46881782" z3="8.53795755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48169441" y3="-0.28626533" z3="6.98607335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8611,-2.1821,1.5632;-5.1042,-1.1704,1.9474;-5.4182,-2.317,.6206;-3.7869,-2.1879,1.3232;-5.2077,-3.2769,2.5706;-5.0511,-4.266,2.098;-6.2821,-3.2314,2.8141;-4.3968,-3.2318,3.8668;-3.3197,-3.3311,3.6342;-4.6664,-4.0971,4.4979;-4.6179,-1.9563,4.6915;-5.7047,-1.8361,4.8721;-4.2666,-1.0653,4.1481;-3.9418,-2.0334,6.0347;-2.0458,-1.313,7.5694;-1.5721,-2.2887,7.3529;-2.513,-1.4393,8.564;-.971,-.2257,7.6247;-1.4514,.7695,7.6873;-.4073,-.2296,6.6736;-.0174,-.384,8.8092;.5377,-1.3369,8.7112;-.618,-.4751,9.7335;.9741,.7692,8.9818;1.5391,.6111,9.9193;.4078,1.7107,9.1227;1.9578,.9398,7.8268;1.4455,1.2066,6.8882;2.6862,1.741,8.0426;2.5232,.0089,7.6479;-4.2912,-3.0085,6.807;-4.5779,-2.495,7.7804;-3.1065,-1.0283,6.5242;-2.8922,-.2115,5.8254;-3.5121,3.2574,8.2064;-4.1943,3.561,9.0194;-3.4036,4.1134,7.5193;-2.523,3.0605,8.6572;-4.0345,2.0221,7.4768;-4.9995,2.2556,6.9895;-3.3354,1.7603,6.6639;-4.2148,.8321,8.4134;-4.9693,1.087,9.1838;-3.2919,.6131,8.9771;-4.7296,-.4465,7.7904;-4.8499,-1.4688,8.538;-5.4817,-.2863,6.9861;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262954278424</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007789590716 0.001394622145 0.032770229850 0.008421503963</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119336615 -0.004474772 0.000177968 0.000214003 0.000315467 0.000791119 0.000865754 0.001041955 0.001813436 0.002414173 0.002719710 0.003328769 0.003687169 0.004844262 0.005039366 0.006100915 0.006621636 0.007782673 0.009397517 0.011762550 0.012464139 0.012740743 0.014521471 0.015258484 0.018981245 0.019771336 0.023498425 0.024216691 0.027597654 0.029531901 0.030240225 0.034341130 0.039073390 0.040277027 0.041971155 0.043795263 0.045631446 0.047722998 0.049540285 0.050835758 0.052804262 0.053360214 0.053624060 0.056939669 0.058531755 0.059345478 0.060912016 0.065016399 0.065811957 0.066703283 0.069351773 0.074201220 0.075749099 0.077046294 0.077598934 0.078775838 0.081629577 0.083929440 0.088991666 0.092975993 0.095818985 0.097694796 0.104704645 0.108205300 0.110960817 0.113690207 0.114105554 0.116189421 0.117658292 0.129217406 0.134307733 0.137997163 0.142404649 0.144894226 0.146930401 0.150941774 0.154854119 0.159094123 0.166208242 0.168413368 0.174771167 0.188124198 0.193784907 0.197831661 0.207275526 0.209009208 0.210958779 0.222019541 0.231506620 0.244559076 0.255155909 0.281785380 0.298523509 0.318971571 0.359879815 0.382752581 0.392769602 0.434311002 0.488782959 0.549346118 0.553774406 0.607273725 0.608880050 0.622287969 0.665309008 0.721924984 0.759120483 0.768714241 0.770630146 0.774087821 0.778836536 0.780144911 0.792363363 0.803191299 0.806236620 0.826174804 0.835452418 0.840416159 0.848954221 0.850407745 0.854560526 0.884179246 0.888359586 0.901708089 0.904700864 0.909605796 0.919395789 0.921891439 0.926414938 0.932133548 0.937640183 0.970347356 1.070474648 1.103143271 1.286883411</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.86078555" y3="-2.17443426" z3="1.56963774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.12094414" y3="-1.18018902" z3="1.95611905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.41964945" y3="-2.31351328" z3="0.62714661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.77841921" y3="-2.18097077" z3="1.32250068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.19725779" y3="-3.27991818" z3="2.56983904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.02659789" y3="-4.25942284" z3="2.09695328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.27959252" y3="-3.23293555" z3="2.81837475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.38690854" y3="-3.22821375" z3="3.86766087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.30925493" y3="-3.31799076" z3="3.63355316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.6445847" y3="-4.0953697" z3="4.49588257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61802762" y3="-1.95597199" z3="4.6945103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70471298" y3="-1.84442777" z3="4.87303456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.2687796" y3="-1.06186837" z3="4.1510123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.94329786" y3="-2.03062086" z3="6.0382268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.04937518" y3="-1.31030856" z3="7.57476787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.57732228" y3="-2.28712122" z3="7.3594015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.51682359" y3="-1.43455506" z3="8.56946012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97197046" y3="-0.22597782" z3="7.62939905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44690927" y3="0.76979475" z3="7.70209232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41456687" y3="-0.22500758" z3="6.67466442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.01128666" y3="-0.39376058" z3="8.80574953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54030153" y3="-1.34805756" z3="8.69943507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.60672015" y3="-0.48690819" z3="9.7334183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.98349398" y3="0.75836993" z3="8.97827482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.55443976" y3="0.59583443" z3="9.91055983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.41986242" y3="1.70032719" z3="9.12573882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.96262773" y3="0.92928946" z3="7.81799367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.44670344" y3="1.19748568" z3="6.87791724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.6951738" y3="1.72592867" z3="8.03104676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.52713425" y3="-0.0039852" z3="7.63488256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29272604" y3="-3.00554146" z3="6.81082905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.5802095" y3="-2.4920527" z3="7.78354249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.10875917" y3="-1.0250885" z3="6.5283486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.89372157" y3="-0.20815063" z3="5.82982598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.53266304" y3="3.2661273" z3="8.2033574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.22704431" y3="3.57071309" z3="9.00623884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.41816566" y3="4.11899462" z3="7.51343014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.54831577" y3="3.07557744" z3="8.66839464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.03758413" y3="2.02421347" z3="7.47395357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.99758563" y3="2.24843985" z3="6.97421144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.32699721" y3="1.76450885" z3="6.67150577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.22067291" y3="0.8367281" z3="8.41308231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97802004" y3="1.09305286" z3="9.18014565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.29948881" y3="0.61969376" z3="8.98034898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.73324535" y3="-0.44354832" z3="7.79177184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.85339821" y3="-1.46470086" z3="8.54062981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48483639" y3="-0.28513082" z3="6.98648174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8608,-2.1744,1.5696;-5.1209,-1.1802,1.9561;-5.4196,-2.3135,.6271;-3.7784,-2.181,1.3225;-5.1973,-3.2799,2.5698;-5.0266,-4.2594,2.097;-6.2796,-3.2329,2.8184;-4.3869,-3.2282,3.8677;-3.3093,-3.318,3.6336;-4.6446,-4.0954,4.4959;-4.618,-1.956,4.6945;-5.7047,-1.8444,4.873;-4.2688,-1.0619,4.151;-3.9433,-2.0306,6.0382;-2.0494,-1.3103,7.5748;-1.5773,-2.2871,7.3594;-2.5168,-1.4346,8.5695;-.972,-.226,7.6294;-1.4469,.7698,7.7021;-.4146,-.225,6.6747;-.0113,-.3938,8.8057;.5403,-1.3481,8.6994;-.6067,-.4869,9.7334;.9835,.7584,8.9783;1.5544,.5958,9.9106;.4199,1.7003,9.1257;1.9626,.9293,7.818;1.4467,1.1975,6.8779;2.6952,1.7259,8.031;2.5271,-.004,7.6349;-4.2927,-3.0055,6.8108;-4.5802,-2.4921,7.7835;-3.1088,-1.0251,6.5283;-2.8937,-.2082,5.8298;-3.5327,3.2661,8.2034;-4.227,3.5707,9.0062;-3.4182,4.119,7.5134;-2.5483,3.0756,8.6684;-4.0376,2.0242,7.474;-4.9976,2.2484,6.9742;-3.327,1.7645,6.6715;-4.2207,.8367,8.4131;-4.978,1.0931,9.1801;-3.2995,.6197,8.9803;-4.7332,-.4435,7.7918;-4.8534,-1.4647,8.5406;-5.4848,-.2851,6.9865;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262963771356</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.014449380058 0.001731754673 0.027439118349 0.008421267007</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119336669 -0.005804776 0.000184649 0.000219168 0.000315183 0.000807577 0.000960515 0.001043262 0.001817976 0.002429109 0.002724299 0.003329417 0.003727664 0.004844373 0.005039422 0.006103135 0.006622603 0.007800820 0.009408794 0.011764136 0.012466061 0.012742581 0.014536693 0.015311920 0.018995600 0.019776039 0.023528698 0.024229251 0.027615765 0.029536854 0.030241753 0.034333004 0.039077400 0.040311038 0.042003367 0.043795459 0.045683120 0.047738855 0.049574945 0.050837495 0.052811427 0.053367377 0.053735837 0.056940353 0.058615102 0.059342276 0.060925025 0.065223177 0.065842057 0.066742645 0.069355089 0.074203347 0.076359941 0.077047301 0.077600257 0.078808798 0.081667146 0.084280737 0.089192635 0.093106852 0.097293720 0.100023716 0.104712499 0.108296455 0.110998841 0.113747174 0.114263442 0.116279943 0.117657429 0.129444664 0.135511074 0.138126527 0.142544028 0.144920331 0.146963744 0.150942298 0.154881718 0.160734037 0.167095489 0.168418411 0.174785815 0.188123671 0.193894728 0.197836837 0.207306875 0.209170381 0.210964780 0.222041891 0.231749966 0.245103707 0.255987790 0.281796173 0.298574993 0.319103439 0.359918795 0.382760974 0.392771046 0.434348172 0.488785902 0.549345892 0.553789838 0.607283520 0.609011858 0.622287988 0.665356072 0.722153430 0.759165123 0.768796617 0.770630629 0.774088399 0.779167828 0.780160996 0.792365539 0.803274172 0.806237235 0.826180395 0.835966999 0.840660068 0.849513793 0.850783494 0.854563741 0.884469584 0.891772764 0.901730898 0.904701514 0.910030621 0.919757877 0.921941670 0.926430167 0.933775590 0.947596835 0.970989459 1.070562232 1.103147913 1.286884659</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.86149307" y3="-2.17463596" z3="1.57056238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.12210245" y3="-1.16827499" z3="1.96074164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.41519988" y3="-2.31575737" z3="0.62829008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.78717731" y3="-2.16037291" z3="1.32960363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.18714632" y3="-3.27845096" z3="2.57391424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.01365671" y3="-4.26347148" z3="2.0957977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.26154744" y3="-3.25341111" z3="2.81768063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.37387819" y3="-3.22438356" z3="3.86910472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.29556951" y3="-3.30559246" z3="3.63525478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.62923426" y3="-4.09573393" z3="4.49749083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61531398" y3="-1.95582643" z3="4.69692696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70479967" y3="-1.84934714" z3="4.87430428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.27354028" y3="-1.05904633" z3="4.15730995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.94426294" y3="-2.02836152" z3="6.04220853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.0530082" y3="-1.30762742" z3="7.58031434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.58325254" y3="-2.28583727" z3="7.36683088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.52083728" y3="-1.42903397" z3="8.57502059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97345056" y3="-0.22546687" z3="7.63421995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44795371" y3="0.77090306" z3="7.71536259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42067439" y3="-0.22014087" z3="6.67626552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00538427" y3="-0.40169189" z3="8.80334675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54281055" y3="-1.35653843" z3="8.68629118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.59449677" y3="-0.50041644" z3="9.73434836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.99464979" y3="0.74525488" z3="8.97368319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.57222144" y3="0.57380003" z3="9.89858494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.43931009" y3="1.6882329" z3="9.13293339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.96699531" y3="0.91782929" z3="7.80770624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.44637591" y3="1.19110279" z3="6.87343013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.70308169" y3="1.71253047" z3="8.02017643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.52661397" y3="-0.016346" z3="7.61917389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.2946481" y3="-3.00284474" z3="6.81503635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.58272229" y3="-2.48932703" z3="7.78694261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.11129052" y3="-1.02203208" z3="6.5329808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.89554228" y3="-0.20533014" z3="5.83446665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.55115798" y3="3.27475675" z3="8.20077249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.25448343" y3="3.57875214" z3="8.99794435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.43686771" y3="4.12581292" z3="7.5079865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.56875802" y3="3.09082502" z3="8.67477306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.04261928" y3="2.02707236" z3="7.47001013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.00106341" y3="2.24520315" z3="6.96149847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.32353058" y3="1.76843293" z3="6.67318479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.22669745" y3="0.84181727" z3="8.41174063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9865872" y3="1.09986345" z3="9.17576213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.30692407" y3="0.6270732" z3="8.98222309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.73712176" y3="-0.44043257" z3="7.79282984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.85714915" y3="-1.46021029" z3="8.54345789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48839979" y3="-0.28398317" z3="6.98686332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8615,-2.1746,1.5706;-5.1221,-1.1683,1.9607;-5.4152,-2.3158,.6283;-3.7872,-2.1604,1.3296;-5.1871,-3.2785,2.5739;-5.0137,-4.2635,2.0958;-6.2615,-3.2534,2.8177;-4.3739,-3.2244,3.8691;-3.2956,-3.3056,3.6353;-4.6292,-4.0957,4.4975;-4.6153,-1.9558,4.6969;-5.7048,-1.8493,4.8743;-4.2735,-1.059,4.1573;-3.9443,-2.0284,6.0422;-2.053,-1.3076,7.5803;-1.5833,-2.2858,7.3668;-2.5208,-1.429,8.575;-.9735,-.2255,7.6342;-1.448,.7709,7.7154;-.4207,-.2201,6.6763;-.0054,-.4017,8.8033;.5428,-1.3565,8.6863;-.5945,-.5004,9.7343;.9946,.7453,8.9737;1.5722,.5738,9.8986;.4393,1.6882,9.1329;1.967,.9178,7.8077;1.4464,1.1911,6.8734;2.7031,1.7125,8.0202;2.5266,-.0163,7.6192;-4.2946,-3.0028,6.815;-4.5827,-2.4893,7.7869;-3.1113,-1.022,6.533;-2.8955,-.2053,5.8345;-3.5512,3.2748,8.2008;-4.2545,3.5788,8.9979;-3.4369,4.1258,7.508;-2.5688,3.0908,8.6748;-4.0426,2.0271,7.47;-5.0011,2.2452,6.9615;-3.3235,1.7684,6.6732;-4.2267,.8418,8.4117;-4.9866,1.0999,9.1758;-3.3069,.6271,8.9822;-4.7371,-.4404,7.7928;-4.8571,-1.4602,8.5435;-5.4884,-.284,6.9869;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263011652056</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.012835858867 0.001641443661 0.029785552388 0.008422285876</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119336772 -0.004491315 0.000184671 0.000220570 0.000315079 0.000814046 0.000979658 0.001052386 0.001818300 0.002446077 0.002736226 0.003334501 0.003765148 0.004855377 0.005039621 0.006104665 0.006623604 0.007802891 0.009417538 0.011768602 0.012478711 0.012741118 0.014537121 0.015319894 0.018996381 0.019777263 0.023556935 0.024241262 0.027618144 0.029542723 0.030241904 0.034651044 0.039098008 0.040310092 0.042016475 0.043795741 0.045692565 0.047751247 0.049647468 0.050838788 0.052821115 0.053376856 0.053807888 0.056940853 0.058634620 0.059360628 0.060930281 0.065244718 0.065860456 0.066761534 0.069359855 0.074204767 0.076542945 0.077049140 0.077604108 0.078861776 0.081689253 0.084391921 0.089258447 0.093187333 0.097499623 0.102483924 0.104716002 0.108344716 0.111033454 0.113746193 0.114514400 0.116400665 0.117689559 0.129590385 0.136443124 0.138474742 0.142663653 0.144990197 0.147150530 0.150942841 0.154931590 0.161879988 0.168410089 0.168628877 0.174796675 0.188161143 0.193983329 0.197839822 0.207331158 0.209440596 0.210968236 0.222178934 0.231801566 0.245513947 0.257040269 0.281811124 0.298571788 0.319217688 0.359942507 0.382792047 0.392837800 0.434349011 0.488805873 0.549420813 0.553812665 0.607327900 0.609012399 0.622301579 0.665363627 0.722346224 0.759171241 0.768833620 0.770654504 0.774108366 0.779880441 0.780161237 0.792389868 0.803332725 0.806309177 0.826181656 0.836314027 0.841076365 0.849583012 0.851240026 0.854576849 0.884471229 0.894579375 0.901890905 0.904745438 0.910120255 0.920047292 0.921970918 0.926447624 0.933967527 0.960356878 0.973258477 1.070653553 1.103150339 1.286891616</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.85867598" y3="-2.16686037" z3="1.57612577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.13615446" y3="-1.17617076" z3="1.9654443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.41445655" y3="-2.3131544" z3="0.63299501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.77867189" y3="-2.14929952" z3="1.33014749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.17496522" y3="-3.28184304" z3="2.57325562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.98716905" y3="-4.2574503" z3="2.09661015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.25608383" y3="-3.25892775" z3="2.82143532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.36591682" y3="-3.22139479" z3="3.8707057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.28652286" y3="-3.29452068" z3="3.6372914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.61222481" y3="-4.0946422" z3="4.49696031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61628914" y3="-1.95363883" z3="4.70045484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70492651" y3="-1.85641188" z3="4.87482132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.27609733" y3="-1.05356642" z3="4.16204997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.94563364" y3="-2.0257566" z3="6.04631258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.05584694" y3="-1.3045036" z3="7.58597812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.58805341" y3="-2.28416647" z3="7.37439308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.52459233" y3="-1.42320158" z3="8.58075905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97356918" y3="-0.22537863" z3="7.63763742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44542066" y3="0.77181167" z3="7.7247623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42774892" y3="-0.21852318" z3="6.67642044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00111163" y3="-0.41057467" z3="8.80067692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54356598" y3="-1.36775903" z3="8.6773818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.58195279" y3="-0.50898445" z3="9.73528016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.00862757" y3="0.72953376" z3="8.97020755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.59003788" y3="0.55299502" z3="9.89492436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.45461094" y3="1.67521307" z3="9.13447279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97140373" y3="0.90590662" z3="7.7978206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.44276979" y3="1.19101546" z3="6.8738402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.71233813" y3="1.69641366" z3="8.00868225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.52293341" y3="-0.02810048" z3="7.59364312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.2961725" y3="-3.00025471" z3="6.81920549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.58463503" y3="-2.48646867" z3="7.79049648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.11305323" y3="-1.01922898" z3="6.5374018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.89688887" y3="-0.2028033" z3="5.83872974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.5697969" y3="3.28298631" z3="8.1972819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.28426898" y3="3.58631891" z3="8.98221471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.45189996" y3="4.1313078" z3="7.50218911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.59371074" y3="3.10907033" z3="8.68407225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.04759146" y3="2.02989349" z3="7.4675924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.00263496" y3="2.24009355" z3="6.95073985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.32100624" y3="1.77267324" z3="6.67773113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.23242891" y3="0.84641661" z3="8.41144849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99406147" y3="1.10533113" z3="9.1735384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.3132723" y3="0.63363658" z3="8.98367924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.7406811" y3="-0.43770119" z3="7.79413173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.8602266" y3="-1.45671393" z3="8.54603828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49158158" y3="-0.28327952" z3="6.9873709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8587,-2.1669,1.5761;-5.1362,-1.1762,1.9654;-5.4145,-2.3132,.633;-3.7787,-2.1493,1.3301;-5.175,-3.2818,2.5733;-4.9872,-4.2575,2.0966;-6.2561,-3.2589,2.8214;-4.3659,-3.2214,3.8707;-3.2865,-3.2945,3.6373;-4.6122,-4.0946,4.497;-4.6163,-1.9536,4.7005;-5.7049,-1.8564,4.8748;-4.2761,-1.0536,4.162;-3.9456,-2.0258,6.0463;-2.0558,-1.3045,7.586;-1.5881,-2.2842,7.3744;-2.5246,-1.4232,8.5808;-.9736,-.2254,7.6376;-1.4454,.7718,7.7248;-.4277,-.2185,6.6764;.0011,-.4106,8.8007;.5436,-1.3678,8.6774;-.582,-.509,9.7353;1.0086,.7295,8.9702;1.59,.553,9.8949;.4546,1.6752,9.1345;1.9714,.9059,7.7978;1.4428,1.191,6.8738;2.7123,1.6964,8.0087;2.5229,-.0281,7.5936;-4.2962,-3.0003,6.8192;-4.5846,-2.4865,7.7905;-3.1131,-1.0192,6.5374;-2.8969,-.2028,5.8387;-3.5698,3.283,8.1973;-4.2843,3.5863,8.9822;-3.4519,4.1313,7.5022;-2.5937,3.1091,8.6841;-4.0476,2.0299,7.4676;-5.0026,2.2401,6.9507;-3.321,1.7727,6.6777;-4.2324,.8464,8.4114;-4.9941,1.1053,9.1735;-3.3133,.6336,8.9837;-4.7407,-.4377,7.7941;-4.8602,-1.4567,8.546;-5.4916,-.2833,6.9874;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263079459536</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008839866371 0.001197287635 0.030126054876 0.008420553842</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119336796 -0.002594245 0.000185137 0.000220802 0.000315937 0.000814132 0.000981492 0.001054695 0.001821069 0.002448153 0.002743137 0.003340069 0.003838992 0.004878644 0.005039813 0.006106128 0.006624297 0.007805424 0.009420154 0.011770049 0.012491629 0.012747123 0.014539087 0.015319980 0.018996375 0.019779030 0.023582030 0.024244392 0.027618534 0.029577891 0.030242859 0.035358943 0.039124650 0.040316296 0.042015865 0.043795913 0.045694112 0.047758933 0.049752132 0.050840254 0.052826551 0.053381845 0.053863307 0.056941159 0.058636589 0.059411059 0.060932797 0.065246643 0.065878619 0.066760297 0.069383115 0.074206617 0.076562838 0.077055773 0.077603576 0.078882367 0.081692491 0.084405765 0.089256347 0.093234242 0.097688187 0.103452459 0.104804051 0.108354748 0.111051506 0.113765020 0.114638798 0.116449477 0.117739370 0.129671432 0.136670017 0.138962330 0.142689394 0.145028941 0.147368545 0.150947905 0.154955561 0.162446323 0.168421460 0.169746523 0.174798622 0.188192033 0.194040940 0.197846388 0.207335497 0.209494011 0.210978028 0.222187180 0.231856943 0.245929779 0.257665175 0.281860432 0.298573719 0.319258797 0.359946140 0.382797904 0.392901531 0.434468528 0.488940544 0.549605950 0.553901424 0.607459923 0.609541996 0.622334250 0.665367642 0.722442077 0.759404970 0.768833466 0.770669192 0.774144999 0.780154421 0.780695678 0.792390257 0.803331899 0.806457419 0.826193334 0.836365876 0.841541728 0.849586934 0.851439892 0.854577440 0.884577963 0.895805083 0.901917912 0.904865418 0.910129124 0.920149801 0.921991931 0.926474546 0.933987874 0.965125298 0.978173820 1.070715145 1.103150442 1.286898895</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">60</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.85916341" y3="-2.16492644" z3="1.57895114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.14106197" y3="-1.16981916" z3="1.97288429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.41105776" y3="-2.31240147" z3="0.6356051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.78257612" y3="-2.13258243" z3="1.3368756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.16379436" y3="-3.28112993" z3="2.5754113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.9703247" y3="-4.2586213" z3="2.09407982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.24108737" y3="-3.27411475" z3="2.82055449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.35366008" y3="-3.2167661" z3="3.87215848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.27417643" y3="-3.28004673" z3="3.6389529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.59465648" y3="-4.09332877" z3="4.49767988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.6155607" y3="-1.95421493" z3="4.70330782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70638643" y3="-1.86315123" z3="4.87679533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.28174534" y3="-1.0513696" z3="4.16707388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.94775394" y3="-2.02318058" z3="6.05031727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.0598435" y3="-1.30221115" z3="7.59125768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.5942952" y3="-2.28331886" z3="7.38138237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.52876151" y3="-1.4180488" z3="8.58627016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97470486" y3="-0.22597288" z3="7.64190682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44190531" y3="0.77191624" z3="7.7376802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43342862" y3="-0.21528816" z3="6.67756123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00628528" y3="-0.41951088" z3="8.79751387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54639416" y3="-1.37745793" z3="8.66536229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.57211757" y3="-0.52177836" z3="9.73515801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.01728308" y3="0.71880916" z3="8.96668511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.60765502" y3="0.53127914" z3="9.87983356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.47197515" y3="1.66422385" z3="9.14509334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97343673" y3="0.89709927" z3="7.78830883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.44252384" y3="1.18388031" z3="6.8611172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.71982328" y3="1.68171495" z3="7.99826208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.52475344" y3="-0.04005225" z3="7.58154079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29861649" y3="-2.99714009" z3="6.82376962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.58739261" y3="-2.48309808" z3="7.79444093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.11597637" y3="-1.01618431" z3="6.54178753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.89902239" y3="-0.19977041" z3="5.84328217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.59034673" y3="3.29178823" z3="8.19283063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.31439504" y3="3.59477234" z3="8.97027326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.46933015" y3="4.1375958" z3="7.49517625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.61740682" y3="3.12406887" z3="8.69025108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.05113706" y3="2.03215343" z3="7.46445532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.00122561" y3="2.2325598" z3="6.93631689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.31382256" y3="1.77749539" z3="6.6848033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.23752755" y3="0.8513525" z3="8.41123501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00108693" y3="1.1115802" z3="9.17085891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.31951195" y3="0.64049138" z3="8.98602586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.74418709" y3="-0.43437319" z3="7.7960244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.86369288" y3="-1.45202151" z3="8.54953742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49487413" y3="-0.28156327" z3="6.9887024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8592,-2.1649,1.579;-5.1411,-1.1698,1.9729;-5.4111,-2.3124,.6356;-3.7826,-2.1326,1.3369;-5.1638,-3.2811,2.5754;-4.9703,-4.2586,2.0941;-6.2411,-3.2741,2.8206;-4.3537,-3.2168,3.8722;-3.2742,-3.28,3.639;-4.5947,-4.0933,4.4977;-4.6156,-1.9542,4.7033;-5.7064,-1.8632,4.8768;-4.2817,-1.0514,4.1671;-3.9478,-2.0232,6.0503;-2.0598,-1.3022,7.5913;-1.5943,-2.2833,7.3814;-2.5288,-1.418,8.5863;-.9747,-.226,7.6419;-1.4419,.7719,7.7377;-.4334,-.2153,6.6776;.0063,-.4195,8.7975;.5464,-1.3775,8.6654;-.5721,-.5218,9.7352;1.0173,.7188,8.9667;1.6077,.5313,9.8798;.472,1.6642,9.1451;1.9734,.8971,7.7883;1.4425,1.1839,6.8611;2.7198,1.6817,7.9983;2.5248,-.0401,7.5815;-4.2986,-2.9971,6.8238;-4.5874,-2.4831,7.7944;-3.116,-1.0162,6.5418;-2.899,-.1998,5.8433;-3.5903,3.2918,8.1928;-4.3144,3.5948,8.9703;-3.4693,4.1376,7.4952;-2.6174,3.1241,8.6903;-4.0511,2.0322,7.4645;-5.0012,2.2326,6.9363;-3.3138,1.7775,6.6848;-4.2375,.8514,8.4112;-5.0011,1.1116,9.1709;-3.3195,.6405,8.986;-4.7442,-.4344,7.796;-4.8637,-1.452,8.5495;-5.4949,-.2816,6.9887;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263129264454</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005373334184 0.000844832394 0.031242661760 0.008421765948</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119337042 -0.001594980 0.000192791 0.000227013 0.000315724 0.000820222 0.001051033 0.001074949 0.001825894 0.002453942 0.002751930 0.003340158 0.003936602 0.004923727 0.005042996 0.006106129 0.006631500 0.007818764 0.009422780 0.011770115 0.012506194 0.012751594 0.014540618 0.015324129 0.018996484 0.019779462 0.023605152 0.024247123 0.027619125 0.029606187 0.030244563 0.036147785 0.039142807 0.040338918 0.042019780 0.043796564 0.045695134 0.047762063 0.049865125 0.050844617 0.052828539 0.053384476 0.053885914 0.056941184 0.058638487 0.059471079 0.060933211 0.065248225 0.065881077 0.066763197 0.069393066 0.074208909 0.076567299 0.077068005 0.077606562 0.078889278 0.081693332 0.084414703 0.089268900 0.093255746 0.097891030 0.103723716 0.104933671 0.108355893 0.111060149 0.113820799 0.114649323 0.116464209 0.117764996 0.129710035 0.136671850 0.139318949 0.142693942 0.145028123 0.147543936 0.150965434 0.154957266 0.162659537 0.168421872 0.170170364 0.174816667 0.188209326 0.194086038 0.197859641 0.207340474 0.209506054 0.210984703 0.222198656 0.231859269 0.246119182 0.257814516 0.281899181 0.298574418 0.319261505 0.359946506 0.382819770 0.392932068 0.434641688 0.489082201 0.549878524 0.554049869 0.607551424 0.610874769 0.622372450 0.665374146 0.722486911 0.759728914 0.768885152 0.770685375 0.774171623 0.780155129 0.781225951 0.792393111 0.803348203 0.806580780 0.826207733 0.836372402 0.841990182 0.849587072 0.851594565 0.854588436 0.884902408 0.896348693 0.901930368 0.904983367 0.910135748 0.920171556 0.921993137 0.926485909 0.933999915 0.966036098 0.980949730 1.070733335 1.103150849 1.286900780</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">61</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.85551835" y3="-2.159271" z3="1.58370574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.14969225" y3="-1.17230855" z3="1.97850851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.40668902" y3="-2.31141575" z3="0.63976269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.77775894" y3="-2.11781381" z3="1.33998895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.15119785" y3="-3.28292648" z3="2.57645657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.94575802" y3="-4.25406887" z3="2.09424237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.23067539" y3="-3.28414952" z3="2.8222651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.34332521" y3="-3.21383694" z3="3.87447814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.26259723" y3="-3.26912818" z3="3.64236229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.5774449" y3="-4.09310419" z3="4.497551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61499742" y3="-1.95285819" z3="4.70718729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70603731" y3="-1.87025844" z3="4.87769038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.28522734" y3="-1.04699888" z3="4.17316925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.94927137" y3="-2.02085727" z3="6.05518649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06333806" y3="-1.29915172" z3="7.59747869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.60035994" y3="-2.28188128" z3="7.38961672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.53297058" y3="-1.41189758" z3="8.59254709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97520097" y3="-0.22580277" z3="7.64649816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44062892" y3="0.77295105" z3="7.74957478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44041938" y3="-0.21225335" z3="6.67897686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01265605" y3="-0.42929596" z3="8.79451048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54552133" y3="-1.38894526" z3="8.6535965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.55854222" y3="-0.53367003" z3="9.7355183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0310226" y3="0.70127873" z3="8.96216539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.62579014" y3="0.50867192" z3="9.87510253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.48729907" y3="1.64875717" z3="9.14782043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97712065" y3="0.88505553" z3="7.77681135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.43602331" y3="1.18937548" z3="6.86693986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.72910183" y3="1.66570208" z3="7.98787098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.51503036" y3="-0.05132483" z3="7.55029813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30100271" y3="-2.99447811" z3="6.82882816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.59014512" y3="-2.480191" z3="7.7987727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.11837075" y3="-1.01333189" z3="6.54681042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90091288" y3="-0.19744409" z3="5.84795384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.60619501" y3="3.29964727" z3="8.18865984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.33556499" y3="3.60105115" z3="8.96256401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.48822755" y3="4.14440303" z3="7.48886329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.63422076" y3="3.13895301" z3="8.69078092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.05848572" y3="2.0355425" z3="7.46029526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.00920774" y3="2.23190794" z3="6.9282621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.31711058" y3="1.78122206" z3="6.68241368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.24319479" y3="0.85656673" z3="8.40970082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00766607" y3="1.11792806" z3="9.16809105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.32513636" y3="0.64842927" z3="8.98538489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.74811328" y3="-0.43122986" z3="7.79751193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.86718883" y3="-1.44744072" z3="8.55298876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49865559" y3="-0.28077118" z3="6.98958915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8555,-2.1593,1.5837;-5.1497,-1.1723,1.9785;-5.4067,-2.3114,.6398;-3.7778,-2.1178,1.34;-5.1512,-3.2829,2.5765;-4.9458,-4.2541,2.0942;-6.2307,-3.2841,2.8223;-4.3433,-3.2138,3.8745;-3.2626,-3.2691,3.6424;-4.5774,-4.0931,4.4976;-4.615,-1.9529,4.7072;-5.706,-1.8703,4.8777;-4.2852,-1.047,4.1732;-3.9493,-2.0209,6.0552;-2.0633,-1.2992,7.5975;-1.6004,-2.2819,7.3896;-2.533,-1.4119,8.5925;-.9752,-.2258,7.6465;-1.4406,.773,7.7496;-.4404,-.2123,6.679;.0127,-.4293,8.7945;.5455,-1.3889,8.6536;-.5585,-.5337,9.7355;1.031,.7013,8.9622;1.6258,.5087,9.8751;.4873,1.6488,9.1478;1.9771,.8851,7.7768;1.436,1.1894,6.8669;2.7291,1.6657,7.9879;2.515,-.0513,7.5503;-4.301,-2.9945,6.8288;-4.5901,-2.4802,7.7988;-3.1184,-1.0133,6.5468;-2.9009,-.1974,5.848;-3.6062,3.2996,8.1887;-4.3356,3.6011,8.9626;-3.4882,4.1444,7.4889;-2.6342,3.139,8.6908;-4.0585,2.0355,7.4603;-5.0092,2.2319,6.9283;-3.3171,1.7812,6.6824;-4.2432,.8566,8.4097;-5.0077,1.1179,9.1681;-3.3251,.6484,8.9854;-4.7481,-.4312,7.7975;-4.8672,-1.4474,8.553;-5.4987,-.2808,6.9896;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263165170029</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003843634263 0.000665386972 0.030804002056 0.008423286323</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119337158 -0.000975722 0.000194844 0.000228725 0.000325394 0.000828957 0.001056323 0.001212782 0.001831948 0.002493851 0.002759194 0.003340475 0.003955069 0.004957351 0.005052574 0.006106179 0.006645092 0.007835460 0.009427340 0.011770189 0.012511271 0.012750314 0.014544423 0.015330592 0.018996641 0.019780928 0.023627863 0.024250066 0.027623419 0.029609351 0.030244553 0.036728677 0.039148287 0.040350827 0.042025375 0.043796830 0.045696844 0.047763889 0.049986162 0.050850954 0.052829232 0.053385448 0.053893100 0.056943024 0.058641080 0.059512369 0.060933392 0.065250633 0.065882164 0.066779746 0.069398280 0.074209237 0.076570088 0.077075623 0.077627517 0.078889011 0.081698432 0.084421319 0.089310873 0.093259452 0.098063712 0.103778161 0.105023268 0.108355843 0.111066320 0.113896441 0.114649858 0.116463577 0.117765616 0.129736117 0.136682639 0.139499618 0.142694527 0.145034170 0.147620672 0.150981235 0.154960344 0.162723932 0.168424060 0.170306159 0.174843701 0.188210080 0.194107723 0.197889321 0.207352164 0.209527015 0.210992738 0.222369747 0.231889765 0.246259721 0.257832823 0.281930273 0.298638696 0.319267996 0.359946589 0.382933995 0.392950387 0.434764110 0.489245440 0.550165231 0.554086511 0.607592398 0.612477881 0.622416220 0.665377563 0.722500675 0.760082451 0.768983484 0.770685641 0.774222755 0.780157111 0.781439202 0.792453143 0.803362629 0.806718963 0.826209210 0.836384624 0.842237736 0.849591036 0.851650063 0.854707898 0.885203996 0.896510356 0.901986928 0.905087616 0.910137453 0.920185995 0.921995828 0.926486856 0.934011744 0.966136508 0.981811343 1.070741615 1.103151090 1.286901451</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.85179302" y3="-2.15429085" z3="1.58740132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.15461433" y3="-1.1691041" z3="1.98486602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.39975895" y3="-2.30785381" z3="0.6422454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.77457456" y3="-2.1016183" z3="1.34662273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.13820976" y3="-3.28221371" z3="2.57720715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.92425201" y3="-4.25257647" z3="2.0927796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.21721306" y3="-3.29501673" z3="2.82060765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.33355011" y3="-3.20889877" z3="3.8764595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.25237093" y3="-3.25465042" z3="3.6461935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.56241151" y3="-4.09126967" z3="4.49842638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61706742" y3="-1.95230875" z3="4.71102994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70922778" y3="-1.87776522" z3="4.87996123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.29246308" y3="-1.0429702" z3="4.1795804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.95268885" y3="-2.01846665" z3="6.05986566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06717709" y3="-1.29741434" z3="7.60232117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.60715015" y3="-2.28194129" z3="7.39662365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.53628688" y3="-1.40642863" z3="8.59794673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97590899" y3="-0.22777382" z3="7.64825566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43738703" y3="0.77220684" z3="7.75578569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44509312" y3="-0.21391369" z3="6.67831853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01668521" y3="-0.43690242" z3="8.7918709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54778717" y3="-1.39821977" z3="8.64580183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.55172123" y3="-0.54216343" z3="9.73541611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.03984327" y3="0.69071637" z3="8.95811113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.64300337" y3="0.4871203" z3="9.85988207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.5052093" y3="1.63870719" z3="9.15626937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97739036" y3="0.87654208" z3="7.76617955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.43345166" y3="1.18560468" z3="6.85476872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.7365636" y3="1.64919009" z3="7.97509378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.51313321" y3="-0.06320132" z3="7.53327248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.3043121" y3="-2.99182243" z3="6.83395677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.59253009" y3="-2.47749944" z3="7.80367968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.12176491" y3="-1.01091755" z3="6.55152294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90394832" y3="-0.19499948" z3="5.85273748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.62555672" y3="3.30742968" z3="8.18338394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.36636899" y3="3.60896294" z3="8.94328345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.50138738" y3="4.14808041" z3="7.48043583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.66128773" y3="3.15654801" z3="8.69926017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.06134368" y3="2.03702945" z3="7.45910518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.00623243" y3="2.22246758" z3="6.91681056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.31082778" y3="1.7850569" z3="6.6914711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.24747634" y3="0.86072079" z3="8.41147385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01317156" y3="1.12329204" z3="9.16813758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.3299994" y3="0.65419377" z3="8.98877154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.75142386" y3="-0.4286256" z3="7.80114192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.86969847" y3="-1.44413477" z3="8.55778368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.50230161" y3="-0.2795702" z3="6.99323231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8518,-2.1543,1.5874;-5.1546,-1.1691,1.9849;-5.3998,-2.3079,.6422;-3.7746,-2.1016,1.3466;-5.1382,-3.2822,2.5772;-4.9243,-4.2526,2.0928;-6.2172,-3.295,2.8206;-4.3336,-3.2089,3.8765;-3.2524,-3.2547,3.6462;-4.5624,-4.0913,4.4984;-4.6171,-1.9523,4.711;-5.7092,-1.8778,4.88;-4.2925,-1.043,4.1796;-3.9527,-2.0185,6.0599;-2.0672,-1.2974,7.6023;-1.6072,-2.2819,7.3966;-2.5363,-1.4064,8.5979;-.9759,-.2278,7.6483;-1.4374,.7722,7.7558;-.4451,-.2139,6.6783;.0167,-.4369,8.7919;.5478,-1.3982,8.6458;-.5517,-.5422,9.7354;1.0398,.6907,8.9581;1.643,.4871,9.8599;.5052,1.6387,9.1563;1.9774,.8765,7.7662;1.4335,1.1856,6.8548;2.7366,1.6492,7.9751;2.5131,-.0632,7.5333;-4.3043,-2.9918,6.834;-4.5925,-2.4775,7.8037;-3.1218,-1.0109,6.5515;-2.9039,-.195,5.8527;-3.6256,3.3074,8.1834;-4.3664,3.609,8.9433;-3.5014,4.1481,7.4804;-2.6613,3.1565,8.6993;-4.0613,2.037,7.4591;-5.0062,2.2225,6.9168;-3.3108,1.7851,6.6915;-4.2475,.8607,8.4115;-5.0132,1.1233,9.1681;-3.33,.6542,8.9888;-4.7514,-.4286,7.8011;-4.8697,-1.4441,8.5578;-5.5023,-.2796,6.9932;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263196733106</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002974074155 0.000481163658 0.028444518758 0.008422508685</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119337162 -0.000612491 0.000200504 0.000237615 0.000326209 0.000835118 0.001061558 0.001363591 0.001833987 0.002585885 0.002764471 0.003344022 0.003958048 0.004969402 0.005070869 0.006106557 0.006664495 0.007853238 0.009434391 0.011770869 0.012514434 0.012750174 0.014555305 0.015333322 0.018997228 0.019781895 0.023639733 0.024252941 0.027634994 0.029611125 0.030246658 0.037000907 0.039147789 0.040351481 0.042027761 0.043796977 0.045697924 0.047764600 0.050075698 0.050861862 0.052829671 0.053386940 0.053893440 0.056945957 0.058644504 0.059535844 0.060934239 0.065259713 0.065887702 0.066797928 0.069399232 0.074210242 0.076574365 0.077078365 0.077657681 0.078890647 0.081705357 0.084440684 0.089330428 0.093259353 0.098165414 0.103797042 0.105049225 0.108355977 0.111073167 0.113948014 0.114664410 0.116464311 0.117767320 0.129751745 0.136708049 0.139562925 0.142694587 0.145041492 0.147661585 0.150993497 0.154971193 0.162726977 0.168431944 0.170337861 0.174894915 0.188235343 0.194117074 0.197936684 0.207361321 0.209546669 0.210993728 0.222639699 0.231889361 0.246317901 0.257859616 0.281946118 0.298707269 0.319300317 0.359946543 0.383031341 0.393032066 0.434812948 0.489326182 0.550448681 0.554086265 0.607642931 0.613666928 0.622457265 0.665378256 0.722505564 0.760263046 0.769074528 0.770686220 0.774267916 0.780157262 0.781451077 0.792525598 0.803364426 0.806782463 0.826210281 0.836387724 0.842408116 0.849605759 0.851686191 0.854872320 0.885395059 0.896592393 0.902060005 0.905123933 0.910146884 0.920216633 0.921997207 0.926495702 0.934049614 0.966151292 0.981997835 1.070743547 1.103154361 1.286904678</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">63</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.84783901" y3="-2.14948139" z3="1.59250934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.16065807" y3="-1.16895097" z3="1.99241456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.39321314" y3="-2.3058306" z3="0.64613035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.7706852" y3="-2.08619725" z3="1.35298248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.12480373" y3="-3.28313092" z3="2.57821987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.90049904" y3="-4.24861157" z3="2.0909418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.20420849" y3="-3.30641027" z3="2.82048023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.32184971" y3="-3.20583375" z3="3.87902287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23986242" y3="-3.242373" z3="3.6502408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.54384437" y3="-4.09114975" z3="4.49812353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61677617" y3="-1.95297671" z3="4.71538959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70965372" y3="-1.88698204" z3="4.88188479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.29770709" y3="-1.04070086" z3="4.18587259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.95524475" y3="-2.01664103" z3="6.06531542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.07141684" y3="-1.29486427" z3="7.60872434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.61260619" y3="-2.28037716" z3="7.40351618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54176696" y3="-1.40264521" z3="8.60435437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97785076" y3="-0.2267135" z3="7.65473486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43620226" y3="0.77336659" z3="7.77296896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45408479" y3="-0.20701826" z3="6.68120219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02276328" y3="-0.44729054" z3="8.78793383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.5471142" y3="-1.40912267" z3="8.63053916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.53665089" y3="-0.55724044" z3="9.73521351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.05142093" y3="0.67459573" z3="8.95322604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.66109586" y3="0.46423805" z3="9.85160774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51905421" y3="1.62308157" z3="9.16208385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97819105" y3="0.86661431" z3="7.75399888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.42469832" y3="1.18941313" z3="6.85561008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.74295008" y3="1.63458006" z3="7.96344983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.50307849" y3="-0.07297388" z3="7.50482796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30798199" y3="-2.98904262" z3="6.84017135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.59647757" y3="-2.47388467" z3="7.80897738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.12505809" y3="-1.00846377" z3="6.55672566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90642825" y3="-0.19339606" z3="5.85731889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.63958944" y3="3.31492756" z3="8.17845245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.38266622" y3="3.61514173" z3="8.94046706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.52001855" y3="4.15548055" z3="7.47371586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.67256513" y3="3.16693188" z3="8.69526676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.06792454" y3="2.04045306" z3="7.45387995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.01239332" y3="2.22197459" z3="6.90659774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.31244411" y3="1.78860315" z3="6.68951681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.25352036" y3="0.86652872" z3="8.40938118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02058204" y3="1.13079127" z3="9.16416562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.33660813" y3="0.66273071" z3="8.9884687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.75570735" y3="-0.42500651" z3="7.80267958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.87396476" y3="-1.43829453" z3="8.56192693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.506497" y3="-0.27851119" z3="6.99411992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8478,-2.1495,1.5925;-5.1607,-1.169,1.9924;-5.3932,-2.3058,.6461;-3.7707,-2.0862,1.353;-5.1248,-3.2831,2.5782;-4.9005,-4.2486,2.0909;-6.2042,-3.3064,2.8205;-4.3218,-3.2058,3.879;-3.2399,-3.2424,3.6502;-4.5438,-4.0911,4.4981;-4.6168,-1.953,4.7154;-5.7097,-1.887,4.8819;-4.2977,-1.0407,4.1859;-3.9552,-2.0166,6.0653;-2.0714,-1.2949,7.6087;-1.6126,-2.2804,7.4035;-2.5418,-1.4026,8.6044;-.9779,-.2267,7.6547;-1.4362,.7734,7.773;-.4541,-.207,6.6812;.0228,-.4473,8.7879;.5471,-1.4091,8.6305;-.5367,-.5572,9.7352;1.0514,.6746,8.9532;1.6611,.4642,9.8516;.5191,1.6231,9.1621;1.9782,.8666,7.754;1.4247,1.1894,6.8556;2.743,1.6346,7.9634;2.5031,-.073,7.5048;-4.308,-2.989,6.8402;-4.5965,-2.4739,7.809;-3.1251,-1.0085,6.5567;-2.9064,-.1934,5.8573;-3.6396,3.3149,8.1785;-4.3827,3.6151,8.9405;-3.52,4.1555,7.4737;-2.6726,3.1669,8.6953;-4.0679,2.0405,7.4539;-5.0124,2.222,6.9066;-3.3124,1.7886,6.6895;-4.2535,.8665,8.4094;-5.0206,1.1308,9.1642;-3.3366,.6627,8.9885;-4.7557,-.425,7.8027;-4.874,-1.4383,8.5619;-5.5065,-.2785,6.9941;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263222396608</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001576367131 0.000361326395 0.025961232760 0.008419101255</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119337519 -0.000363082 0.000218690 0.000237878 0.000371395 0.000839172 0.001069520 0.001449051 0.001834638 0.002715968 0.002780276 0.003351850 0.003955405 0.004971595 0.005091314 0.006108651 0.006674499 0.007862104 0.009441329 0.011770688 0.012514030 0.012757178 0.014567120 0.015333571 0.018997264 0.019783106 0.023642078 0.024256657 0.027647986 0.029634341 0.030257615 0.037072079 0.039154775 0.040353445 0.042027509 0.043797513 0.045698399 0.047765156 0.050126615 0.050867500 0.052829960 0.053388259 0.053896882 0.056949831 0.058647479 0.059538711 0.060937386 0.065266846 0.065895902 0.066822578 0.069402127 0.074211239 0.076583914 0.077079726 0.077696211 0.078895801 0.081706627 0.084459965 0.089346493 0.093263692 0.098190532 0.103800807 0.105051226 0.108355996 0.111080789 0.113965008 0.114670663 0.116466796 0.117776247 0.129758468 0.136722336 0.139573887 0.142694925 0.145042712 0.147667522 0.150996678 0.154977695 0.162741111 0.168450596 0.170363616 0.174921834 0.188296751 0.194120076 0.197979008 0.207381829 0.209581769 0.210996034 0.222951098 0.231943071 0.246348674 0.257884798 0.281953488 0.298871327 0.319309662 0.359946664 0.383120913 0.393231329 0.434812597 0.489340334 0.550599790 0.554129650 0.607687652 0.614069269 0.622492937 0.665385166 0.722507105 0.760273341 0.769091976 0.770691288 0.774315320 0.780159125 0.781457853 0.792604509 0.803370028 0.806869933 0.826222697 0.836392516 0.842444374 0.849622369 0.851687772 0.855067153 0.885395747 0.896595903 0.902193386 0.905124808 0.910148075 0.920245809 0.922019549 0.926497922 0.934072274 0.966153864 0.982023099 1.070745350 1.103164364 1.286911609</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">64</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.83933289" y3="-2.14238054" z3="1.59621026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.16300034" y3="-1.16598147" z3="1.9976697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.3799855" y3="-2.30171967" z3="0.64775072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.7620913" y3="-2.06799161" z3="1.36000052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.10934533" y3="-3.28142123" z3="2.57845792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.87453781" y3="-4.24417531" z3="2.08956861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.18918353" y3="-3.31564211" z3="2.81713729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.31200081" y3="-3.20052039" z3="3.88180395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22887835" y3="-3.22723732" z3="3.65629314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.52913707" y3="-4.08969604" z3="4.49836491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62015118" y3="-1.95192183" z3="4.72072071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.71406087" y3="-1.89587046" z3="4.8850557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.3071764" y3="-1.03524285" z3="4.19466101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.95986678" y3="-2.01468904" z3="6.07139133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.07602383" y3="-1.29266506" z3="7.61438365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.62166467" y3="-2.28047108" z3="7.41321819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.544259" y3="-1.39426301" z3="8.61085794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97887224" y3="-0.22947626" z3="7.65446374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43382142" y3="0.77222129" z3="7.77365986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45889239" y3="-0.21225321" z3="6.67908241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02521369" y3="-0.45338772" z3="8.7846026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54604127" y3="-1.41784193" z3="8.62510634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.53259496" y3="-0.56098991" z3="9.73413851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.06049045" y3="0.66405979" z3="8.94563701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.67520623" y3="0.44709942" z3="9.83683706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.53648196" y3="1.61484264" z3="9.16096213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.9807351" y3="0.8546666" z3="7.74051013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.42463199" y3="1.18445349" z3="6.84637698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.75275614" y3="1.61628298" z3="7.94677969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.49818533" y3="-0.08794209" z3="7.48433457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31235474" y3="-2.98713693" z3="6.84639754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.59964875" y3="-2.47222151" z3="7.81534466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.12975444" y3="-1.006349" z3="6.56262837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91128418" y3="-0.19133816" z3="5.86303349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.65594673" y3="3.3209306" z3="8.17379612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.40732353" y3="3.62169833" z3="8.92335176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.53184297" y3="4.15750701" z3="7.46594996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.69617492" y3="3.1823577" z3="8.70087625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.07376162" y3="2.04161614" z3="7.45411672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.01595515" y3="2.21606873" z3="6.9023543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.31426873" y3="1.79090503" z3="6.69446693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.25848912" y3="0.86989875" z3="8.41243244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02560181" y3="1.13510673" z3="9.16671339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.34112958" y3="0.66792863" z3="8.99156163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.7601607" y3="-0.42319114" z3="7.80802426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.87691876" y3="-1.43605693" z3="8.56838749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.51173381" y3="-0.27823277" z3="6.99987994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8393,-2.1424,1.5962;-5.163,-1.166,1.9977;-5.38,-2.3017,.6478;-3.7621,-2.068,1.36;-5.1093,-3.2814,2.5785;-4.8745,-4.2442,2.0896;-6.1892,-3.3156,2.8171;-4.312,-3.2005,3.8818;-3.2289,-3.2272,3.6563;-4.5291,-4.0897,4.4984;-4.6202,-1.9519,4.7207;-5.7141,-1.8959,4.8851;-4.3072,-1.0352,4.1947;-3.9599,-2.0147,6.0714;-2.076,-1.2927,7.6144;-1.6217,-2.2805,7.4132;-2.5443,-1.3943,8.6109;-.9789,-.2295,7.6545;-1.4338,.7722,7.7737;-.4589,-.2123,6.6791;.0252,-.4534,8.7846;.546,-1.4178,8.6251;-.5326,-.561,9.7341;1.0605,.6641,8.9456;1.6752,.4471,9.8368;.5365,1.6148,9.161;1.9807,.8547,7.7405;1.4246,1.1845,6.8464;2.7528,1.6163,7.9468;2.4982,-.0879,7.4843;-4.3124,-2.9871,6.8464;-4.5996,-2.4722,7.8153;-3.1298,-1.0063,6.5626;-2.9113,-.1913,5.863;-3.6559,3.3209,8.1738;-4.4073,3.6217,8.9234;-3.5318,4.1575,7.4659;-2.6962,3.1824,8.7009;-4.0738,2.0416,7.4541;-5.016,2.2161,6.9024;-3.3143,1.7909,6.6945;-4.2585,.8699,8.4124;-5.0256,1.1351,9.1667;-3.3411,.6679,8.9916;-4.7602,-.4232,7.808;-4.8769,-1.4361,8.5684;-5.5117,-.2782,6.9999;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263242963863</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000962442746 0.000306227040 0.028201915557 0.008425012577</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119337862 -0.000371183 0.000233351 0.000266012 0.000498694 0.000842251 0.001088434 0.001486000 0.001840813 0.002770300 0.002862285 0.003358602 0.003958248 0.004973032 0.005115685 0.006109482 0.006679934 0.007862112 0.009444945 0.011770698 0.012513499 0.012771067 0.014577954 0.015333535 0.018997285 0.019783700 0.023642073 0.024259846 0.027652958 0.029668400 0.030275969 0.037073654 0.039168996 0.040358758 0.042028531 0.043798666 0.045698419 0.047765856 0.050149109 0.050873744 0.052830283 0.053393087 0.053900816 0.056951984 0.058647974 0.059549905 0.060941112 0.065273437 0.065902778 0.066836909 0.069404865 0.074211971 0.076615006 0.077081753 0.077728325 0.078898454 0.081706851 0.084480605 0.089347399 0.093269354 0.098192345 0.103804427 0.105052346 0.108356112 0.111084142 0.113964298 0.114672313 0.116469223 0.117788719 0.129758978 0.136724374 0.139573677 0.142700718 0.145091935 0.147681090 0.150997266 0.154981572 0.162781444 0.168466679 0.170383602 0.174937138 0.188348769 0.194121311 0.198028917 0.207384194 0.209585034 0.210997921 0.223161698 0.231952870 0.246368737 0.257946939 0.281957016 0.298926233 0.319361810 0.359946818 0.383170955 0.393354186 0.434816137 0.489343614 0.550633843 0.554223423 0.607730549 0.614133874 0.622498741 0.665401211 0.722515715 0.760274286 0.769092221 0.770699655 0.774341547 0.780170183 0.781486124 0.792652458 0.803373531 0.806926395 0.826235565 0.836428220 0.842495787 0.849657871 0.851690981 0.855142868 0.885449296 0.896609100 0.902287598 0.905217365 0.910160642 0.920246379 0.922026708 0.926503459 0.934099550 0.966155420 0.982026102 1.070745998 1.103172960 1.286915834</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">65</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.83487748" y3="-2.13837296" z3="1.60127702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.16794423" y3="-1.1658206" z3="2.00414623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.3718759" y3="-2.29916295" z3="0.65101953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.75788105" y3="-2.0542423" z3="1.36891824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.09703007" y3="-3.28202358" z3="2.57942978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.85320222" y3="-4.24133814" z3="2.08886628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.17704937" y3="-3.32558084" z3="2.81534887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.30268363" y3="-3.19792009" z3="3.88475048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.21922964" y3="-3.21625685" z3="3.66218695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.51400432" y3="-4.0895437" z3="4.498629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.621493" y3="-1.95346178" z3="4.7247753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.71554156" y3="-1.90537368" z3="4.88668087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.31375869" y3="-1.03458607" z3="4.2005801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.96349467" y3="-2.01328874" z3="6.0765488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.0800649" y3="-1.29216037" z3="7.61942463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.62629524" y3="-2.28086217" z3="7.41761817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.55030702" y3="-1.39374925" z3="8.6159762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98072351" y3="-0.22991864" z3="7.66052083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43341665" y3="0.77199036" z3="7.79125404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46760915" y3="-0.20649052" z3="6.68084096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03306689" y3="-0.46500487" z3="8.78069719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.551362" y3="-1.42829211" z3="8.60823521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.51469493" y3="-0.5802498" z3="9.7342855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.07011973" y3="0.64889445" z3="8.94276056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.69560731" y3="0.42225824" z3="9.82655033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.54768199" y3="1.59718668" z3="9.17434209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97547982" y3="0.8509789" z3="7.72936814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.40834547" y3="1.19190266" z3="6.84391547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.75157026" y3="1.60708738" z3="7.93616828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.48883182" y3="-0.08953537" z3="7.45613266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31745981" y3="-2.98408357" z3="6.8529864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.6045031" y3="-2.46757088" z3="7.82060172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.13278141" y3="-1.00502822" z3="6.56685915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91293762" y3="-0.19113354" z3="5.8664609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.66832645" y3="3.32845204" z3="8.1691633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.42638104" y3="3.62947664" z3="8.91545213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.54308446" y3="4.16344695" z3="7.45900433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.70944058" y3="3.19307029" z3="8.70334712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.0753041" y3="2.04488081" z3="7.44906402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.01362968" y3="2.21354632" z3="6.88786558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.30737955" y3="1.79418036" z3="6.69688977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.26344837" y3="0.8762439" z3="8.41048464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03317395" y3="1.14425177" z3="9.16137953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.3482368" y3="0.67581737" z3="8.99341414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.76389171" y3="-0.41858304" z3="7.80907811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.88154289" y3="-1.42913996" z3="8.57196869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.51485058" y3="-0.27555323" z3="7.00008458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8349,-2.1384,1.6013;-5.1679,-1.1658,2.0041;-5.3719,-2.2992,.651;-3.7579,-2.0542,1.3689;-5.097,-3.282,2.5794;-4.8532,-4.2413,2.0889;-6.177,-3.3256,2.8153;-4.3027,-3.1979,3.8848;-3.2192,-3.2163,3.6622;-4.514,-4.0895,4.4986;-4.6215,-1.9535,4.7248;-5.7155,-1.9054,4.8867;-4.3138,-1.0346,4.2006;-3.9635,-2.0133,6.0765;-2.0801,-1.2922,7.6194;-1.6263,-2.2809,7.4176;-2.5503,-1.3937,8.616;-.9807,-.2299,7.6605;-1.4334,.772,7.7913;-.4676,-.2065,6.6808;.0331,-.465,8.7807;.5514,-1.4283,8.6082;-.5147,-.5802,9.7343;1.0701,.6489,8.9428;1.6956,.4223,9.8266;.5477,1.5972,9.1743;1.9755,.851,7.7294;1.4083,1.1919,6.8439;2.7516,1.6071,7.9362;2.4888,-.0895,7.4561;-4.3175,-2.9841,6.853;-4.6045,-2.4676,7.8206;-3.1328,-1.005,6.5669;-2.9129,-.1911,5.8665;-3.6683,3.3285,8.1692;-4.4264,3.6295,8.9155;-3.5431,4.1634,7.459;-2.7094,3.1931,8.7033;-4.0753,2.0449,7.4491;-5.0136,2.2135,6.8879;-3.3074,1.7942,6.6969;-4.2634,.8762,8.4105;-5.0332,1.1443,9.1614;-3.3482,.6758,8.9934;-4.7639,-.4186,7.8091;-4.8815,-1.4291,8.572;-5.5149,-.2756,7.0001;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263255735727</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001927788447 0.000397021848 0.027528770264 0.008422143020</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119338102 -0.000556695 0.000239111 0.000270826 0.000824931 0.000943871 0.001152437 0.001508151 0.001848331 0.002778701 0.002960638 0.003357975 0.003957128 0.004974863 0.005156370 0.006109662 0.006681909 0.007861062 0.009446320 0.011771244 0.012513432 0.012791130 0.014582064 0.015333906 0.019000802 0.019784005 0.023644730 0.024264218 0.027652790 0.029689811 0.030280124 0.037074808 0.039181790 0.040359796 0.042029104 0.043799845 0.045698465 0.047767892 0.050163600 0.050877841 0.052830514 0.053398869 0.053901169 0.056953544 0.058650657 0.059566998 0.060941445 0.065274645 0.065903723 0.066843649 0.069460954 0.074214385 0.076663488 0.077086108 0.077760717 0.078909103 0.081710683 0.084484992 0.089349480 0.093274014 0.098193079 0.103805929 0.105058186 0.108356217 0.111084482 0.113982908 0.114673447 0.116471037 0.117801174 0.129759578 0.136724865 0.139576928 0.142705237 0.145284008 0.147693429 0.151007080 0.154983184 0.162828201 0.168478671 0.170418416 0.174936814 0.188376608 0.194122520 0.198063343 0.207387236 0.209593192 0.210998919 0.223283138 0.232108574 0.246407460 0.257969880 0.281965385 0.299000175 0.319374190 0.359947928 0.383194634 0.393439694 0.434828150 0.489364324 0.550639358 0.554295924 0.607731765 0.614139477 0.622501063 0.665415023 0.722528607 0.760291252 0.769116329 0.770708201 0.774361761 0.780176667 0.781487106 0.792690502 0.803373539 0.807102934 0.826239540 0.836436781 0.842523176 0.849685263 0.851693709 0.855165436 0.885732269 0.896610529 0.902368261 0.905530748 0.910171561 0.920280378 0.922043878 0.926521457 0.934104600 0.966160353 0.982026427 1.070748163 1.103175337 1.286918804</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">66</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.82435887" y3="-2.13049197" z3="1.60550405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.16790774" y3="-1.16234684" z3="2.0110342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.35618101" y3="-2.29362989" z3="0.65234566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.7468252" y3="-2.03557567" z3="1.37668242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.07987954" y3="-3.28000163" z3="2.57878862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.82567345" y3="-4.23525252" z3="2.08481957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.16040806" y3="-3.33439501" z3="2.81140507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.29128145" y3="-3.19272184" z3="3.88753236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.20646718" y3="-3.20023409" z3="3.6678681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.49750076" y3="-4.08856708" z3="4.49831549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62502534" y3="-1.95355997" z3="4.73112648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72044628" y3="-1.91661462" z3="4.89112816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.32419386" y3="-1.02957939" z3="4.20994977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.9688244" y3="-2.01215935" z3="6.08348411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.08558867" y3="-1.28908818" z3="7.62589226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.63420291" y3="-2.27882471" z3="7.42608298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.55374611" y3="-1.38716699" z3="8.62317398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98432936" y3="-0.22941392" z3="7.66247397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43259808" y3="0.77271906" z3="7.79655734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47652689" y3="-0.20527874" z3="6.68127547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03225993" y3="-0.46880408" z3="8.7761216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54267732" y3="-1.43525404" z3="8.60154556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.51293463" y3="-0.5807304" z3="9.73204656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.07800846" y3="0.64014017" z3="8.93141006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.70384763" y3="0.41077233" z3="9.81119779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.56437002" y3="1.5926435" z3="9.16305883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.98155393" y3="0.83537028" z3="7.71424936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.41452051" y3="1.17963378" z3="6.83395901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.76355851" y3="1.58852052" z3="7.91594457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.48475835" y3="-0.10913097" z3="7.44045794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32246588" y3="-2.98305558" z3="6.86007357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.60864915" y3="-2.46680003" z3="7.82790932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.13898206" y3="-1.00310664" z3="6.57347659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91980634" y3="-0.18953983" z3="5.8725099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.68078644" y3="3.33252748" z3="8.16465635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.43959895" y3="3.63241423" z3="8.90802156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.55812839" y3="4.16607981" z3="7.45262259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.72308296" y3="3.20315246" z3="8.69913302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.08332427" y3="2.04562967" z3="7.44945619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.02111008" y3="2.21003199" z3="6.88741462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.31464788" y3="1.79525128" z3="6.6994063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.26936529" y3="0.87887002" z3="8.4136172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03843117" y3="1.14761023" z3="9.16457792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.35311761" y3="0.68058277" z3="8.99575442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.76949996" y3="-0.41758627" z3="7.81517211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.88552443" y3="-1.42736642" z3="8.5794535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.52161804" y3="-0.27633561" z3="7.00666531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8244,-2.1305,1.6055;-5.1679,-1.1623,2.011;-5.3562,-2.2936,.6523;-3.7468,-2.0356,1.3767;-5.0799,-3.28,2.5788;-4.8257,-4.2353,2.0848;-6.1604,-3.3344,2.8114;-4.2913,-3.1927,3.8875;-3.2065,-3.2002,3.6679;-4.4975,-4.0886,4.4983;-4.625,-1.9536,4.7311;-5.7204,-1.9166,4.8911;-4.3242,-1.0296,4.2099;-3.9688,-2.0122,6.0835;-2.0856,-1.2891,7.6259;-1.6342,-2.2788,7.4261;-2.5537,-1.3872,8.6232;-.9843,-.2294,7.6625;-1.4326,.7727,7.7966;-.4765,-.2053,6.6813;.0323,-.4688,8.7761;.5427,-1.4353,8.6015;-.5129,-.5807,9.732;1.078,.6401,8.9314;1.7038,.4108,9.8112;.5644,1.5926,9.1631;1.9816,.8354,7.7142;1.4145,1.1796,6.834;2.7636,1.5885,7.9159;2.4848,-.1091,7.4405;-4.3225,-2.9831,6.8601;-4.6086,-2.4668,7.8279;-3.139,-1.0031,6.5735;-2.9198,-.1895,5.8725;-3.6808,3.3325,8.1647;-4.4396,3.6324,8.908;-3.5581,4.1661,7.4526;-2.7231,3.2032,8.6991;-4.0833,2.0456,7.4495;-5.0211,2.21,6.8874;-3.3146,1.7953,6.6994;-4.2694,.8789,8.4136;-5.0384,1.1476,9.1646;-3.3531,.6806,8.9958;-4.7695,-.4176,7.8152;-4.8855,-1.4274,8.5795;-5.5216,-.2763,7.0067;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263268661308</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002024374892 0.000413529405 0.028041908432 0.008419017635</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119338113 -0.000517936 0.000240934 0.000276382 0.000840210 0.001081811 0.001406050 0.001588491 0.001847750 0.002791572 0.002974847 0.003362171 0.003955994 0.004977982 0.005181669 0.006111032 0.006683377 0.007860620 0.009448080 0.011771320 0.012512194 0.012800996 0.014581854 0.015336298 0.019005550 0.019784672 0.023646185 0.024275455 0.027655309 0.029691900 0.030281470 0.037083635 0.039188376 0.040360667 0.042029594 0.043801689 0.045698541 0.047770975 0.050168472 0.050880639 0.052830776 0.053407900 0.053912647 0.056954592 0.058661418 0.059619409 0.060943083 0.065282865 0.065909989 0.066842879 0.069619709 0.074218887 0.076718665 0.077089724 0.077784576 0.078928744 0.081718027 0.084487162 0.089351756 0.093273970 0.098192995 0.103808861 0.105061105 0.108356548 0.111088538 0.114044285 0.114674495 0.116472137 0.117812632 0.129763408 0.136726518 0.139582578 0.142707045 0.145614336 0.147728410 0.151032879 0.154985788 0.162836310 0.168480846 0.170439307 0.174954379 0.188379960 0.194124956 0.198089908 0.207403235 0.209595721 0.211000873 0.223352576 0.232228346 0.246537433 0.258021124 0.282013087 0.299027312 0.319402265 0.359950417 0.383200901 0.393461498 0.434827804 0.489377325 0.550709844 0.554319128 0.607754864 0.614179910 0.622554427 0.665418783 0.722533573 0.760291511 0.769166111 0.770716126 0.774372934 0.780177649 0.781522238 0.792717051 0.803379649 0.807315673 0.826239729 0.836443830 0.842589896 0.849744657 0.851720829 0.855169682 0.886018094 0.896621075 0.902418220 0.905969401 0.910232586 0.920392046 0.922045802 0.926589418 0.934112190 0.966165895 0.982027618 1.070758504 1.103176424 1.286919288</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">67</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.81540467" y3="-2.12635116" z3="1.60936838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.16965853" y3="-1.16222347" z3="2.01430023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.34106727" y3="-2.29247657" z3="0.65390857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73829271" y3="-2.02118157" z3="1.3861546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.06552093" y3="-3.27974342" z3="2.57998161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.80109334" y3="-4.23212131" z3="2.08655534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.14623581" y3="-3.34351185" z3="2.80745586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.28283603" y3="-3.18896501" z3="3.89151655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.19746974" y3="-3.18793723" z3="3.676915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.48385368" y3="-4.0875273" z3="4.49909756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62841003" y3="-1.95385019" z3="4.73555019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72391864" y3="-1.92576641" z3="4.89230114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.33361601" y3="-1.02728851" z3="4.21742891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.97447601" y3="-2.01010636" z3="6.08922476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.09077171" y3="-1.28841955" z3="7.63083307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.64416765" y3="-2.28098625" z3="7.43516392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.5579859" y3="-1.38014649" z3="8.62887475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98514884" y3="-0.23407164" z3="7.66245375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43126546" y3="0.76993745" z3="7.80174051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.48271118" y3="-0.2101065" z3="6.67739008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03999842" y3="-0.48042037" z3="8.77059053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.55124808" y3="-1.44600501" z3="8.58663035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.49813514" y3="-0.59767202" z3="9.72991412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.08653833" y3="0.62598905" z3="8.9264811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.72266736" y3="0.3883566" z3="9.79943504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.57390384" y3="1.57607927" z3="9.17261218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97633481" y3="0.83151577" z3="7.70175278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.399977" y3="1.18551411" z3="6.82780428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.76191287" y3="1.57940981" z3="7.9038174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.47756783" y3="-0.11076302" z3="7.41241603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32930007" y3="-2.97972109" z3="6.86688257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.61434467" y3="-2.46246748" z3="7.83378211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.1436731" y3="-1.00144069" z3="6.57849649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.92335402" y3="-0.18860106" z3="5.87698062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.69309034" y3="3.33968081" z3="8.16230673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.4604899" y3="3.64117734" z3="8.89753381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.56538388" y3="4.17021777" z3="7.44763127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.73977388" y3="3.21475735" z3="8.70719782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.0857162" y3="2.04888277" z3="7.4475273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.02086978" y3="2.20855651" z3="6.87813928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.31045228" y3="1.79846102" z3="6.70268462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.27419906" y3="0.88469728" z3="8.41433932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04489207" y3="1.15593909" z3="9.16311772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.35934233" y3="0.6871497" z3="8.99890789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.77410585" y3="-0.41298031" z3="7.81822926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.8906085" y3="-1.42128487" z3="8.58435892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.52599738" y3="-0.27284772" z3="7.0095675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.8154,-2.1264,1.6094;-5.1697,-1.1622,2.0143;-5.3411,-2.2925,.6539;-3.7383,-2.0212,1.3862;-5.0655,-3.2797,2.58;-4.8011,-4.2321,2.0866;-6.1462,-3.3435,2.8075;-4.2828,-3.189,3.8915;-3.1975,-3.1879,3.6769;-4.4839,-4.0875,4.4991;-4.6284,-1.9539,4.7356;-5.7239,-1.9258,4.8923;-4.3336,-1.0273,4.2174;-3.9745,-2.0101,6.0892;-2.0908,-1.2884,7.6308;-1.6442,-2.281,7.4352;-2.558,-1.3801,8.6289;-.9851,-.2341,7.6625;-1.4313,.7699,7.8017;-.4827,-.2101,6.6774;.04,-.4804,8.7706;.5512,-1.446,8.5866;-.4981,-.5977,9.7299;1.0865,.626,8.9265;1.7227,.3884,9.7994;.5739,1.5761,9.1726;1.9763,.8315,7.7018;1.4,1.1855,6.8278;2.7619,1.5794,7.9038;2.4776,-.1108,7.4124;-4.3293,-2.9797,6.8669;-4.6143,-2.4625,7.8338;-3.1437,-1.0014,6.5785;-2.9234,-.1886,5.877;-3.6931,3.3397,8.1623;-4.4605,3.6412,8.8975;-3.5654,4.1702,7.4476;-2.7398,3.2148,8.7072;-4.0857,2.0489,7.4475;-5.0209,2.2086,6.8781;-3.3105,1.7985,6.7027;-4.2742,.8847,8.4143;-5.0449,1.1559,9.1631;-3.3593,.6871,8.9989;-4.7741,-.413,7.8182;-4.8906,-1.4213,8.5844;-5.526,-.2728,7.0096;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263282860036</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001339738269 0.000344849694 0.027796751557 0.008422195302</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119338580 -0.000340964 0.000241327 0.000276661 0.000840239 0.001110767 0.001450030 0.001792666 0.001933647 0.002810876 0.002975262 0.003361934 0.003957347 0.004977993 0.005189932 0.006111649 0.006684959 0.007859650 0.009450089 0.011771462 0.012513870 0.012800950 0.014585283 0.015338535 0.019012412 0.019785530 0.023647757 0.024284221 0.027657077 0.029691999 0.030308037 0.037091166 0.039189697 0.040365667 0.042036386 0.043803026 0.045698682 0.047772636 0.050170665 0.050880826 0.052830915 0.053409948 0.053930527 0.056954799 0.058671904 0.059639653 0.060958468 0.065300054 0.065933164 0.066850713 0.069765514 0.074223265 0.076724689 0.077092517 0.077793930 0.078964012 0.081721456 0.084495330 0.089361185 0.093274217 0.098193450 0.103814650 0.105061003 0.108358033 0.111099152 0.114079130 0.114676042 0.116472160 0.117817083 0.129765723 0.136729421 0.139588086 0.142707256 0.145823047 0.147739483 0.151059864 0.154988072 0.162837847 0.168482386 0.170445616 0.175007648 0.188380074 0.194127564 0.198092343 0.207405531 0.209614836 0.211001721 0.223378878 0.232437804 0.246601345 0.258028952 0.282071475 0.299091027 0.319411430 0.359951565 0.383201838 0.393471543 0.434832510 0.489380037 0.550802309 0.554321392 0.607825651 0.614239828 0.622634352 0.665424571 0.722535832 0.760292546 0.769209983 0.770720019 0.774379817 0.780180073 0.781596869 0.792737371 0.803382918 0.807534260 0.826243452 0.836471094 0.842601949 0.849769637 0.851725841 0.855170969 0.886172917 0.896623468 0.902441766 0.906213572 0.910256989 0.920472878 0.922053359 0.926749880 0.934111974 0.966198159 0.982029991 1.070760603 1.103185728 1.286920003</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">68</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.80401868" y3="-2.11784497" z3="1.61509203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.1691342" y3="-1.15843931" z3="2.02234738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.32345595" y3="-2.28456053" z3="0.65579635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.72622053" y3="-2.00227656" z3="1.39812322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.04806995" y3="-3.27746787" z3="2.57881264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.77329659" y3="-4.22533723" z3="2.08178055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.12951473" y3="-3.351426" z3="2.80119878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.27209944" y3="-3.18507646" z3="3.8948225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.18553452" y3="-3.173236" z3="3.68514859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.46817731" y3="-4.08798393" z3="4.49812236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.63352133" y3="-1.95648834" z3="4.74227175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72973518" y3="-1.94042404" z3="4.89693507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.34633794" y3="-1.0253514" z3="4.22665644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.98133246" y3="-2.00991017" z3="6.09651621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.09605317" y3="-1.28789544" z3="7.63546383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.64898614" y3="-2.28033952" z3="7.43682739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.56362584" y3="-1.38168281" z3="8.63431368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98947745" y3="-0.23260215" z3="7.66691443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43207002" y3="0.7709521" z3="7.81277514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.49246667" y3="-0.20487389" z3="6.67965283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04022519" y3="-0.48482968" z3="8.76637682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54311164" y3="-1.45268179" z3="8.57842529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.49201238" y3="-0.60041026" z3="9.72872727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.09367395" y3="0.61664149" z3="8.91533362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.73260756" y3="0.37592488" z3="9.78336795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.58863556" y3="1.56937017" z3="9.16387285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97821227" y3="0.8181084" z3="7.68597091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39882835" y3="1.17422119" z3="6.81756219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.76802429" y3="1.5636013" z3="7.88248138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.47181679" y3="-0.12646088" z3="7.39477922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.33645153" y3="-2.97830677" z3="6.87559968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.61952868" y3="-2.46014351" z3="7.84215371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.14999634" y3="-1.00086495" z3="6.58397479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.92999726" y3="-0.18911566" z3="5.8812201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.70476603" y3="3.34472129" z3="8.15768812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.47521477" y3="3.64587623" z3="8.88908948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.57740915" y3="4.1735244" z3="7.44090944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.75324832" y3="3.22472852" z3="8.70584232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.09032385" y3="2.05020992" z3="7.44677253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.0231213" y3="2.20404431" z3="6.87348459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.31158778" y3="1.80026164" z3="6.70672786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.27850755" y3="0.88858575" z3="8.41666681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04910488" y3="1.16151679" z3="9.16468123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.36347347" y3="0.69300442" z3="9.00159911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.77871713" y3="-0.41058826" z3="7.82414426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.89423682" y3="-1.4172583" z3="8.59226024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.53179429" y3="-0.27207885" z3="7.01606887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.804,-2.1178,1.6151;-5.1691,-1.1584,2.0223;-5.3235,-2.2846,.6558;-3.7262,-2.0023,1.3981;-5.0481,-3.2775,2.5788;-4.7733,-4.2253,2.0818;-6.1295,-3.3514,2.8012;-4.2721,-3.1851,3.8948;-3.1855,-3.1732,3.6851;-4.4682,-4.088,4.4981;-4.6335,-1.9565,4.7423;-5.7297,-1.9404,4.8969;-4.3463,-1.0254,4.2267;-3.9813,-2.0099,6.0965;-2.0961,-1.2879,7.6355;-1.649,-2.2803,7.4368;-2.5636,-1.3817,8.6343;-.9895,-.2326,7.6669;-1.4321,.771,7.8128;-.4925,-.2049,6.6797;.0402,-.4848,8.7664;.5431,-1.4527,8.5784;-.492,-.6004,9.7287;1.0937,.6166,8.9153;1.7326,.3759,9.7834;.5886,1.5694,9.1639;1.9782,.8181,7.686;1.3988,1.1742,6.8176;2.768,1.5636,7.8825;2.4718,-.1265,7.3948;-4.3365,-2.9783,6.8756;-4.6195,-2.4601,7.8422;-3.15,-1.0009,6.584;-2.93,-.1891,5.8812;-3.7048,3.3447,8.1577;-4.4752,3.6459,8.8891;-3.5774,4.1735,7.4409;-2.7532,3.2247,8.7058;-4.0903,2.0502,7.4468;-5.0231,2.204,6.8735;-3.3116,1.8003,6.7067;-4.2785,.8886,8.4167;-5.0491,1.1615,9.1647;-3.3635,.693,9.0016;-4.7787,-.4106,7.8241;-4.8942,-1.4173,8.5923;-5.5318,-.2721,7.0161;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263295565202</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000857864121 0.000253732458 0.028055155369 0.008419645755</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119339077 -0.000216486 0.000247779 0.000276268 0.000840061 0.001140400 0.001451762 0.001798898 0.002090378 0.002838134 0.002989791 0.003366398 0.003956447 0.004978672 0.005188717 0.006112285 0.006688235 0.007862237 0.009451787 0.011772386 0.012514662 0.012803270 0.014590084 0.015338402 0.019014172 0.019786699 0.023647561 0.024286602 0.027657215 0.029693312 0.030345954 0.037097417 0.039189675 0.040367031 0.042045578 0.043805002 0.045698791 0.047773616 0.050170691 0.050881946 0.052831659 0.053411499 0.053938271 0.056954840 0.058683851 0.059653865 0.060971770 0.065310192 0.065960119 0.066869109 0.069825283 0.074226816 0.076727074 0.077094179 0.077796322 0.078991514 0.081721734 0.084499130 0.089362899 0.093274950 0.098195630 0.103816715 0.105061889 0.108361991 0.111113527 0.114100707 0.114676456 0.116472327 0.117818346 0.129766030 0.136732835 0.139594120 0.142708410 0.145903504 0.147751113 0.151071018 0.154989448 0.162857734 0.168489480 0.170445561 0.175052351 0.188380150 0.194140709 0.198092834 0.207418498 0.209625727 0.211005648 0.223403796 0.232469385 0.246666356 0.258052137 0.282139834 0.299122621 0.319417055 0.359951682 0.383207939 0.393480002 0.434844691 0.489395365 0.550840057 0.554322727 0.607901059 0.614291846 0.622745197 0.665447262 0.722552598 0.760301250 0.769232567 0.770721429 0.774382470 0.780181764 0.781649037 0.792753961 0.803383071 0.807606806 0.826245612 0.836484247 0.842607485 0.849813866 0.851764861 0.855171180 0.886186513 0.896628944 0.902454453 0.906283486 0.910304032 0.920524602 0.922054126 0.926859580 0.934121098 0.966204304 0.982031184 1.070765104 1.103195495 1.286922920</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">69</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.79147231" y3="-2.11385002" z3="1.61766507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.16757937" y3="-1.15865957" z3="2.02425589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.30386437" y3="-2.28440185" z3="0.65553529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.7139968" y3="-1.98773872" z3="1.40632757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.03096096" y3="-3.27684169" z3="2.57951519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.74524143" y3="-4.22150878" z3="2.08300766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.11246855" y3="-3.36087976" z3="2.79663806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.26260004" y3="-3.17936823" z3="3.89913709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17544895" y3="-3.15734751" z3="3.6940498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.45329206" y3="-4.08497841" z3="4.5000694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.6379416" y3="-1.95548012" z3="4.74760622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.7346008" y3="-1.94953112" z3="4.89872216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.35723246" y3="-1.02087965" z3="4.23537474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.98825302" y3="-2.00757326" z3="6.10317191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10271231" y3="-1.28557673" z3="7.64210471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.6626446" y3="-2.28171373" z3="7.4507258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.56654012" y3="-1.36879464" z3="8.64200692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99090025" y3="-0.23824122" z3="7.66395349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42857938" y3="0.76774168" z3="7.81158018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50029405" y3="-0.21412991" z3="6.67357526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0450012" y3="-0.49506923" z3="8.75857601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54768275" y3="-1.46286356" z3="8.56446623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.48299045" y3="-0.61334005" z3="9.72357631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.10053805" y3="0.60446917" z3="8.90657755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.74614038" y3="0.35809882" z3="9.76933214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.59761307" y3="1.55647034" z3="9.16426391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97584815" y3="0.81120202" z3="7.67126333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39049771" y3="1.17371743" z3="6.80777362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.76869315" y3="1.55362699" z3="7.86689185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.46642137" y3="-0.13264882" z3="7.37042253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.3441363" y3="-2.97556344" z3="6.88255962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.62612379" y3="-2.45712906" z3="7.84887801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.15676538" y3="-0.99869188" z3="6.59062497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.93610479" y3="-0.1873976" z3="5.88742362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.71560762" y3="3.35045596" z3="8.15702851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.49127834" y3="3.65244968" z3="8.88325098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.58614345" y3="4.17716023" z3="7.43812378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.76664307" y3="3.23431683" z3="8.7112672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.0945076" y3="2.05286271" z3="7.4472834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.02559956" y3="2.20336014" z3="6.86911265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.31152823" y3="1.80268995" z3="6.71093674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.28404923" y3="0.8932825" z3="8.4194736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.05508072" y3="1.16828914" z3="9.16645874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.36943754" y3="0.69814868" z3="9.0052747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.784742" y3="-0.40691939" z3="7.82922653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.90033379" y3="-1.41262828" z3="8.59884247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.53822458" y3="-0.26925876" z3="7.02142044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7915,-2.1139,1.6177;-5.1676,-1.1587,2.0243;-5.3039,-2.2844,.6555;-3.714,-1.9877,1.4063;-5.031,-3.2768,2.5795;-4.7452,-4.2215,2.083;-6.1125,-3.3609,2.7966;-4.2626,-3.1794,3.8991;-3.1754,-3.1573,3.694;-4.4533,-4.085,4.5001;-4.6379,-1.9555,4.7476;-5.7346,-1.9495,4.8987;-4.3572,-1.0209,4.2354;-3.9883,-2.0076,6.1032;-2.1027,-1.2856,7.6421;-1.6626,-2.2817,7.4507;-2.5665,-1.3688,8.642;-.9909,-.2382,7.664;-1.4286,.7677,7.8116;-.5003,-.2141,6.6736;.045,-.4951,8.7586;.5477,-1.4629,8.5645;-.483,-.6133,9.7236;1.1005,.6045,8.9066;1.7461,.3581,9.7693;.5976,1.5565,9.1643;1.9758,.8112,7.6713;1.3905,1.1737,6.8078;2.7687,1.5536,7.8669;2.4664,-.1326,7.3704;-4.3441,-2.9756,6.8826;-4.6261,-2.4571,7.8489;-3.1568,-.9987,6.5906;-2.9361,-.1874,5.8874;-3.7156,3.3505,8.157;-4.4913,3.6524,8.8833;-3.5861,4.1772,7.4381;-2.7666,3.2343,8.7113;-4.0945,2.0529,7.4473;-5.0256,2.2034,6.8691;-3.3115,1.8027,6.7109;-4.284,.8933,8.4195;-5.0551,1.1683,9.1665;-3.3694,.6981,9.0053;-4.7847,-.4069,7.8292;-4.9003,-1.4126,8.5988;-5.5382,-.2693,7.0214;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263303987540</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000689031384 0.000219916428 0.027058215292 0.008423165268</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119339246 -0.000147692 0.000251984 0.000285077 0.000840374 0.001168209 0.001452886 0.001800344 0.002201375 0.002854629 0.003012901 0.003387048 0.003956117 0.004979556 0.005193424 0.006116989 0.006692652 0.007866617 0.009453150 0.011774776 0.012515637 0.012810177 0.014595955 0.015338704 0.019017353 0.019788987 0.023647653 0.024293207 0.027659202 0.029693312 0.030377387 0.037100336 0.039190378 0.040366999 0.042051573 0.043807514 0.045698823 0.047774078 0.050171160 0.050884408 0.052832534 0.053411778 0.053940563 0.056955064 0.058694532 0.059656817 0.060984305 0.065318123 0.065989182 0.066893251 0.069839557 0.074231330 0.076749964 0.077095996 0.077796927 0.079022954 0.081722165 0.084502063 0.089365245 0.093275330 0.098197141 0.103818998 0.105063152 0.108363932 0.111125922 0.114102475 0.114678953 0.116472397 0.117818327 0.129766336 0.136737458 0.139603500 0.142710571 0.145920532 0.147750972 0.151073913 0.154989851 0.162884418 0.168495488 0.170446292 0.175089478 0.188380835 0.194145984 0.198094654 0.207479532 0.209655869 0.211006933 0.223418595 0.232509464 0.246676896 0.258062316 0.282163806 0.299186738 0.319477230 0.359952047 0.383209136 0.393491680 0.434855340 0.489441711 0.550849381 0.554326473 0.607932765 0.614342729 0.622798491 0.665494998 0.722576982 0.760310990 0.769241069 0.770721711 0.774388172 0.780184008 0.781667675 0.792768363 0.803385197 0.807649432 0.826245779 0.836526978 0.842624279 0.849827327 0.851766135 0.855172259 0.886187097 0.896632092 0.902461983 0.906297358 0.910312697 0.920537591 0.922063590 0.926929763 0.934124066 0.966213382 0.982032266 1.070765338 1.103201738 1.286929496</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">70</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.77784043" y3="-2.10346494" z3="1.62482459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.16462353" y3="-1.15282979" z3="2.03261811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.28192509" y3="-2.2732893" z3="0.6581742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.69960244" y3="-1.96813855" z3="1.42252857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.0140778" y3="-3.27301961" z3="2.57848261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.71818322" y3="-4.21327357" z3="2.07924839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.09661045" y3="-3.36572539" z3="2.78757589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.25415192" y3="-3.17704758" z3="3.90347106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.16562494" y3="-3.14577643" z3="3.70640808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.44131088" y3="-4.08750438" z3="4.49790183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.6447238" y3="-1.95989382" z3="4.75481127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.74150439" y3="-1.96594519" z3="4.90381442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.37221139" y3="-1.02129864" z3="4.24531915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.9964354" y3="-2.00836292" z3="6.11086244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10763446" y3="-1.28710279" z3="7.64499535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.66739915" y3="-2.28331446" z3="7.45037051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.57218592" y3="-1.37260573" z3="8.64602362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99454421" y3="-0.23857948" z3="7.66703168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43046535" y3="0.76726075" z3="7.82045574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50747846" y3="-0.21116444" z3="6.67436913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04643556" y3="-0.50001748" z3="8.75441157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54334555" y3="-1.46928452" z3="8.55634197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.4750419" y3="-0.61736025" z3="9.7223733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.10657889" y3="0.59575652" z3="8.89569515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.75639143" y3="0.34706483" z3="9.75377704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.6089024" y3="1.54913675" z3="9.15676775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97493964" y3="0.80072454" z3="7.65554317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38548727" y3="1.16533316" z3="6.79696033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77101563" y3="1.54088143" z3="7.84604706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.46039973" y3="-0.14417137" z3="7.35126415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.35296191" y3="-2.97422489" z3="6.89248893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.63171334" y3="-2.45433016" z3="7.8581854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.16305248" y3="-0.99948338" z3="6.59525468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.94264202" y3="-0.18968686" z3="5.89038797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.72589055" y3="3.35540759" z3="8.15215704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.50671347" y3="3.65858029" z3="8.87163832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.59351685" y3="4.17923213" z3="7.43064648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.78066818" y3="3.24423435" z3="8.71285068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.0973345" y3="2.05397665" z3="7.44620469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.02606548" y3="2.19909956" z3="6.8636017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.31050262" y3="1.80361884" z3="6.7145102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.28767883" y3="0.89744913" z3="8.42169685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.05915248" y3="1.1748836" z3="9.16726142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37360431" y3="0.70404514" z3="9.00881717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78892498" y3="-0.40422427" z3="7.83540628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.90329695" y3="-1.40795699" z3="8.60730414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.54368607" y3="-0.26827084" z3="7.02847175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7778,-2.1035,1.6248;-5.1646,-1.1528,2.0326;-5.2819,-2.2733,.6582;-3.6996,-1.9681,1.4225;-5.0141,-3.273,2.5785;-4.7182,-4.2133,2.0792;-6.0966,-3.3657,2.7876;-4.2542,-3.177,3.9035;-3.1656,-3.1458,3.7064;-4.4413,-4.0875,4.4979;-4.6447,-1.9599,4.7548;-5.7415,-1.9659,4.9038;-4.3722,-1.0213,4.2453;-3.9964,-2.0084,6.1109;-2.1076,-1.2871,7.645;-1.6674,-2.2833,7.4504;-2.5722,-1.3726,8.646;-.9945,-.2386,7.667;-1.4305,.7673,7.8205;-.5075,-.2112,6.6744;.0464,-.5,8.7544;.5433,-1.4693,8.5563;-.475,-.6174,9.7224;1.1066,.5958,8.8957;1.7564,.3471,9.7538;.6089,1.5491,9.1568;1.9749,.8007,7.6555;1.3855,1.1653,6.797;2.771,1.5409,7.846;2.4604,-.1442,7.3513;-4.353,-2.9742,6.8925;-4.6317,-2.4543,7.8582;-3.1631,-.9995,6.5953;-2.9426,-.1897,5.8904;-3.7259,3.3554,8.1522;-4.5067,3.6586,8.8716;-3.5935,4.1792,7.4306;-2.7807,3.2442,8.7129;-4.0973,2.054,7.4462;-5.0261,2.1991,6.8636;-3.3105,1.8036,6.7145;-4.2877,.8974,8.4217;-5.0592,1.1749,9.1673;-3.3736,.704,9.0088;-4.7889,-.4042,7.8354;-4.9033,-1.408,8.6073;-5.5437,-.2683,7.0285;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263311216414</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000575295669 0.000179193467 0.029401143026 0.008420258078</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119339463 -0.000086596 0.000254188 0.000296824 0.000841517 0.001195152 0.001458143 0.001800551 0.002222253 0.002858634 0.003038086 0.003415200 0.003954468 0.004980169 0.005203134 0.006129893 0.006698361 0.007870922 0.009454725 0.011779217 0.012515482 0.012825250 0.014599199 0.015340491 0.019018596 0.019791942 0.023647834 0.024304797 0.027662507 0.029693483 0.030391043 0.037101551 0.039191897 0.040370103 0.042053992 0.043810607 0.045698944 0.047774933 0.050171878 0.050888166 0.052834124 0.053412449 0.053941443 0.056955377 0.058711007 0.059661365 0.060988588 0.065322855 0.066008974 0.066916756 0.069840411 0.074239610 0.076787800 0.077099117 0.077797737 0.079041265 0.081725206 0.084505626 0.089372288 0.093275609 0.098198154 0.103821235 0.105064209 0.108366392 0.111134616 0.114104255 0.114680837 0.116472530 0.117818475 0.129767020 0.136742394 0.139613298 0.142711113 0.145924854 0.147755713 0.151074124 0.154989999 0.162906102 0.168500279 0.170449248 0.175107964 0.188381678 0.194158246 0.198094751 0.207524763 0.209663481 0.211015659 0.223437432 0.232508819 0.246694767 0.258077704 0.282187332 0.299208228 0.319490694 0.359953850 0.383218994 0.393501795 0.434859631 0.489466585 0.550849906 0.554331963 0.607949392 0.614387661 0.622855392 0.665520310 0.722602162 0.760323354 0.769247782 0.770721855 0.774394030 0.780184193 0.781675559 0.792775886 0.803387307 0.807658849 0.826245873 0.836535681 0.842641599 0.849846916 0.851776634 0.855175453 0.886196568 0.896638514 0.902465134 0.906301592 0.910360137 0.920551594 0.922064958 0.926959925 0.934142774 0.966224962 0.982032726 1.070766023 1.103204168 1.286942923</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">71</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.76466625" y3="-2.09947308" z3="1.62666934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.16221346" y3="-1.15349343" z3="2.03424329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.26232993" y3="-2.27325637" z3="0.6570898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.68699875" y3="-1.95345959" z3="1.4291696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.99563754" y3="-3.27194017" z3="2.57881028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.68878208" y3="-4.20844607" z3="2.07945312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.0778771" y3="-3.37536902" z3="2.7837021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.24344539" y3="-3.16949817" z3="3.90760323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.15479513" y3="-3.12647542" z3="3.71406509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.42439357" y3="-4.08238459" z3="4.50065869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.64937091" y3="-1.95830383" z3="4.76057934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.74657216" y3="-1.97530579" z3="4.90581579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.38371961" y3="-1.01567538" z3="4.25462605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.00374756" y3="-2.00603494" z3="6.11787526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11435319" y3="-1.28483015" z3="7.65191445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.6795041" y3="-2.28386493" z3="7.4622833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.57524153" y3="-1.36230164" z3="8.65403856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99720753" y3="-0.24258585" z3="7.66521612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42793461" y3="0.76512639" z3="7.82019961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51715296" y3="-0.21837874" z3="6.66985402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04905576" y3="-0.50801567" z3="8.74710555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54309447" y3="-1.47819802" z3="8.54499836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.46826155" y3="-0.62559395" z3="9.71770499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11274035" y3="0.58488234" z3="8.88502531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.76723448" y3="0.33228645" z3="9.73880033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.61894115" y3="1.53892444" z3="9.15142095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97396526" y3="0.79035896" z3="7.63981204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38007295" y3="1.15815077" z3="6.78491691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77299857" y3="1.52812582" z3="7.82735297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.45559821" y3="-0.15512503" z3="7.33058421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.36088224" y3="-2.97186851" z3="6.89947716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.63831886" y3="-2.45202364" z3="7.86536654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.1704249" y3="-0.99737984" z3="6.60249292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.94961164" y3="-0.18794364" z3="5.89720665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.73687516" y3="3.36051378" z3="8.15112078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.52087869" y3="3.66360232" z3="8.86773209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.60479499" y3="4.18279064" z3="7.42761559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.79278964" y3="3.25323608" z3="8.71509254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.10229393" y3="2.05601457" z3="7.44732009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.02939672" y3="2.1969699" z3="6.86085507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.31203566" y3="1.80581725" z3="6.71912423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.29266214" y3="0.90150959" z3="8.4254013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06374277" y3="1.18072841" z3="9.17077088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37820701" y3="0.70880188" z3="9.01223332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79472147" y3="-0.4012049" z3="7.84164877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.90895738" y3="-1.40410287" z3="8.61497521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.55038712" y3="-0.26596907" z3="7.03533004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7647,-2.0995,1.6267;-5.1622,-1.1535,2.0342;-5.2623,-2.2733,.6571;-3.687,-1.9535,1.4292;-4.9956,-3.2719,2.5788;-4.6888,-4.2084,2.0795;-6.0779,-3.3754,2.7837;-4.2434,-3.1695,3.9076;-3.1548,-3.1265,3.7141;-4.4244,-4.0824,4.5007;-4.6494,-1.9583,4.7606;-5.7466,-1.9753,4.9058;-4.3837,-1.0157,4.2546;-4.0037,-2.006,6.1179;-2.1144,-1.2848,7.6519;-1.6795,-2.2839,7.4623;-2.5752,-1.3623,8.654;-.9972,-.2426,7.6652;-1.4279,.7651,7.8202;-.5172,-.2184,6.6699;.0491,-.508,8.7471;.5431,-1.4782,8.545;-.4683,-.6256,9.7177;1.1127,.5849,8.885;1.7672,.3323,9.7388;.6189,1.5389,9.1514;1.974,.7904,7.6398;1.3801,1.1582,6.7849;2.773,1.5281,7.8274;2.4556,-.1551,7.3306;-4.3609,-2.9719,6.8995;-4.6383,-2.452,7.8654;-3.1704,-.9974,6.6025;-2.9496,-.1879,5.8972;-3.7369,3.3605,8.1511;-4.5209,3.6636,8.8677;-3.6048,4.1828,7.4276;-2.7928,3.2532,8.7151;-4.1023,2.056,7.4473;-5.0294,2.197,6.8609;-3.312,1.8058,6.7191;-4.2927,.9015,8.4254;-5.0637,1.1807,9.1708;-3.3782,.7088,9.0122;-4.7947,-.4012,7.8416;-4.909,-1.4041,8.615;-5.5504,-.266,7.0353;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263315826526</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000505265596 0.000138442182 0.026459234244 0.008424692996</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119339467 -0.000049488 0.000254543 0.000321874 0.000846877 0.001214176 0.001462468 0.001805996 0.002232867 0.002862351 0.003055930 0.003443774 0.003953716 0.004981033 0.005206131 0.006141064 0.006704045 0.007871260 0.009456059 0.011782060 0.012514843 0.012836978 0.014601024 0.015343034 0.019020284 0.019795363 0.023648041 0.024321129 0.027663476 0.029694296 0.030394559 0.037101573 0.039192917 0.040374396 0.042054662 0.043812850 0.045699630 0.047775475 0.050171913 0.050890346 0.052835094 0.053413407 0.053946661 0.056957065 0.058719262 0.059663286 0.060990939 0.065323687 0.066020489 0.066934145 0.069842539 0.074256031 0.076853616 0.077104091 0.077799272 0.079056757 0.081729748 0.084509044 0.089379784 0.093275713 0.098198407 0.103823355 0.105064206 0.108367316 0.111139970 0.114104144 0.114684017 0.116472765 0.117818793 0.129768128 0.136747355 0.139622277 0.142711689 0.145925239 0.147759874 0.151074762 0.154990152 0.162919368 0.168500900 0.170450317 0.175113821 0.188383184 0.194159161 0.198095986 0.207562011 0.209676649 0.211017382 0.223442294 0.232509971 0.246715377 0.258091153 0.282188945 0.299229217 0.319536961 0.359959539 0.383219180 0.393504708 0.434860495 0.489484041 0.550852063 0.554338343 0.607950071 0.614415052 0.622857686 0.665540911 0.722621450 0.760326339 0.769251437 0.770722640 0.774400904 0.780185820 0.781678753 0.792779810 0.803390961 0.807661764 0.826246337 0.836548725 0.842689865 0.849847323 0.851783524 0.855177359 0.886208881 0.896641423 0.902466165 0.906302314 0.910377720 0.920556320 0.922072813 0.926976998 0.934145127 0.966226464 0.982032877 1.070768772 1.103205433 1.286961202</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">72</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.74822184" y3="-2.08700661" z3="1.63541956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.1555204" y3="-1.14522324" z3="2.04389721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.2361204" y3="-2.25780357" z3="0.66080543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.66952804" y3="-1.93349989" z3="1.44934663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.97902643" y3="-3.26685134" z3="2.57782285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66232284" y3="-4.19912421" z3="2.07642508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.06260989" y3="-3.37732783" z3="2.77205519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23729283" y3="-3.16883057" z3="3.91274612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.14702564" y3="-3.11816522" z3="3.72924771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.41626539" y3="-4.08697304" z3="4.49797977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.65763095" y3="-1.96431659" z3="4.76837992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.75450918" y3="-1.99317341" z3="4.91197146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.40040401" y3="-1.01815073" z3="4.26502336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.0127683" y3="-2.00796841" z3="6.1260034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11960009" y3="-1.28639646" z3="7.65440809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68619878" y3="-2.28626638" z3="7.46462455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.57950311" y3="-1.36255176" z3="8.65776673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00065512" y3="-0.2448882" z3="7.66494955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4295624" y3="0.76324466" z3="7.82356703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52389167" y3="-0.21961884" z3="6.66736407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05031889" y3="-0.51328695" z3="8.74136788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54138202" y3="-1.48426507" z3="8.53566811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.4620439" y3="-0.63074264" z3="9.71447084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11697628" y3="0.57747191" z3="8.87436981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.77542906" y3="0.32309207" z3="9.72434049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.62643298" y3="1.53230187" z3="9.14407149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97209141" y3="0.78235484" z3="7.62481379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37458946" y3="1.15232202" z3="6.77381933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77364224" y3="1.51849877" z3="7.80877284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.44990409" y3="-0.16378402" z3="7.31202616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.37022514" y3="-2.97133331" z3="6.91036168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.64396637" y3="-2.44966112" z3="7.8754619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.1773361" y3="-0.9990911" z3="6.60685485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.95705289" y3="-0.1914045" z3="5.89953958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.74492336" y3="3.36463211" z3="8.14592952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.53289599" y3="3.66936272" z3="8.8570686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.61055898" y3="4.18402637" z3="7.41971432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.80364257" y3="3.26162688" z3="8.71493885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.10512499" y3="2.05670467" z3="7.44593254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.0311452" y3="2.1934748" z3="6.85673629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.31248861" y3="1.8058427" z3="6.72056699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.29523685" y3="0.90511325" z3="8.42736496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06552239" y3="1.18691262" z3="9.17255991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38042448" y3="0.71353875" z3="9.01401082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79897736" y3="-0.3988149" z3="7.84801751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.91185884" y3="-1.39956656" z3="8.62382842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.55616912" y3="-0.26509726" z3="7.04294063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7482,-2.087,1.6354;-5.1555,-1.1452,2.0439;-5.2361,-2.2578,.6608;-3.6695,-1.9335,1.4493;-4.979,-3.2669,2.5778;-4.6623,-4.1991,2.0764;-6.0626,-3.3773,2.7721;-4.2373,-3.1688,3.9127;-3.147,-3.1182,3.7292;-4.4163,-4.087,4.498;-4.6576,-1.9643,4.7684;-5.7545,-1.9932,4.912;-4.4004,-1.0182,4.265;-4.0128,-2.008,6.126;-2.1196,-1.2864,7.6544;-1.6862,-2.2863,7.4646;-2.5795,-1.3626,8.6578;-1.0007,-.2449,7.6649;-1.4296,.7632,7.8236;-.5239,-.2196,6.6674;.0503,-.5133,8.7414;.5414,-1.4843,8.5357;-.462,-.6307,9.7145;1.117,.5775,8.8744;1.7754,.3231,9.7243;.6264,1.5323,9.1441;1.9721,.7824,7.6248;1.3746,1.1523,6.7738;2.7736,1.5185,7.8088;2.4499,-.1638,7.312;-4.3702,-2.9713,6.9104;-4.644,-2.4497,7.8755;-3.1773,-.9991,6.6069;-2.9571,-.1914,5.8995;-3.7449,3.3646,8.1459;-4.5329,3.6694,8.8571;-3.6106,4.184,7.4197;-2.8036,3.2616,8.7149;-4.1051,2.0567,7.4459;-5.0311,2.1935,6.8567;-3.3125,1.8058,6.7206;-4.2952,.9051,8.4274;-5.0655,1.1869,9.1726;-3.3804,.7135,9.014;-4.799,-.3988,7.848;-4.9119,-1.3996,8.6238;-5.5562,-.2651,7.0429;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263318297335</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000653899508 0.000129274245 0.029160028985 0.008439565490</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119339852 -0.000035359 0.000255016 0.000359434 0.000860254 0.001230817 0.001472004 0.001819642 0.002229939 0.002862317 0.003065795 0.003454136 0.003952205 0.004981548 0.005206841 0.006150081 0.006710350 0.007871021 0.009457657 0.011784391 0.012514429 0.012851395 0.014601821 0.015345820 0.019020688 0.019797077 0.023648061 0.024329578 0.027663595 0.029695048 0.030394291 0.037101535 0.039193606 0.040377362 0.042054954 0.043813959 0.045700709 0.047776724 0.050172315 0.050891389 0.052835993 0.053413540 0.053955845 0.056958194 0.058726921 0.059667295 0.060990824 0.065325582 0.066024002 0.066941425 0.069845862 0.074282752 0.076910444 0.077110980 0.077801681 0.079061837 0.081735200 0.084515703 0.089401784 0.093275856 0.098198650 0.103827917 0.105064267 0.108369724 0.111142436 0.114106342 0.114684145 0.116472797 0.117818833 0.129768306 0.136748877 0.139623886 0.142711763 0.145925754 0.147780460 0.151075170 0.154990247 0.162924373 0.168503031 0.170451156 0.175114869 0.188383671 0.194163666 0.198096553 0.207565539 0.209676836 0.211024267 0.223450402 0.232524007 0.246724417 0.258107164 0.282190262 0.299229787 0.319538309 0.359965356 0.383221084 0.393505488 0.434861520 0.489483950 0.550857776 0.554342353 0.607951755 0.614420179 0.622865282 0.665541386 0.722630989 0.760329417 0.769253171 0.770723274 0.774403380 0.780185882 0.781679603 0.792780461 0.803390986 0.807662054 0.826246400 0.836551380 0.842700993 0.849848828 0.851793753 0.855178292 0.886208992 0.896658557 0.902466685 0.906309774 0.910445718 0.920562269 0.922074627 0.926982926 0.934156296 0.966254798 0.982033330 1.070768776 1.103206095 1.286977596</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">73</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.73618603" y3="-2.0844259" z3="1.63558611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.15379896" y3="-1.14741397" z3="2.04354697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.2185519" y3="-2.26081566" z3="0.65872851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.65870791" y3="-1.92001099" z3="1.45215843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.96041482" y3="-3.26584706" z3="2.57810396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.63316281" y3="-4.19414449" z3="2.07645682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.04314244" y3="-3.38736339" z3="2.76976604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.22515064" y3="-3.16000042" z3="3.91630106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.1353705" y3="-3.09680629" z3="3.73557544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.39686345" y3="-4.0801778" z3="4.50047562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.66110324" y3="-1.9620053" z3="4.77334793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.75831336" y3="-2.00174903" z3="4.91264566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.4110922" y3="-1.01172944" z3="4.27385579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.01961894" y3="-2.00516131" z3="6.13233553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12567477" y3="-1.28466283" z3="7.66048023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69481399" y3="-2.28577933" z3="7.47152951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.58380009" y3="-1.35816487" z3="8.66478999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00451914" y3="-0.24584429" z3="7.66655657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43021382" y3="0.76305763" z3="7.82848294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53339009" y3="-0.22063899" z3="6.6666299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05145255" y3="-0.51825581" z3="8.73675197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.53672493" y3="-1.49136164" z3="8.52885412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.45522153" y3="-0.6329843" z3="9.7128736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.12331078" y3="0.56770066" z3="8.86239653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.7856741" y3="0.31112266" z3="9.70864845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.63867471" y3="1.5247357" z3="9.13401468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97185376" y3="0.76779894" z3="7.60789038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37088665" y3="1.13890714" z3="6.75963434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77718765" y3="1.50073225" z3="7.78616147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.44458982" y3="-0.18045587" z3="7.29358777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.37802843" y3="-2.96865834" z3="6.91628092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.6503441" y3="-2.44756598" z3="7.88180445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.184188" y3="-0.99671981" z3="6.61368776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.96347995" y3="-0.18921427" z3="5.90614187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.75591742" y3="3.36944529" z3="8.14576107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.54641062" y3="3.67408432" z3="8.85421816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.62179951" y3="4.18726655" z3="7.41764731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.81580549" y3="3.27020364" z3="8.71738567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.11092677" y3="2.05876782" z3="7.44833124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.03572917" y3="2.19150591" z3="6.85645369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.3158237" y3="1.80830705" z3="6.72562805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.30047575" y3="0.90889694" z3="8.43204273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07060877" y3="1.19177875" z3="9.17705269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38531877" y3="0.7184986" z3="9.01856413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80439975" y3="-0.39605904" z3="7.85465346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.91692072" y3="-1.39638279" z3="8.6313796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.5625514" y3="-0.26307335" z3="7.05015271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7362,-2.0844,1.6356;-5.1538,-1.1474,2.0435;-5.2186,-2.2608,.6587;-3.6587,-1.92,1.4522;-4.9604,-3.2658,2.5781;-4.6332,-4.1941,2.0765;-6.0431,-3.3874,2.7698;-4.2252,-3.16,3.9163;-3.1354,-3.0968,3.7356;-4.3969,-4.0802,4.5005;-4.6611,-1.962,4.7733;-5.7583,-2.0017,4.9126;-4.4111,-1.0117,4.2739;-4.0196,-2.0052,6.1323;-2.1257,-1.2847,7.6605;-1.6948,-2.2858,7.4715;-2.5838,-1.3582,8.6648;-1.0045,-.2458,7.6666;-1.4302,.7631,7.8285;-.5334,-.2206,6.6666;.0515,-.5183,8.7368;.5367,-1.4914,8.5289;-.4552,-.633,9.7129;1.1233,.5677,8.8624;1.7857,.3111,9.7086;.6387,1.5247,9.134;1.9719,.7678,7.6079;1.3709,1.1389,6.7596;2.7772,1.5007,7.7862;2.4446,-.1805,7.2936;-4.378,-2.9687,6.9163;-4.6503,-2.4476,7.8818;-3.1842,-.9967,6.6137;-2.9635,-.1892,5.9061;-3.7559,3.3694,8.1458;-4.5464,3.6741,8.8542;-3.6218,4.1873,7.4176;-2.8158,3.2702,8.7174;-4.1109,2.0588,7.4483;-5.0357,2.1915,6.8565;-3.3158,1.8083,6.7256;-4.3005,.9089,8.432;-5.0706,1.1918,9.1771;-3.3853,.7185,9.0186;-4.8044,-.3961,7.8547;-4.9169,-1.3964,8.6314;-5.5626,-.2631,7.0502;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263318484292</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000404928079 0.000124370250 0.026856423183 0.008430897778</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119339984 -0.000045826 0.000255249 0.000393905 0.000873512 0.001236241 0.001474189 0.001869849 0.002239324 0.002865196 0.003074343 0.003456739 0.003951754 0.004982976 0.005206882 0.006152620 0.006716576 0.007869950 0.009459013 0.011784612 0.012513395 0.012858610 0.014601998 0.015347088 0.019020844 0.019797660 0.023648889 0.024338472 0.027664781 0.029695640 0.030395455 0.037101464 0.039193630 0.040377605 0.042055359 0.043813935 0.045703125 0.047777111 0.050173804 0.050891644 0.052836073 0.053414540 0.053970919 0.056960859 0.058726672 0.059671286 0.060991276 0.065343077 0.066024317 0.066943667 0.069851371 0.074328198 0.076983004 0.077125789 0.077807944 0.079065525 0.081740172 0.084518117 0.089411088 0.093276134 0.098198660 0.103830719 0.105065650 0.108372791 0.111143745 0.114109975 0.114685139 0.116472953 0.117818919 0.129768309 0.136749322 0.139623920 0.142712081 0.145926836 0.147810835 0.151075456 0.154990630 0.162926259 0.168511014 0.170451214 0.175116162 0.188383700 0.194165601 0.198098200 0.207566596 0.209677653 0.211024633 0.223451288 0.232532948 0.246745260 0.258114496 0.282213468 0.299230274 0.319543699 0.359982697 0.383223452 0.393507837 0.434868479 0.489492270 0.550858218 0.554344802 0.607952012 0.614420208 0.622873391 0.665545136 0.722643269 0.760332369 0.769253744 0.770725544 0.774403390 0.780187815 0.781706817 0.792781436 0.803390997 0.807662728 0.826246487 0.836554189 0.842711202 0.849857611 0.851795232 0.855179065 0.886211808 0.896675808 0.902467356 0.906312736 0.910474979 0.920562599 0.922076310 0.926985612 0.934156291 0.966257612 0.982033431 1.070773144 1.103207957 1.286993555</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">74</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.71933815" y3="-2.07129532" z3="1.64512326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.14602002" y3="-1.13845517" z3="2.05434971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.19273466" y3="-2.24304199" z3="0.66334377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.64083771" y3="-1.90019792" z3="1.47357594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.94330594" y3="-3.26056388" z3="2.57720578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.60630639" y3="-4.18459978" z3="2.07378285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.02722404" y3="-3.38898602" z3="2.75800126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21869802" y3="-3.15927163" z3="3.92132967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.12751792" y3="-3.08822026" z3="3.75008614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.38813787" y3="-4.0845345" z3="4.49847992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.66910324" y3="-1.96831854" z3="4.7811482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.765682" y3="-2.02011785" z3="4.91894272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.42732846" y3="-1.01464635" z3="4.2839563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.02815582" y3="-2.00733776" z3="6.14052816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13150041" y3="-1.28468426" z3="7.66403229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.70396089" y3="-2.28775342" z3="7.47868085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.58691007" y3="-1.35239738" z3="8.66957854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00754414" y3="-0.2494812" z3="7.66316809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42981299" y3="0.76083172" z3="7.82487859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.54053111" y3="-0.22762136" z3="6.66136127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05208997" y3="-0.52309169" z3="8.72982902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.5352513" y3="-1.49724374" z3="8.52012826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.4518794" y3="-0.63670764" z3="9.70797151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.12707186" y3="0.5610847" z3="8.85161958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.79216981" y3="0.30300291" z3="9.69529044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.6454704" y3="1.51930788" z3="9.12537758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97109226" y3="0.75938775" z3="7.59336193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.36743121" y3="1.1317962" z3="6.74778187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77878912" y3="1.49110366" z3="7.76850095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.44004741" y3="-0.18998808" z3="7.27708654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.38625701" y3="-2.96865848" z3="6.9272009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.65555546" y3="-2.44563249" z3="7.89185689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.19157204" y3="-0.99809756" z3="6.61847749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.97164559" y3="-0.19227284" z3="5.90892026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.76329052" y3="3.37268751" z3="8.14118408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.55518852" y3="3.67808794" z3="8.84777734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.62957448" y3="4.18874219" z3="7.41102645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.8237446" y3="3.27650336" z3="8.7143082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.1155022" y3="2.05950912" z3="7.44692408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.04011665" y3="2.18917255" z3="6.85399053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.31939369" y3="1.80835553" z3="6.72554352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.30375721" y3="0.91206064" z3="8.43363626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07247742" y3="1.19707437" z3="9.17923226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38760039" y3="0.72276322" z3="9.01896255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80932204" y3="-0.39408846" z3="7.86060891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.92045347" y3="-1.39222711" z3="8.63988415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.5689168" y3="-0.26260129" z3="7.05731694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7193,-2.0713,1.6451;-5.146,-1.1385,2.0543;-5.1927,-2.243,.6633;-3.6408,-1.9002,1.4736;-4.9433,-3.2606,2.5772;-4.6063,-4.1846,2.0738;-6.0272,-3.389,2.758;-4.2187,-3.1593,3.9213;-3.1275,-3.0882,3.7501;-4.3881,-4.0845,4.4985;-4.6691,-1.9683,4.7811;-5.7657,-2.0201,4.9189;-4.4273,-1.0146,4.284;-4.0282,-2.0073,6.1405;-2.1315,-1.2847,7.664;-1.704,-2.2878,7.4787;-2.5869,-1.3524,8.6696;-1.0075,-.2495,7.6632;-1.4298,.7608,7.8249;-.5405,-.2276,6.6614;.0521,-.5231,8.7298;.5353,-1.4972,8.5201;-.4519,-.6367,9.708;1.1271,.5611,8.8516;1.7922,.303,9.6953;.6455,1.5193,9.1254;1.9711,.7594,7.5934;1.3674,1.1318,6.7478;2.7788,1.4911,7.7685;2.44,-.19,7.2771;-4.3863,-2.9687,6.9272;-4.6556,-2.4456,7.8919;-3.1916,-.9981,6.6185;-2.9716,-.1923,5.9089;-3.7633,3.3727,8.1412;-4.5552,3.6781,8.8478;-3.6296,4.1887,7.411;-2.8237,3.2765,8.7143;-4.1155,2.0595,7.4469;-5.0401,2.1892,6.854;-3.3194,1.8084,6.7255;-4.3038,.9121,8.4336;-5.0725,1.1971,9.1792;-3.3876,.7228,9.019;-4.8093,-.3941,7.8606;-4.9205,-1.3922,8.6399;-5.5689,-.2626,7.0573;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263317490366</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000594475297 0.000143566915 0.028370175339 0.008320676879</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119340146 -0.000026621 0.000255833 0.000410566 0.000882212 0.001238046 0.001476958 0.001899372 0.002277451 0.002865338 0.003079710 0.003456251 0.003952967 0.004985527 0.005207980 0.006154151 0.006721854 0.007869470 0.009461085 0.011784685 0.012513203 0.012865078 0.014602981 0.015347138 0.019020935 0.019799010 0.023650928 0.024340199 0.027666977 0.029695843 0.030396948 0.037101570 0.039193672 0.040377615 0.042055770 0.043814249 0.045703794 0.047777870 0.050175270 0.050891930 0.052836287 0.053417159 0.053975472 0.056961453 0.058727265 0.059675600 0.060992524 0.065354672 0.066025111 0.066943642 0.069851935 0.074365548 0.077015648 0.077143753 0.077812148 0.079067410 0.081743533 0.084520210 0.089421531 0.093276432 0.098198718 0.103834201 0.105066381 0.108376566 0.111144149 0.114120056 0.114690049 0.116474085 0.117819731 0.129768534 0.136749754 0.139626467 0.142712922 0.145928069 0.147848423 0.151075919 0.154990931 0.162926189 0.168516815 0.170452046 0.175117259 0.188383845 0.194167053 0.198104023 0.207579585 0.209682010 0.211026556 0.223454713 0.232536075 0.246757653 0.258133953 0.282215351 0.299233936 0.319555601 0.359986910 0.383223914 0.393508333 0.434879014 0.489513002 0.550858464 0.554346115 0.607953946 0.614424445 0.622875113 0.665566347 0.722645066 0.760333841 0.769253822 0.770725604 0.774403772 0.780189205 0.781707804 0.792781549 0.803393449 0.807662805 0.826247001 0.836557034 0.842712439 0.849857881 0.851822416 0.855180021 0.886235115 0.896686690 0.902467977 0.906334614 0.910522752 0.920563158 0.922088701 0.926986546 0.934158081 0.966261064 0.982033980 1.070773266 1.103211586 1.287001079</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">75</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.73493639" y3="-2.08119372" z3="1.63850014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.15164479" y3="-1.14385195" z3="2.04701426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.21655217" y3="-2.25403989" z3="0.66095093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.65680073" y3="-1.91861826" z3="1.45782261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.96130095" y3="-3.26445862" z3="2.57775413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.63467657" y3="-4.19275927" z3="2.07573902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.04460095" y3="-3.38430519" z3="2.76692269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.22716129" y3="-3.16266773" z3="3.91662311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.1368912" y3="-3.10121655" z3="3.73781925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.40051608" y3="-4.08366589" z3="4.49910635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.6623174" y3="-1.96478959" z3="4.77402095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.75911614" y3="-2.00462552" z3="4.9143004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.41245301" y3="-1.01490282" z3="4.27389715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.01985609" y3="-2.00680987" z3="6.13268316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12546974" y3="-1.28501062" z3="7.65957768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69487564" y3="-2.28636964" z3="7.47180478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.58315551" y3="-1.3572471" z3="8.66394291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00419277" y3="-0.2466121" z3="7.66459616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42982159" y3="0.76255112" z3="7.82474066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53241767" y3="-0.22296798" z3="6.66498609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0509646" y3="-0.51765707" z3="8.73615593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.53747285" y3="-1.49052751" z3="8.52901207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.45711931" y3="-0.632469" z3="9.71181047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.12218969" y3="0.56926914" z3="8.86292005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.78371723" y3="0.31324736" z3="9.70998566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.63661771" y3="1.52616342" z3="9.13389776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97199599" y3="0.76960505" z3="7.60909583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37170989" y3="1.14032477" z3="6.76033289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.7768145" y3="1.50325741" z3="7.78818109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.44519291" y3="-0.17853552" z3="7.29542754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.37773486" y3="-2.96964881" z3="6.91759209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.6496729" y3="-2.44779153" z3="7.88271349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.18422885" y3="-0.99787493" z3="6.61286851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.96398036" y3="-0.19080191" z3="5.90478647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.75433781" y3="3.36861196" z3="8.1446196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.54385076" y3="3.67335235" z3="8.85411783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.62077897" y3="4.18661913" z3="7.4166426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.81357432" y3="3.26881157" z3="8.71506788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.11080601" y3="2.05830068" z3="7.44723307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.03621799" y3="2.19168256" z3="6.85643075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.31662546" y3="1.80751853" z3="6.72360794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.29981818" y3="0.90846408" z3="8.43100525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06940937" y3="1.19148031" z3="9.17647199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38430145" y3="0.71802553" z3="9.01694323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80416766" y3="-0.3964937" z3="7.85425425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.91631926" y3="-1.39632306" z3="8.63141867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.56245919" y3="-0.26371233" z3="7.04995649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7349,-2.0812,1.6385;-5.1516,-1.1439,2.047;-5.2166,-2.254,.661;-3.6568,-1.9186,1.4578;-4.9613,-3.2645,2.5778;-4.6347,-4.1928,2.0757;-6.0446,-3.3843,2.7669;-4.2272,-3.1627,3.9166;-3.1369,-3.1012,3.7378;-4.4005,-4.0837,4.4991;-4.6623,-1.9648,4.774;-5.7591,-2.0046,4.9143;-4.4125,-1.0149,4.2739;-4.0199,-2.0068,6.1327;-2.1255,-1.285,7.6596;-1.6949,-2.2864,7.4718;-2.5832,-1.3572,8.6639;-1.0042,-.2466,7.6646;-1.4298,.7626,7.8247;-.5324,-.223,6.665;.051,-.5177,8.7362;.5375,-1.4905,8.529;-.4571,-.6325,9.7118;1.1222,.5693,8.8629;1.7837,.3132,9.71;.6366,1.5262,9.1339;1.972,.7696,7.6091;1.3717,1.1403,6.7603;2.7768,1.5033,7.7882;2.4452,-.1785,7.2954;-4.3777,-2.9696,6.9176;-4.6497,-2.4478,7.8827;-3.1842,-.9979,6.6129;-2.964,-.1908,5.9048;-3.7543,3.3686,8.1446;-4.5439,3.6734,8.8541;-3.6208,4.1866,7.4166;-2.8136,3.2688,8.7151;-4.1108,2.0583,7.4472;-5.0362,2.1917,6.8564;-3.3166,1.8075,6.7236;-4.2998,.9085,8.431;-5.0694,1.1915,9.1765;-3.3843,.718,9.0169;-4.8042,-.3965,7.8543;-4.9163,-1.3963,8.6314;-5.5625,-.2637,7.05;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263320568225</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000228769053 0.000049252331 0.026285791164 0.008381626812</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001967049272 0.001311366181</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.119339691 0.000011065 0.000066697 0.000267321 0.000852520 0.001241417 0.001472467 0.001663243 0.002520705 0.002845106 0.003103223 0.003447895 0.003962129 0.004991821 0.005208382 0.006155001 0.006733386 0.007869750 0.009460960 0.011784158 0.012509788 0.012898392 0.014605053 0.015351294 0.019020517 0.019799901 0.023657008 0.024316913 0.027678785 0.029696388 0.030400186 0.037101788 0.039193660 0.040377398 0.042055942 0.043815000 0.045707086 0.047778828 0.050181920 0.050891582 0.052836704 0.053422196 0.053998920 0.056962075 0.058725697 0.059690621 0.060995405 0.065394440 0.066024555 0.066939323 0.069840783 0.074537760 0.077062816 0.077291666 0.077821842 0.079082664 0.081754516 0.084520164 0.089453869 0.093277370 0.098198681 0.103839545 0.105068416 0.108386778 0.111145013 0.114151062 0.114701263 0.116478168 0.117822035 0.129769058 0.136749708 0.139631035 0.142714383 0.145929692 0.147958804 0.151077531 0.154991168 0.162924031 0.168535554 0.170453737 0.175119594 0.188383786 0.194164216 0.198117600 0.207600041 0.209684831 0.211027883 0.223461412 0.232538349 0.246731646 0.258132496 0.282212219 0.299236861 0.319555853 0.359998850 0.383226306 0.393507354 0.434904444 0.489568134 0.550861275 0.554352262 0.607957603 0.614430494 0.622872319 0.665597204 0.722644759 0.760334188 0.769254987 0.770725221 0.774404146 0.780189477 0.781701331 0.792782303 0.803402121 0.807666429 0.826248190 0.836555899 0.842709966 0.849856937 0.851850595 0.855180844 0.886293609 0.896702831 0.902472030 0.906420609 0.910599209 0.920564497 0.922104725 0.926986905 0.934161456 0.966262258 0.982034657 1.070772816 1.103217577 1.287016808</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">76</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.72450894" y3="-2.06711938" z3="1.6440879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.13803704" y3="-1.13019966" z3="2.05626683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.20317166" y3="-2.23246489" z3="0.66394806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.6452214" y3="-1.90842532" z3="1.46804238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.96161707" y3="-3.25486882" z3="2.57632478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.63692881" y3="-4.18158153" z3="2.0703898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.04644442" y3="-3.37050495" z3="2.75982754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23410789" y3="-3.16414431" z3="3.91928976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.14261649" y3="-3.10606026" z3="3.74586412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.41398676" y3="-4.08816058" z3="4.49597612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.66935744" y3="-1.96945966" z3="4.78038914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.76637431" y3="-2.00928287" z3="4.9205418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.41924845" y3="-1.01793692" z3="4.2828934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.02472536" y3="-2.01499103" z3="6.13788347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12512441" y3="-1.29363874" z3="7.66007728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69330017" y3="-2.29445237" z3="7.47170956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.5818501" y3="-1.36623184" z3="8.66511695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00599054" y3="-0.25242653" z3="7.66246496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4347221" y3="0.75664737" z3="7.81516907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53144461" y3="-0.23354719" z3="6.66398572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04720822" y3="-0.5128853" z3="8.7381168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.53921539" y3="-1.48453941" z3="8.53771689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.46280948" y3="-0.62456939" z3="9.71280053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11188398" y3="0.58096453" z3="8.86158581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.77316641" y3="0.33321202" z3="9.71094197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.61975142" y3="1.53647664" z3="9.12681777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.96302092" y3="0.77995242" z3="7.6088108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.36295306" y3="1.14469817" z3="6.75733816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.76474158" y3="1.5169333" z3="7.78560307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.44068561" y3="-0.16771239" z3="7.29985265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.38385427" y3="-2.97637165" z3="6.92388493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.65264663" y3="-2.45291" z3="7.88921745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.18546112" y3="-1.00760153" z3="6.61509992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.96505842" y3="-0.20256853" z3="5.90477975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.73684048" y3="3.36031523" z3="8.133728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.51756496" y3="3.67101278" z3="8.85015341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.60528142" y3="4.17608966" z3="7.40308307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.79112172" y3="3.25581252" z3="8.69507703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.10766161" y3="2.05105182" z3="7.44223054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.03733108" y3="2.18882524" z3="6.85927601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.32139157" y3="1.79444404" z3="6.71217798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.29506965" y3="0.90409043" z3="8.4295768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06189288" y3="1.18995582" z3="9.17669576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37797553" y3="0.71390089" z3="9.01309746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80245882" y3="-0.4015097" z3="7.85703398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.91493231" y3="-1.39953214" z3="8.63664584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.56198069" y3="-0.2693487" z3="7.0537608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7245,-2.0671,1.6441;-5.138,-1.1302,2.0563;-5.2032,-2.2325,.6639;-3.6452,-1.9084,1.468;-4.9616,-3.2549,2.5763;-4.6369,-4.1816,2.0704;-6.0464,-3.3705,2.7598;-4.2341,-3.1641,3.9193;-3.1426,-3.1061,3.7459;-4.414,-4.0882,4.496;-4.6694,-1.9695,4.7804;-5.7664,-2.0093,4.9205;-4.4192,-1.0179,4.2829;-4.0247,-2.015,6.1379;-2.1251,-1.2936,7.6601;-1.6933,-2.2945,7.4717;-2.5819,-1.3662,8.6651;-1.006,-.2524,7.6625;-1.4347,.7566,7.8152;-.5314,-.2335,6.664;.0472,-.5129,8.7381;.5392,-1.4845,8.5377;-.4628,-.6246,9.7128;1.1119,.581,8.8616;1.7732,.3332,9.7109;.6198,1.5365,9.1268;1.963,.78,7.6088;1.363,1.1447,6.7573;2.7647,1.5169,7.7856;2.4407,-.1677,7.2999;-4.3839,-2.9764,6.9239;-4.6526,-2.4529,7.8892;-3.1855,-1.0076,6.6151;-2.9651,-.2026,5.9048;-3.7368,3.3603,8.1337;-4.5176,3.671,8.8502;-3.6053,4.1761,7.4031;-2.7911,3.2558,8.6951;-4.1077,2.0511,7.4422;-5.0373,2.1888,6.8593;-3.3214,1.7944,6.7122;-4.2951,.9041,8.4296;-5.0619,1.19,9.1767;-3.378,.7139,9.0131;-4.8025,-.4015,7.857;-4.9149,-1.3995,8.6366;-5.562,-.2693,7.0538;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263316465150</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000734003550 0.000187250508 0.018083403370 0.006344600028</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119339908 0.000060955 0.000189105 0.000270098 0.000858836 0.001242599 0.001471613 0.001662911 0.002523811 0.002841256 0.003106508 0.003447936 0.003961330 0.004992285 0.005213839 0.006161506 0.006734081 0.007871499 0.009459028 0.011790254 0.012511440 0.012908108 0.014603209 0.015351460 0.019020963 0.019803749 0.023658667 0.024322930 0.027681528 0.029698016 0.030400411 0.037103006 0.039193677 0.040377381 0.042056317 0.043815827 0.045708223 0.047779803 0.050183837 0.050891966 0.052836891 0.053421847 0.054000327 0.056962217 0.058725941 0.059692962 0.060997520 0.065394254 0.066026367 0.066940568 0.069841235 0.074540818 0.077066144 0.077303225 0.077830821 0.079084218 0.081757489 0.084521905 0.089453648 0.093277884 0.098199476 0.103838592 0.105069127 0.108387249 0.111145508 0.114152152 0.114701270 0.116478292 0.117822145 0.129769141 0.136749801 0.139631174 0.142714597 0.145934044 0.147963549 0.151077506 0.154991855 0.162923981 0.168542114 0.170454631 0.175127200 0.188384127 0.194170369 0.198117876 0.207602101 0.209685646 0.211030061 0.223469353 0.232539783 0.246735587 0.258134829 0.282221086 0.299239576 0.319564188 0.360007659 0.383230109 0.393513672 0.434904748 0.489568065 0.550862633 0.554352396 0.607957893 0.614430608 0.622874216 0.665609255 0.722647972 0.760352738 0.769261086 0.770725338 0.774406048 0.780194629 0.781714994 0.792783909 0.803407270 0.807669605 0.826248212 0.836597822 0.842729133 0.849872006 0.851851145 0.855182645 0.886324401 0.896703056 0.902472223 0.906428241 0.910609882 0.920566842 0.922107064 0.927011106 0.934174620 0.966272568 0.982036822 1.070780140 1.103217835 1.287017819</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">77</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.73572554" y3="-2.07991225" z3="1.63834623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.14898749" y3="-1.14152379" z3="2.04783263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.21836117" y3="-2.25054829" z3="0.66092773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.65720577" y3="-1.9207553" z3="1.45699181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.96561888" y3="-3.26305623" z3="2.57695035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64216098" y3="-4.19190657" z3="2.07394813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.04919416" y3="-3.37958688" z3="2.76655432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23082599" y3="-3.16439032" z3="3.91574627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.14049079" y3="-3.10605759" z3="3.73657023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.40674532" y3="-4.08517257" z3="4.49768661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.66228281" y3="-1.96574093" z3="4.77386367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.75911098" y3="-2.00292674" z3="4.91498235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.4107264" y3="-1.0163686" z3="4.27368392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.01910903" y3="-2.00903032" z3="6.13210902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12416264" y3="-1.28712136" z3="7.65874479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.6925075" y3="-2.28800084" z3="7.47070448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.58213001" y3="-1.36011797" z3="8.66301527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.0041019" y3="-0.24726067" z3="7.66407285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43142597" y3="0.76169556" z3="7.82105216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53019728" y3="-0.22511392" z3="6.66537195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04914513" y3="-0.51416481" z3="8.73845122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.53781933" y3="-1.48660881" z3="8.53466919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.46076515" y3="-0.62760524" z3="9.71324848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11789029" y3="0.57508063" z3="8.86487222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.77820284" y3="0.32237519" z3="9.7138848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.62982202" y3="1.53159823" z3="9.13260748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.96983091" y3="0.77425524" z3="7.61235185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37062609" y3="1.14230958" z3="6.76162273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77311987" y3="1.50946467" z3="7.79150452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.44520157" y3="-0.17376558" z3="7.3015282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.37735864" y3="-2.9717283" z3="6.91697757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.64937023" y3="-2.44952924" z3="7.88219815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.18295685" y3="-1.00045116" z3="6.61201829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.96258123" y3="-0.19360024" z3="5.90370917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.74646304" y3="3.36515902" z3="8.14343895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.53229868" y3="3.67143357" z3="8.85630812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.61368636" y3="4.18332145" z3="7.41549118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.80366649" y3="3.26250131" z3="8.71000539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.10906799" y3="2.056285" z3="7.44656176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.03619079" y3="2.19254108" z3="6.85911209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.31816342" y3="1.80381262" z3="6.7199613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.2977586" y3="0.90635079" z3="8.4303044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06663761" y3="1.18951346" z3="9.17644664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38187867" y3="0.71547578" z3="9.01552983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80281574" y3="-0.39832132" z3="7.85352106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.91537871" y3="-1.39818367" z3="8.63067768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.56103331" y3="-0.26528635" z3="7.04919485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7357,-2.0799,1.6383;-5.149,-1.1415,2.0478;-5.2184,-2.2505,.6609;-3.6572,-1.9208,1.457;-4.9656,-3.2631,2.577;-4.6422,-4.1919,2.0739;-6.0492,-3.3796,2.7666;-4.2308,-3.1644,3.9157;-3.1405,-3.1061,3.7366;-4.4067,-4.0852,4.4977;-4.6623,-1.9657,4.7739;-5.7591,-2.0029,4.915;-4.4107,-1.0164,4.2737;-4.0191,-2.009,6.1321;-2.1242,-1.2871,7.6587;-1.6925,-2.288,7.4707;-2.5821,-1.3601,8.663;-1.0041,-.2473,7.6641;-1.4314,.7617,7.8211;-.5302,-.2251,6.6654;.0491,-.5142,8.7385;.5378,-1.4866,8.5347;-.4608,-.6276,9.7132;1.1179,.5751,8.8649;1.7782,.3224,9.7139;.6298,1.5316,9.1326;1.9698,.7743,7.6124;1.3706,1.1423,6.7616;2.7731,1.5095,7.7915;2.4452,-.1738,7.3015;-4.3774,-2.9717,6.917;-4.6494,-2.4495,7.8822;-3.183,-1.0005,6.612;-2.9626,-.1936,5.9037;-3.7465,3.3652,8.1434;-4.5323,3.6714,8.8563;-3.6137,4.1833,7.4155;-2.8037,3.2625,8.71;-4.1091,2.0563,7.4466;-5.0362,2.1925,6.8591;-3.3182,1.8038,6.72;-4.2978,.9064,8.4303;-5.0666,1.1895,9.1764;-3.3819,.7155,9.0155;-4.8028,-.3983,7.8535;-4.9154,-1.3982,8.6307;-5.561,-.2653,7.0492;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263321167487</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000127184481 0.000031846115 0.006505784776 0.001981717410</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003538167517 0.002358778345</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.119339360 0.000045655 0.000177697 0.000239189 0.000868205 0.001213930 0.001356809 0.001607232 0.002490262 0.002840402 0.003119850 0.003448048 0.003960447 0.004993931 0.005211641 0.006167403 0.006734611 0.007870403 0.009460775 0.011787836 0.012510525 0.012915264 0.014597929 0.015346780 0.019020270 0.019805679 0.023660483 0.024324280 0.027686172 0.029699522 0.030399790 0.037101910 0.039193019 0.040377241 0.042055945 0.043817260 0.045706797 0.047780337 0.050185435 0.050891705 0.052836991 0.053421891 0.053995718 0.056963254 0.058719094 0.059680941 0.060999544 0.065389754 0.066023699 0.066940799 0.069827619 0.074545616 0.077064568 0.077317687 0.077825936 0.079086023 0.081758978 0.084519743 0.089451086 0.093277744 0.098199520 0.103839190 0.105068655 0.108387619 0.111144434 0.114153358 0.114700954 0.116477926 0.117822083 0.129769124 0.136749313 0.139631394 0.142714557 0.145898032 0.147973336 0.151074754 0.154990613 0.162922324 0.168545621 0.170454923 0.175125910 0.188382510 0.194163576 0.198117131 0.207602490 0.209683035 0.211029409 0.223450808 0.232479616 0.246703084 0.258128698 0.282208725 0.299222979 0.319562656 0.360004684 0.383231056 0.393499740 0.434904539 0.489565476 0.550857842 0.554349440 0.607951713 0.614430579 0.622863106 0.665611052 0.722640438 0.760335894 0.769256017 0.770721766 0.774402965 0.780193793 0.781697735 0.792773432 0.803395536 0.807655048 0.826248066 0.836597938 0.842720052 0.849846660 0.851850589 0.855177491 0.886322006 0.896702289 0.902454121 0.906336542 0.910610800 0.920563980 0.922101775 0.927005658 0.934162872 0.966263737 0.982035952 1.070778517 1.103216951 1.287016446</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">78</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.73752444" y3="-2.08456908" z3="1.63572625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.14973027" y3="-1.14511682" z3="2.04367802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.22142001" y3="-2.25705408" z3="0.65928064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.65916331" y3="-1.92652532" z3="1.45265601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.96738608" y3="-3.26559138" z3="2.57733396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64495808" y3="-4.19584138" z3="2.07625372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.05085779" y3="-3.38103691" z3="2.76828089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23153081" y3="-3.1645961" z3="3.91516109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.14131577" y3="-3.1073239" z3="3.73480516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.4075869" y3="-4.08421475" z3="4.49917384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.6614683" y3="-1.96433139" z3="4.77155247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.75834366" y3="-1.99994082" z3="4.91280932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.40882489" y3="-1.01576272" z3="4.27039034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.0182451" y3="-2.00732446" z3="6.12986192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12366656" y3="-1.28571293" z3="7.65678422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.691551" y3="-2.28620263" z3="7.46766652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.58175637" y3="-1.36007549" z3="8.66093562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00388084" y3="-0.24543181" z3="7.66360192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43144966" y3="0.76329967" z3="7.8213079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52937673" y3="-0.22224371" z3="6.6651788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04870173" y3="-0.51319447" z3="8.73839838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.53692074" y3="-1.48588187" z3="8.53456615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.46181393" y3="-0.62665795" z3="9.71289611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11814305" y3="0.57539693" z3="8.86579525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.77705295" y3="0.32261935" z3="9.71586786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.63039098" y3="1.5324211" z3="9.1323903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97206504" y3="0.77325384" z3="7.61439251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37429222" y3="1.14064674" z3="6.76240045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77527151" y3="1.50846268" z3="7.79410063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.44769491" y3="-0.17515372" z3="7.30519675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.37590544" y3="-2.97055288" z3="6.91436507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.64816617" y3="-2.44901916" z3="7.87975218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.18254267" y3="-0.99854459" z3="6.61030504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.96250539" y3="-0.19116819" z3="5.90247793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.74693023" y3="3.36564498" z3="8.14766809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.53255991" y3="3.67045021" z3="8.86144097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.61474789" y3="4.1851025" z3="7.42105623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.80384782" y3="3.26233281" z3="8.71366658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.10943073" y3="2.05776718" z3="7.4487771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.03670342" y3="2.19476462" z3="6.86174031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.31862433" y3="1.80648507" z3="6.72162392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.29773978" y3="0.90640334" z3="8.43091182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06661235" y3="1.1883673" z3="9.17751967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38177388" y3="0.71498877" z3="9.01582457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80252923" y3="-0.39768708" z3="7.85261005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.91489172" y3="-1.39831062" z3="8.62881856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.56065572" y3="-0.26400363" z3="7.04835073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7375,-2.0846,1.6357;-5.1497,-1.1451,2.0437;-5.2214,-2.2571,.6593;-3.6592,-1.9265,1.4527;-4.9674,-3.2656,2.5773;-4.645,-4.1958,2.0763;-6.0509,-3.381,2.7683;-4.2315,-3.1646,3.9152;-3.1413,-3.1073,3.7348;-4.4076,-4.0842,4.4992;-4.6615,-1.9643,4.7716;-5.7583,-1.9999,4.9128;-4.4088,-1.0158,4.2704;-4.0182,-2.0073,6.1299;-2.1237,-1.2857,7.6568;-1.6916,-2.2862,7.4677;-2.5818,-1.3601,8.6609;-1.0039,-.2454,7.6636;-1.4314,.7633,7.8213;-.5294,-.2222,6.6652;.0487,-.5132,8.7384;.5369,-1.4859,8.5346;-.4618,-.6267,9.7129;1.1181,.5754,8.8658;1.7771,.3226,9.7159;.6304,1.5324,9.1324;1.9721,.7733,7.6144;1.3743,1.1406,6.7624;2.7753,1.5085,7.7941;2.4477,-.1752,7.3052;-4.3759,-2.9706,6.9144;-4.6482,-2.449,7.8798;-3.1825,-.9985,6.6103;-2.9625,-.1912,5.9025;-3.7469,3.3656,8.1477;-4.5326,3.6705,8.8614;-3.6147,4.1851,7.4211;-2.8038,3.2623,8.7137;-4.1094,2.0578,7.4488;-5.0367,2.1948,6.8617;-3.3186,1.8065,6.7216;-4.2977,.9064,8.4309;-5.0666,1.1884,9.1775;-3.3818,.715,9.0158;-4.8025,-.3977,7.8526;-4.9149,-1.3983,8.6288;-5.5607,-.264,7.0484;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263321367892</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000216073747 0.000049279374 0.007994778774 0.002861863533</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002082622277 0.001388414851</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.119340572 -0.000076526 0.000149315 0.000249653 0.000795452 0.001050821 0.001266850 0.001575870 0.002443262 0.002843889 0.003117226 0.003448829 0.003961409 0.004994666 0.005213159 0.006170457 0.006735547 0.007872188 0.009461535 0.011786134 0.012507693 0.012913894 0.014594760 0.015342152 0.019019989 0.019806405 0.023661320 0.024316417 0.027688361 0.029700369 0.030398127 0.037101702 0.039191745 0.040376020 0.042054644 0.043814160 0.045705884 0.047779001 0.050186300 0.050892441 0.052834083 0.053421708 0.054006568 0.056963618 0.058708696 0.059667971 0.060999554 0.065391002 0.066020749 0.066943257 0.069803394 0.074549501 0.077058107 0.077315431 0.077815907 0.079086560 0.081759944 0.084517261 0.089437386 0.093278146 0.098199479 0.103839753 0.105068867 0.108388844 0.111143722 0.114151711 0.114701322 0.116474922 0.117821368 0.129769131 0.136747825 0.139631338 0.142714334 0.145846137 0.147975500 0.151072172 0.154989006 0.162919574 0.168548121 0.170455102 0.175124416 0.188381227 0.194154442 0.198115134 0.207602745 0.209677048 0.211028642 0.223424155 0.232424202 0.246638871 0.258111239 0.282186326 0.299205386 0.319560703 0.360002144 0.383231439 0.393481285 0.434904434 0.489558633 0.550848565 0.554343253 0.607935513 0.614430988 0.622847842 0.665616345 0.722642936 0.760294406 0.769253728 0.770717234 0.774395977 0.780197513 0.781708201 0.792754390 0.803374788 0.807628174 0.826248004 0.836598660 0.842696761 0.849772969 0.851842202 0.855168027 0.886291267 0.896697818 0.902412128 0.906166200 0.910602853 0.920550055 0.922096320 0.927006087 0.934131131 0.966256525 0.982034544 1.070771651 1.103218380 1.287015728</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">79</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.74085847" y3="-2.086929" z3="1.63401957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.14982854" y3="-1.14605691" z3="2.04221825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.22701761" y3="-2.25874271" z3="0.65843132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.66236015" y3="-1.93181347" z3="1.4490768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.97151618" y3="-3.26657863" z3="2.57643834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65216199" y3="-4.19767435" z3="2.07498331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.05486764" y3="-3.3795117" z3="2.76923133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23258027" y3="-3.16622333" z3="3.91313085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.14263305" y3="-3.11103294" z3="3.73114532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.40933053" y3="-4.0849322" z3="4.49770981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.65884365" y3="-1.96431443" z3="4.76947943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.75571496" y3="-1.99742527" z3="4.91118394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.40448318" y3="-1.01662718" z3="4.26758991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.01567454" y3="-2.00759893" z3="6.12775878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.1228001" y3="-1.28484294" z3="7.65639831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69036926" y3="-2.28532008" z3="7.46827245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.58126409" y3="-1.35864414" z3="8.6603122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00345539" y3="-0.24440235" z3="7.66296992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43181875" y3="0.76456587" z3="7.81695213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52691946" y3="-0.22373792" z3="6.66555715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04683917" y3="-0.50887922" z3="8.7408921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.5353118" y3="-1.48229831" z3="8.54143425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.46576091" y3="-0.61894556" z3="9.71460237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11603864" y3="0.57983781" z3="8.8670135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.77283827" y3="0.32991331" z3="9.7195362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.62785715" y3="1.53786431" z3="9.1290357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97306227" y3="0.77323435" z3="7.61711501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37745094" y3="1.13759442" z3="6.76229318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77572651" y3="1.50910243" z3="7.79629349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.44959372" y3="-0.17625688" z3="7.31251108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.3731843" y3="-2.97121949" z3="6.91181571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.64714215" y3="-2.44976077" z3="7.87716283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.1811884" y3="-0.99831383" z3="6.60907001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.96111438" y3="-0.19057502" z3="5.90165422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.74240752" y3="3.36342206" z3="8.15081442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.52456513" y3="3.66807585" z3="8.86844064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.61158632" y3="4.18427576" z3="7.42556129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.79722969" y3="3.25702022" z3="8.71276485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.11018653" y3="2.05783561" z3="7.45041933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.03919934" y3="2.1980525" z3="6.86689009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.32244155" y3="1.80639243" z3="6.71999796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.29758588" y3="0.90491215" z3="8.43086171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06601086" y3="1.18549975" z3="9.17843848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38116897" y3="0.71295006" z3="9.01488567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80214278" y3="-0.39854195" z3="7.85085237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.9151619" y3="-1.39979114" z3="8.62614471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.55962806" y3="-0.26422089" z3="7.04599153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7409,-2.0869,1.634;-5.1498,-1.1461,2.0422;-5.227,-2.2587,.6584;-3.6624,-1.9318,1.4491;-4.9715,-3.2666,2.5764;-4.6522,-4.1977,2.075;-6.0549,-3.3795,2.7692;-4.2326,-3.1662,3.9131;-3.1426,-3.111,3.7311;-4.4093,-4.0849,4.4977;-4.6588,-1.9643,4.7695;-5.7557,-1.9974,4.9112;-4.4045,-1.0166,4.2676;-4.0157,-2.0076,6.1278;-2.1228,-1.2848,7.6564;-1.6904,-2.2853,7.4683;-2.5813,-1.3586,8.6603;-1.0035,-.2444,7.663;-1.4318,.7646,7.817;-.5269,-.2237,6.6656;.0468,-.5089,8.7409;.5353,-1.4823,8.5414;-.4658,-.6189,9.7146;1.116,.5798,8.867;1.7728,.3299,9.7195;.6279,1.5379,9.129;1.9731,.7732,7.6171;1.3775,1.1376,6.7623;2.7757,1.5091,7.7963;2.4496,-.1763,7.3125;-4.3732,-2.9712,6.9118;-4.6471,-2.4498,7.8772;-3.1812,-.9983,6.6091;-2.9611,-.1906,5.9017;-3.7424,3.3634,8.1508;-4.5246,3.6681,8.8684;-3.6116,4.1843,7.4256;-2.7972,3.257,8.7128;-4.1102,2.0578,7.4504;-5.0392,2.1981,6.8669;-3.3224,1.8064,6.72;-4.2976,.9049,8.4309;-5.066,1.1855,9.1784;-3.3812,.713,9.0149;-4.8021,-.3985,7.8509;-4.9152,-1.3998,8.6261;-5.5596,-.2642,7.046;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263321687703</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000408914779 0.000075913147 0.012413975318 0.004124738955</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119341239 -0.000127987 0.000056785 0.000234253 0.000641332 0.001038677 0.001287365 0.001579631 0.002411753 0.002849978 0.003122780 0.003452060 0.003958850 0.004995848 0.005215092 0.006176493 0.006737636 0.007873471 0.009463075 0.011787535 0.012507192 0.012904294 0.014589197 0.015338126 0.019019783 0.019808437 0.023662267 0.024324334 0.027689924 0.029701217 0.030398278 0.037101759 0.039190591 0.040373981 0.042054186 0.043811774 0.045706357 0.047777430 0.050186596 0.050892787 0.052831242 0.053421882 0.054014310 0.056964853 0.058699670 0.059651514 0.060999649 0.065394695 0.066020694 0.066948548 0.069800368 0.074550166 0.077061868 0.077364064 0.077822025 0.079087913 0.081761523 0.084514844 0.089418235 0.093278471 0.098199796 0.103840972 0.105069361 0.108389112 0.111143055 0.114145397 0.114701274 0.116472315 0.117820706 0.129769167 0.136747620 0.139631480 0.142714294 0.145815949 0.147970559 0.151071495 0.154988462 0.162920293 0.168547715 0.170456496 0.175124787 0.188380656 0.194150245 0.198113790 0.207604183 0.209675770 0.211027658 0.223409208 0.232418977 0.246598727 0.258099174 0.282175818 0.299199248 0.319559517 0.360005613 0.383232775 0.393474166 0.434904153 0.489553226 0.550844581 0.554339450 0.607927742 0.614431734 0.622837842 0.665627307 0.722650537 0.760276576 0.769251791 0.770714878 0.774390550 0.780203782 0.781733505 0.792741848 0.803362750 0.807611439 0.826247935 0.836651134 0.842701197 0.849744026 0.851841280 0.855158946 0.886275311 0.896699210 0.902387013 0.906037516 0.910596097 0.920546149 0.922094113 0.927007172 0.934120197 0.966252687 0.982035115 1.070771897 1.103224853 1.287013581</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">80</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.73495771" y3="-2.08740126" z3="1.63212911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.14167641" y3="-1.14503373" z3="2.03857761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.219975" y3="-2.25876567" z3="0.6562665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.65585542" y3="-1.93579901" z3="1.44823911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.97116153" y3="-3.26579367" z3="2.57587721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65287924" y3="-4.19850554" z3="2.07679857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.05525818" y3="-3.37567717" z3="2.76641112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23593009" y3="-3.16624712" z3="3.91377739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.14548888" y3="-3.11257736" z3="3.73370381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.41509038" y3="-4.0849052" z3="4.49863837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.66249511" y3="-1.96442376" z3="4.76925851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.75930436" y3="-1.99744351" z3="4.91132741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.40802176" y3="-1.01687886" z3="4.26722209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.0182042" y3="-2.00794458" z3="6.12721138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12287891" y3="-1.28541014" z3="7.65316479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68925194" y3="-2.28512385" z3="7.46315977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.58041303" y3="-1.36122987" z3="8.65754625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00482511" y3="-0.24289777" z3="7.65996843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43489765" y3="0.76588912" z3="7.81084005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52589289" y3="-0.22369058" z3="6.66338719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04328528" y3="-0.50292541" z3="8.74111416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.53212653" y3="-1.47732531" z3="8.54689785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.47163567" y3="-0.60879627" z3="9.71430419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11251182" y3="0.58629087" z3="8.86475212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.76557451" y3="0.34192375" z3="9.72205959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.62348442" y3="1.5463282" z3="9.11814599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97524182" y3="0.7705127" z3="7.61712312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38340001" y3="1.12849499" z3="6.75679508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77707561" y3="1.50780226" z3="7.79469629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.4531136" y3="-0.18120809" z3="7.32178607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.3746393" y3="-2.97190803" z3="6.91130876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.64685537" y3="-2.45107704" z3="7.877227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.18270664" y3="-0.99893346" z3="6.60767245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.96381992" y3="-0.19099019" z3="5.90011145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.73646824" y3="3.36028081" z3="8.15432182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.51215115" y3="3.66490683" z3="8.87922876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.60971461" y3="4.18266175" z3="7.43005547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.78687404" y3="3.25023759" z3="8.70830127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.11283349" y3="2.05731515" z3="7.4535262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.04559278" y3="2.20138349" z3="6.87679457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.33086939" y3="1.80519117" z3="6.71695229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.29666971" y3="0.90294636" z3="8.43289662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06278372" y3="1.18221272" z3="9.18333265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37839817" y3="0.71047428" z3="9.01381228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.8022715" y3="-0.39980337" z3="7.85250957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.9137842" y3="-1.40184609" z3="8.62712934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.56077193" y3="-0.26495284" z3="7.0489922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.735,-2.0874,1.6321;-5.1417,-1.145,2.0386;-5.22,-2.2588,.6563;-3.6559,-1.9358,1.4482;-4.9712,-3.2658,2.5759;-4.6529,-4.1985,2.0768;-6.0553,-3.3757,2.7664;-4.2359,-3.1662,3.9138;-3.1455,-3.1126,3.7337;-4.4151,-4.0849,4.4986;-4.6625,-1.9644,4.7693;-5.7593,-1.9974,4.9113;-4.408,-1.0169,4.2672;-4.0182,-2.0079,6.1272;-2.1229,-1.2854,7.6532;-1.6893,-2.2851,7.4632;-2.5804,-1.3612,8.6575;-1.0048,-.2429,7.66;-1.4349,.7659,7.8108;-.5259,-.2237,6.6634;.0433,-.5029,8.7411;.5321,-1.4773,8.5469;-.4716,-.6088,9.7143;1.1125,.5863,8.8648;1.7656,.3419,9.7221;.6235,1.5463,9.1181;1.9752,.7705,7.6171;1.3834,1.1285,6.7568;2.7771,1.5078,7.7947;2.4531,-.1812,7.3218;-4.3746,-2.9719,6.9113;-4.6469,-2.4511,7.8772;-3.1827,-.9989,6.6077;-2.9638,-.191,5.9001;-3.7365,3.3603,8.1543;-4.5122,3.6649,8.8792;-3.6097,4.1827,7.4301;-2.7869,3.2502,8.7083;-4.1128,2.0573,7.4535;-5.0456,2.2014,6.8768;-3.3309,1.8052,6.717;-4.2967,.9029,8.4329;-5.0628,1.1822,9.1833;-3.3784,.7105,9.0138;-4.8023,-.3998,7.8525;-4.9138,-1.4018,8.6271;-5.5608,-.265,7.049;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263321792343</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000655317048 0.000118706687 0.020783972912 0.005953089539</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119342182 -0.000220508 0.000071453 0.000242113 0.000648170 0.001100607 0.001310546 0.001581006 0.002415674 0.002856245 0.003134523 0.003455144 0.003959572 0.004996760 0.005226040 0.006188030 0.006743678 0.007874185 0.009465257 0.011788703 0.012508717 0.012904306 0.014591888 0.015339040 0.019019976 0.019809488 0.023662691 0.024327145 0.027690876 0.029702509 0.030398213 0.037101978 0.039190597 0.040373849 0.042055048 0.043812145 0.045706424 0.047778224 0.050186650 0.050893594 0.052831944 0.053421731 0.054027671 0.056967111 0.058700291 0.059664675 0.061000107 0.065404575 0.066022466 0.066953744 0.069800077 0.074558980 0.077062657 0.077412909 0.077823486 0.079095806 0.081761581 0.084513777 0.089423909 0.093278699 0.098199843 0.103843561 0.105070891 0.108389232 0.111144204 0.114145450 0.114701332 0.116472316 0.117820706 0.129769145 0.136747654 0.139631408 0.142714230 0.145817935 0.147970680 0.151072249 0.154988717 0.162920424 0.168547818 0.170458164 0.175125505 0.188381933 0.194151391 0.198114095 0.207603758 0.209680346 0.211028445 0.223407543 0.232444902 0.246601563 0.258097010 0.282178694 0.299199593 0.319558853 0.360014689 0.383233789 0.393475337 0.434904794 0.489556306 0.550844840 0.554339449 0.607927935 0.614432454 0.622846760 0.665641174 0.722668909 0.760282338 0.769255788 0.770718761 0.774390678 0.780214846 0.781826371 0.792743531 0.803362856 0.807612176 0.826247967 0.836727808 0.842707247 0.849750061 0.851844023 0.855158929 0.886275260 0.896704560 0.902393493 0.906044341 0.910596806 0.920553990 0.922094338 0.927011874 0.934125143 0.966268508 0.982036291 1.070773228 1.103241239 1.287015338</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">81</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.72991971" y3="-2.08642538" z3="1.63167914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.13799874" y3="-1.14463777" z3="2.03869147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.21422137" y3="-2.25765993" z3="0.65483879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.65072708" y3="-1.93342372" z3="1.44931156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.96439196" y3="-3.26530254" z3="2.57345925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64403874" y3="-4.19647206" z3="2.07286192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.04836596" y3="-3.37761565" z3="2.76262629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.22921154" y3="-3.16505967" z3="3.91276291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.13895415" y3="-3.10666565" z3="3.73442403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.40526839" y3="-4.0849174" z3="4.49513957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.6611181" y3="-1.96536923" z3="4.76986991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.75790846" y3="-2.0030451" z3="4.91024864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.40993436" y3="-1.01631693" z3="4.26907199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.01902019" y3="-2.0075236" z3="6.12854338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.1258759" y3="-1.28251092" z3="7.65614259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69383697" y3="-2.2832887" z3="7.46914347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.58238617" y3="-1.35457816" z3="8.66099966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00680447" y3="-0.24197365" z3="7.65821951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43611581" y3="0.76818946" z3="7.80163832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52682207" y3="-0.22987119" z3="6.66237814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03932012" y3="-0.49643036" z3="8.74257352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.52404286" y3="-1.47471484" z3="8.55811546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.47655628" y3="-0.59066551" z3="9.71617711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11293553" y3="0.58920376" z3="8.85669423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.76323124" y3="0.35070009" z3="9.71731242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.62789665" y3="1.55401355" z3="9.0992765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97883684" y3="0.75699513" z3="7.60911261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39032916" y3="1.10771102" z3="6.74377008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78276558" y3="1.49337165" z3="7.78016559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.45421824" y3="-0.19962234" z3="7.32514591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.37536032" y3="-2.97171774" z3="6.91230812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.64909319" y3="-2.45102342" z3="7.87833436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.18591863" y3="-0.99717307" z3="6.61000873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.96729366" y3="-0.18890485" z3="5.90271819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.73674636" y3="3.35952683" z3="8.15984953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.50579542" y3="3.66316791" z3="8.89195959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.61466478" y3="4.1838769" z3="7.43700831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.78282787" y3="3.24639153" z3="8.70555782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.12103612" y3="2.05919314" z3="7.45854646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.0577402" y3="2.20665406" z3="6.88926903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.34524339" y3="1.807527" z3="6.71545508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.29994794" y3="0.90260532" z3="8.43627107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0637127" y3="1.17926416" z3="9.19005072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37925567" y3="0.71043284" z3="9.01349933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80557769" y3="-0.3998144" z3="7.8547083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.91731883" y3="-1.40222926" z3="8.62860602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.56405109" y3="-0.26453399" z3="7.0508072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7299,-2.0864,1.6317;-5.138,-1.1446,2.0387;-5.2142,-2.2577,.6548;-3.6507,-1.9334,1.4493;-4.9644,-3.2653,2.5735;-4.644,-4.1965,2.0729;-6.0484,-3.3776,2.7626;-4.2292,-3.1651,3.9128;-3.139,-3.1067,3.7344;-4.4053,-4.0849,4.4951;-4.6611,-1.9654,4.7699;-5.7579,-2.003,4.9102;-4.4099,-1.0163,4.2691;-4.019,-2.0075,6.1285;-2.1259,-1.2825,7.6561;-1.6938,-2.2833,7.4691;-2.5824,-1.3546,8.661;-1.0068,-.242,7.6582;-1.4361,.7682,7.8016;-.5268,-.2299,6.6624;.0393,-.4964,8.7426;.524,-1.4747,8.5581;-.4766,-.5907,9.7162;1.1129,.5892,8.8567;1.7632,.3507,9.7173;.6279,1.554,9.0993;1.9788,.757,7.6091;1.3903,1.1077,6.7438;2.7828,1.4934,7.7802;2.4542,-.1996,7.3251;-4.3754,-2.9717,6.9123;-4.6491,-2.451,7.8783;-3.1859,-.9972,6.61;-2.9673,-.1889,5.9027;-3.7367,3.3595,8.1598;-4.5058,3.6632,8.892;-3.6147,4.1839,7.437;-2.7828,3.2464,8.7056;-4.121,2.0592,7.4585;-5.0577,2.2067,6.8893;-3.3452,1.8075,6.7155;-4.2999,.9026,8.4363;-5.0637,1.1793,9.1901;-3.3793,.7104,9.0135;-4.8056,-.3998,7.8547;-4.9173,-1.4022,8.6286;-5.5641,-.2645,7.0508;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263321316005</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001014461329 0.000182362947 0.026850760775 0.008388292044</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119344013 -0.000076902 0.000107732 0.000243108 0.000643972 0.001124769 0.001362612 0.001580875 0.002421115 0.002864766 0.003155360 0.003457525 0.003960082 0.004998712 0.005237954 0.006202712 0.006748694 0.007874120 0.009469948 0.011792648 0.012510498 0.012904927 0.014598772 0.015340144 0.019020234 0.019811276 0.023663301 0.024336887 0.027692606 0.029704299 0.030398434 0.037102390 0.039191000 0.040373989 0.042055561 0.043813158 0.045707684 0.047780220 0.050186644 0.050894743 0.052832657 0.053422481 0.054067603 0.056968506 0.058701723 0.059683925 0.061002002 0.065427792 0.066030283 0.066970785 0.069800061 0.074571371 0.077063676 0.077466486 0.077829738 0.079112576 0.081761846 0.084515979 0.089429466 0.093279568 0.098200053 0.103847760 0.105072837 0.108390418 0.111149346 0.114148121 0.114702484 0.116472704 0.117820961 0.129769478 0.136747715 0.139631091 0.142714132 0.145824011 0.147970717 0.151072840 0.154988914 0.162921665 0.168548212 0.170463434 0.175130398 0.188382420 0.194152493 0.198114887 0.207605581 0.209682906 0.211030091 0.223406087 0.232457589 0.246607923 0.258099436 0.282181408 0.299201194 0.319558816 0.360033706 0.383238426 0.393475462 0.434905030 0.489565352 0.550845286 0.554339919 0.607927994 0.614433772 0.622862861 0.665667318 0.722721301 0.760290744 0.769260237 0.770722323 0.774390704 0.780230677 0.782012844 0.792743690 0.803363882 0.807614411 0.826247915 0.836935820 0.842732481 0.849770391 0.851861101 0.855159335 0.886275665 0.896731404 0.902395896 0.906078523 0.910599677 0.920563718 0.922097124 0.927036862 0.934131676 0.966299612 0.982038764 1.070776934 1.103274176 1.287022371</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">82</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.71141967" y3="-2.07994503" z3="1.63400792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.12743488" y3="-1.1411221" z3="2.03920679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.18760086" y3="-2.25258631" z3="0.65407783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.63193694" y3="-1.92092571" z3="1.45863892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.94682117" y3="-3.26198439" z3="2.57351967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.61718798" y3="-4.19118467" z3="2.07522512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.03160942" y3="-3.38058431" z3="2.7547503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.22339975" y3="-3.15970036" z3="3.91760511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.13214913" y3="-3.09272575" z3="3.74618862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.39646361" y3="-4.08295159" z3="4.49721926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.67013151" y3="-1.96661277" z3="4.77537759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.76677542" y3="-2.01530818" z3="4.9138651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.42650416" y3="-1.01408597" z3="4.27725061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.02802222" y3="-2.00663673" z3="6.13441806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13119083" y3="-1.28111856" z3="7.65717203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.70031836" y3="-2.28252808" z3="7.46995429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.58547657" y3="-1.35196096" z3="8.66340734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.01098596" y3="-0.24082591" z3="7.65567824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43885423" y3="0.76983764" z3="7.80003057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53322285" y3="-0.22955708" z3="6.65844151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03768704" y3="-0.49528923" z3="8.73732523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.5175068" y3="-1.47639373" z3="8.55502481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.47574597" y3="-0.58369327" z3="9.71304404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11690312" y3="0.5860352" z3="8.84328804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.766526" y3="0.35074674" z3="9.70567959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.63670269" y3="1.55494611" z3="9.07906083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.98326531" y3="0.74001816" z3="7.59397306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39613652" y3="1.08646559" z3="6.7258003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.79066444" y3="1.47423844" z3="7.75931835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.45408504" y3="-0.22082945" z3="7.3175069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.38270904" y3="-2.97064154" z3="6.91922677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.6527919" y3="-2.45025927" z3="7.88561758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.19345126" y3="-0.99625566" z3="6.61365633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.97655629" y3="-0.18832335" z3="5.90543772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.74408051" y3="3.36131156" z3="8.16146539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.51070419" y3="3.66448763" z3="8.89635058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.62529581" y3="4.18556409" z3="7.43799352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.78813419" y3="3.24906788" z3="8.70372944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.12986617" y3="2.06046579" z3="7.46197635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.06861593" y3="2.20706847" z3="6.89589886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.35645414" y3="1.80894166" z3="6.71633197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.30471572" y3="0.90436394" z3="8.44093678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06641132" y3="1.18081663" z3="9.19683901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38212475" y3="0.71347067" z3="9.015529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.81093688" y3="-0.39874637" z3="7.86179759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.91943203" y3="-1.40105017" z3="8.63649339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.57142939" y3="-0.26468242" z3="7.06001552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7114,-2.0799,1.634;-5.1274,-1.1411,2.0392;-5.1876,-2.2526,.6541;-3.6319,-1.9209,1.4586;-4.9468,-3.262,2.5735;-4.6172,-4.1912,2.0752;-6.0316,-3.3806,2.7548;-4.2234,-3.1597,3.9176;-3.1321,-3.0927,3.7462;-4.3965,-4.083,4.4972;-4.6701,-1.9666,4.7754;-5.7668,-2.0153,4.9139;-4.4265,-1.0141,4.2773;-4.028,-2.0066,6.1344;-2.1312,-1.2811,7.6572;-1.7003,-2.2825,7.47;-2.5855,-1.352,8.6634;-1.011,-.2408,7.6557;-1.4389,.7698,7.8;-.5332,-.2296,6.6584;.0377,-.4953,8.7373;.5175,-1.4764,8.555;-.4757,-.5837,9.713;1.1169,.586,8.8433;1.7665,.3507,9.7057;.6367,1.5549,9.0791;1.9833,.74,7.594;1.3961,1.0865,6.7258;2.7907,1.4742,7.7593;2.4541,-.2208,7.3175;-4.3827,-2.9706,6.9192;-4.6528,-2.4503,7.8856;-3.1935,-.9963,6.6137;-2.9766,-.1883,5.9054;-3.7441,3.3613,8.1615;-4.5107,3.6645,8.8964;-3.6253,4.1856,7.438;-2.7881,3.2491,8.7037;-4.1299,2.0605,7.462;-5.0686,2.2071,6.8959;-3.3565,1.8089,6.7163;-4.3047,.9044,8.4409;-5.0664,1.1808,9.1968;-3.3821,.7135,9.0155;-4.8109,-.3987,7.8618;-4.9194,-1.4011,8.6365;-5.5714,-.2647,7.06;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263321402107</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000774954941 0.000139205175 0.024549188056 0.008405660125</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119344901 -0.000037909 0.000137127 0.000243161 0.000642756 0.001134748 0.001380977 0.001581226 0.002421398 0.002870972 0.003167662 0.003458288 0.003958965 0.005000539 0.005244714 0.006207402 0.006756338 0.007873909 0.009473750 0.011793711 0.012509776 0.012905698 0.014603011 0.015341775 0.019020666 0.019812736 0.023664482 0.024341974 0.027693700 0.029705046 0.030398329 0.037102638 0.039190973 0.040373956 0.042056636 0.043813792 0.045707661 0.047781161 0.050187532 0.050895591 0.052832914 0.053422526 0.054082101 0.056970385 0.058701844 0.059702778 0.061003016 0.065434920 0.066034830 0.066976788 0.069800991 0.074575819 0.077063947 0.077493371 0.077834107 0.079118836 0.081762635 0.084517416 0.089433149 0.093279785 0.098200011 0.103850687 0.105074341 0.108390787 0.111151836 0.114149497 0.114702453 0.116472922 0.117821404 0.129769489 0.136747850 0.139630976 0.142714250 0.145824262 0.147971501 0.151073389 0.154989005 0.162922452 0.168549117 0.170464783 0.175135551 0.188382613 0.194154132 0.198115128 0.207605059 0.209685897 0.211030622 0.223408380 0.232468586 0.246616149 0.258105125 0.282184205 0.299202529 0.319560281 0.360042571 0.383238911 0.393475512 0.434905409 0.489566948 0.550845830 0.554340187 0.607928176 0.614435189 0.622866719 0.665679660 0.722738301 0.760299927 0.769265407 0.770723321 0.774390866 0.780237955 0.782095165 0.792743625 0.803365184 0.807615161 0.826248019 0.837030615 0.842741389 0.849786558 0.851863983 0.855159428 0.886276407 0.896739257 0.902396354 0.906079898 0.910600175 0.920575524 0.922097572 0.927049249 0.934136695 0.966308380 0.982042828 1.070777611 1.103289766 1.287027916</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">83</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.70444071" y3="-2.07029816" z3="1.64170353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.13051947" y3="-1.13700853" z3="2.05004556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.17560924" y3="-2.24219016" z3="0.65864751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.62552182" y3="-1.90064105" z3="1.47204914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.93250545" y3="-3.25870236" z3="2.57358283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.5936526" y3="-4.18227509" z3="2.07080046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.01685786" y3="-3.38740206" z3="2.75062457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21300125" y3="-3.15671085" z3="3.92092114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.12183501" y3="-3.08046568" z3="3.75382805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.38063279" y3="-4.08353941" z3="4.49529594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.67164124" y3="-1.96951028" z3="4.78180997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.76811015" y3="-2.02766578" z3="4.91734983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.43470028" y3="-1.01371196" z3="4.2867122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.03266591" y3="-2.00744387" z3="6.14183603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13595455" y3="-1.28139735" z3="7.66407893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.70776059" y3="-2.28431624" z3="7.47917358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.58926043" y3="-1.34830393" z3="8.67084592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.01338207" y3="-0.24442632" z3="7.65826684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.54200765" y3="-0.23223684" z3="6.65822029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04156679" y3="-0.50475977" z3="8.73267558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.51870413" y3="-1.48578987" z3="8.54345083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.46551992" y3="-0.59610118" z3="9.71112854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.12308318" y3="0.57406653" z3="8.83628175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.78000008" y3="0.33207402" z3="9.69090548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.64661746" y3="1.54187271" z3="9.08262843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97837229" y3="0.73520512" z3="7.58078318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38414921" y3="1.08940405" z3="6.72092467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78906098" y3="1.46598543" z3="7.74403985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.44436352" y3="-0.22452553" z3="7.29295771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.38927692" y3="-2.96976973" z3="6.92785681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.65866331" y3="-2.44801768" z3="7.89332929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.19821694" y3="-0.99673706" z3="6.62020085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.98035293" y3="-0.19015501" z3="5.91077458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.75527673" y3="3.36697241" z3="8.1536828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.53062481" y3="3.67182571" z3="8.87840527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.63180413" y3="4.18724134" z3="7.42653276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.80482334" y3="3.2615913" z3="8.70659381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.12911804" y3="2.06060857" z3="7.45807236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.06322807" y3="2.20017839" z3="6.88274358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.34790252" y3="1.80846067" z3="6.72097964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.3079254" y3="0.90869119" z3="8.44128463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07133744" y3="1.18906272" z3="9.1939965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38703447" y3="0.71885373" z3="9.01895032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.81461853" y3="-0.39613382" z3="7.86592846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.9241618" y3="-1.39604589" z3="8.64323394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.57531191" y3="-0.26342642" z3="7.06375255">
                           <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 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7044,-2.0703,1.6417;-5.1305,-1.137,2.05;-5.1756,-2.2422,.6586;-3.6255,-1.9006,1.472;-4.9325,-3.2587,2.5736;-4.5937,-4.1823,2.0708;-6.0169,-3.3874,2.7506;-4.213,-3.1567,3.9209;-3.1218,-3.0805,3.7538;-4.3806,-4.0835,4.4953;-4.6716,-1.9695,4.7818;-5.7681,-2.0277,4.9173;-4.4347,-1.0137,4.2867;-4.0327,-2.0074,6.1418;-2.136,-1.2814,7.6641;-1.7078,-2.2843,7.4792;-2.5893,-1.3483,8.6708;-1.0134,-.2444,7.6583;-1.4381,.767,7.8075;-.542,-.2322,6.6582;.0416,-.5048,8.7327;.5187,-1.4858,8.5435;-.4655,-.5961,9.7111;1.1231,.5741,8.8363;1.78,.3321,9.6909;.6466,1.5419,9.0826;1.9784,.7352,7.5808;1.3841,1.0894,6.7209;2.7891,1.466,7.744;2.4444,-.2245,7.293;-4.3893,-2.9698,6.9279;-4.6587,-2.448,7.8933;-3.1982,-.9967,6.6202;-2.9804,-.1902,5.9108;-3.7553,3.367,8.1537;-4.5306,3.6718,8.8784;-3.6318,4.1872,7.4265;-2.8048,3.2616,8.7066;-4.1291,2.0606,7.4581;-5.0632,2.2002,6.8827;-3.3479,1.8085,6.721;-4.3079,.9087,8.4413;-5.0713,1.1891,9.194;-3.387,.7189,9.019;-4.8146,-.3961,7.8659;-4.9242,-1.396,8.6432;-5.5753,-.2634,7.0638;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263321695621</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000665736949 0.000126538197 0.028665085528 0.008462779772</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119345738 0.000041655 0.000115557 0.000243946 0.000643501 0.001134744 0.001381775 0.001581584 0.002421631 0.002876202 0.003177256 0.003458513 0.003958050 0.005001536 0.005247954 0.006210168 0.006760897 0.007873152 0.009476918 0.011794475 0.012510633 0.012905679 0.014606858 0.015342619 0.019020617 0.019813881 0.023665866 0.024345741 0.027694491 0.029705612 0.030398522 0.037102541 0.039191128 0.040373979 0.042056992 0.043815122 0.045707850 0.047782881 0.050187978 0.050896507 0.052833302 0.053423458 0.054090375 0.056971269 0.058702458 0.059717686 0.061003779 0.065443403 0.066037501 0.066978638 0.069802608 0.074577167 0.077064052 0.077511838 0.077835984 0.079121835 0.081762633 0.084519885 0.089439635 0.093280140 0.098200217 0.103853528 0.105076239 0.108390746 0.111152832 0.114149461 0.114702636 0.116472991 0.117821569 0.129769537 0.136748605 0.139631251 0.142714387 0.145825078 0.147971120 0.151074894 0.154989168 0.162922943 0.168549901 0.170466497 0.175135709 0.188383383 0.194156003 0.198114968 0.207607626 0.209689341 0.211032321 0.223412536 0.232481977 0.246629671 0.258114708 0.282190689 0.299203349 0.319562907 0.360052470 0.383239573 0.393478472 0.434907641 0.489569404 0.550848307 0.554340340 0.607928607 0.614435227 0.622876203 0.665687384 0.722750490 0.760302744 0.769266308 0.770724571 0.774391175 0.780243156 0.782153345 0.792746974 0.803366480 0.807616353 0.826248550 0.837069046 0.842753179 0.849787307 0.851864975 0.855159731 0.886286361 0.896744991 0.902400649 0.906082936 0.910603028 0.920578240 0.922098093 0.927049805 0.934137022 0.966327385 0.982043215 1.070777705 1.103296278 1.287031340</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">84</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.71940193" y3="-2.07878885" z3="1.63660824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.13595807" y3="-1.14100684" z3="2.04391743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.19748983" y3="-2.25069447" z3="0.65719998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.64045522" y3="-1.91795564" z3="1.45973861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.95114875" y3="-3.2620579" z3="2.57463468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.62231769" y3="-4.19012247" z3="2.07378414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.03529936" y3="-3.38170292" z3="2.75846998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.22367991" y3="-3.16086487" z3="3.91720352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.13293147" y3="-3.09522411" z3="3.74353286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.39651492" y3="-4.08370378" z3="4.49681388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.66686383" y3="-1.96669107" z3="4.77558173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.76348471" y3="-2.0128702" z3="4.91433764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.42154653" y3="-1.01481313" z3="4.27717371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.02513399" y3="-2.00740894" z3="6.1345779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12951395" y3="-1.28274863" z3="7.65908398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69894697" y3="-2.28430356" z3="7.47226579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.58491755" y3="-1.35338578" z3="8.66469075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00886915" y3="-0.24343824" z3="7.65898189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4359377" y3="0.76690287" z3="7.80787273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5333942" y3="-0.22886118" z3="6.66086274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04217297" y3="-0.50295131" z3="8.73729985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.52428356" y3="-1.48137612" z3="8.54713625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.46913099" y3="-0.59965376" z3="9.71313294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1185033" y3="0.58030821" z3="8.84951764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.77280082" y3="0.33799652" z3="9.70619482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.63654138" y3="1.54512648" z3="9.09751035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.9783102" y3="0.75009082" z3="7.59810613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38610268" y3="1.10507045" z3="6.73702239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78504074" y3="1.48383845" z3="7.7675661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.44965907" y3="-0.20654028" z3="7.3085158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.3813494" y3="-2.97076996" z3="6.91950446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.6524004" y3="-2.44959929" z3="7.88529932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.19047122" y3="-0.99737865" z3="6.61418609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.97219609" y3="-0.18995329" z3="5.90584197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.74731612" y3="3.36371252" z3="8.15460277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.52192314" y3="3.66792275" z3="8.88054239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.62326983" y3="4.18543314" z3="7.42915847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.79659813" y3="3.25589181" z3="8.70676134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.12307805" y3="2.05932161" z3="7.45631667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.05719005" y3="2.20125388" z3="6.88149433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.3423911" y3="1.80763163" z3="6.71843556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.30307863" y3="0.90575937" z3="8.43735949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06753634" y3="1.18485766" z3="9.18950649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.3829942" y3="0.71505727" z3="9.01599509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80877421" y3="-0.39814234" z3="7.85935526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.91901366" y3="-1.3992519" z3="8.63520655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.56838146" y3="-0.26457869" z3="7.05645113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7194,-2.0788,1.6366;-5.136,-1.141,2.0439;-5.1975,-2.2507,.6572;-3.6405,-1.918,1.4597;-4.9511,-3.2621,2.5746;-4.6223,-4.1901,2.0738;-6.0353,-3.3817,2.7585;-4.2237,-3.1609,3.9172;-3.1329,-3.0952,3.7435;-4.3965,-4.0837,4.4968;-4.6669,-1.9667,4.7756;-5.7635,-2.0129,4.9143;-4.4215,-1.0148,4.2772;-4.0251,-2.0074,6.1346;-2.1295,-1.2827,7.6591;-1.6989,-2.2843,7.4723;-2.5849,-1.3534,8.6647;-1.0089,-.2434,7.659;-1.4359,.7669,7.8079;-.5334,-.2289,6.6609;.0422,-.503,8.7373;.5243,-1.4814,8.5471;-.4691,-.5997,9.7131;1.1185,.5803,8.8495;1.7728,.338,9.7062;.6365,1.5451,9.0975;1.9783,.7501,7.5981;1.3861,1.1051,6.737;2.785,1.4838,7.7676;2.4497,-.2065,7.3085;-4.3813,-2.9708,6.9195;-4.6524,-2.4496,7.8853;-3.1905,-.9974,6.6142;-2.9722,-.19,5.9058;-3.7473,3.3637,8.1546;-4.5219,3.6679,8.8805;-3.6233,4.1854,7.4292;-2.7966,3.2559,8.7068;-4.1231,2.0593,7.4563;-5.0572,2.2013,6.8815;-3.3424,1.8076,6.7184;-4.3031,.9058,8.4374;-5.0675,1.1849,9.1895;-3.383,.7151,9.016;-4.8088,-.3981,7.8594;-4.919,-1.3993,8.6352;-5.5684,-.2646,7.0565;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263323729848</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000138725497 0.000028041243 0.004565332788 0.001330972890</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003243816103 0.002162544069</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.119346050 0.000048592 0.000139189 0.000245379 0.000639884 0.001131810 0.001382484 0.001580902 0.002420942 0.002877957 0.003182902 0.003459295 0.003959220 0.005000855 0.005250322 0.006213494 0.006761237 0.007873494 0.009477125 0.011795164 0.012512734 0.012904836 0.014609402 0.015343298 0.019020424 0.019813610 0.023666410 0.024344766 0.027694723 0.029706159 0.030398457 0.037102570 0.039191176 0.040373757 0.042056919 0.043816133 0.045708048 0.047783819 0.050187854 0.050896700 0.052833507 0.053423072 0.054098422 0.056971795 0.058702194 0.059724342 0.061004521 0.065449055 0.066039487 0.066981280 0.069802547 0.074578092 0.077064084 0.077524098 0.077836265 0.079123394 0.081762487 0.084518235 0.089443424 0.093280442 0.098200258 0.103853638 0.105077310 0.108390849 0.111153511 0.114149340 0.114702532 0.116473002 0.117821608 0.129769662 0.136748521 0.139631278 0.142714381 0.145824621 0.147971520 0.151075043 0.154989117 0.162923157 0.168549138 0.170467533 0.175135230 0.188383573 0.194155072 0.198115059 0.207607573 0.209690020 0.211034028 0.223411247 0.232487647 0.246622077 0.258111394 0.282191434 0.299205012 0.319564409 0.360060029 0.383239177 0.393478633 0.434908251 0.489572057 0.550849866 0.554340301 0.607928744 0.614435757 0.622884039 0.665693734 0.722759502 0.760305396 0.769266617 0.770725132 0.774391413 0.780249134 0.782204039 0.792747123 0.803368314 0.807616389 0.826248715 0.837096881 0.842755441 0.849789932 0.851865346 0.855160279 0.886286129 0.896746720 0.902401421 0.906082597 0.910604235 0.920580409 0.922098359 0.927050415 0.934137128 0.966344650 0.982043079 1.070777784 1.103301243 1.287032466</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">85</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.72256993" y3="-2.07953209" z3="1.63627129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.13794677" y3="-1.14130496" z3="2.043842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.20205516" y3="-2.25137583" z3="0.65749612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.64370381" y3="-1.91952154" z3="1.4580203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.95401255" y3="-3.26234184" z3="2.57493464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.62658036" y3="-4.19083789" z3="2.07390577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.03804809" y3="-3.3810747" z3="2.76023082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.22475145" y3="-3.1612624" z3="3.91656974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.13411984" y3="-3.09696372" z3="3.74152437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.39801071" y3="-4.0835806" z3="4.49691285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.66556103" y3="-1.96608083" z3="4.77481992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.76224309" y3="-2.01048688" z3="4.91407755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.41899806" y3="-1.01470944" z3="4.27598388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.02348907" y3="-2.00731862" z3="6.13364575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12831372" y3="-1.28288941" z3="7.65875002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69767492" y3="-2.28440036" z3="7.4718696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.58409244" y3="-1.35376969" z3="8.66416737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00768069" y3="-0.24358797" z3="7.65933714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43480908" y3="0.76674322" z3="7.80816455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53170462" y3="-0.22886757" z3="6.66145902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04280589" y3="-0.50331118" z3="8.73819979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.52552936" y3="-1.48141848" z3="8.54769558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.46912326" y3="-0.60089198" z3="9.71367237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11854823" y3="0.58043589" z3="8.85189133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.77260916" y3="0.33760679" z3="9.70864194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.63595817" y3="1.54483305" z3="9.10062437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97880342" y3="0.75182997" z3="7.60090645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38676526" y3="1.10748555" z3="6.73991295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78521325" y3="1.48569339" z3="7.77138384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.45062706" y3="-0.2044045" z3="7.31049759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.37968182" y3="-2.97087626" z3="6.91834244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.6511281" y3="-2.44982861" z3="7.88419267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.18893885" y3="-0.99734996" z3="6.61357497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.97055175" y3="-0.18975512" z3="5.90546145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.74789353" y3="3.36375602" z3="8.1537007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.5229721" y3="3.66776653" z3="8.87929836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.62389354" y3="4.18543036" z3="7.4281796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.79731861" y3="3.25638462" z3="8.70629695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.12283119" y3="2.05912781" z3="7.45536797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.05691173" y3="2.20057973" z3="6.88028974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.34184609" y3="1.8077745" z3="6.71763345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.30250171" y3="0.90550391" z3="8.43641449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0671406" y3="1.18434321" z3="9.18849021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38240455" y3="0.71508434" z3="9.01513281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80771616" y3="-0.39852017" z3="7.85828029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.9179708" y3="-1.39967152" z3="8.63409477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.56715407" y3="-0.26510747" z3="7.05519205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7226,-2.0795,1.6363;-5.1379,-1.1413,2.0438;-5.2021,-2.2514,.6575;-3.6437,-1.9195,1.458;-4.954,-3.2623,2.5749;-4.6266,-4.1908,2.0739;-6.038,-3.3811,2.7602;-4.2248,-3.1613,3.9166;-3.1341,-3.097,3.7415;-4.398,-4.0836,4.4969;-4.6656,-1.9661,4.7748;-5.7622,-2.0105,4.9141;-4.419,-1.0147,4.276;-4.0235,-2.0073,6.1336;-2.1283,-1.2829,7.6588;-1.6977,-2.2844,7.4719;-2.5841,-1.3538,8.6642;-1.0077,-.2436,7.6593;-1.4348,.7667,7.8082;-.5317,-.2289,6.6615;.0428,-.5033,8.7382;.5255,-1.4814,8.5477;-.4691,-.6009,9.7137;1.1185,.5804,8.8519;1.7726,.3376,9.7086;.636,1.5448,9.1006;1.9788,.7518,7.6009;1.3868,1.1075,6.7399;2.7852,1.4857,7.7714;2.4506,-.2044,7.3105;-4.3797,-2.9709,6.9183;-4.6511,-2.4498,7.8842;-3.1889,-.9973,6.6136;-2.9706,-.1898,5.9055;-3.7479,3.3638,8.1537;-4.523,3.6678,8.8793;-3.6239,4.1854,7.4282;-2.7973,3.2564,8.7063;-4.1228,2.0591,7.4554;-5.0569,2.2006,6.8803;-3.3418,1.8078,6.7176;-4.3025,.9055,8.4364;-5.0671,1.1843,9.1885;-3.3824,.7151,9.0151;-4.8077,-.3985,7.8583;-4.918,-1.3997,8.6341;-5.5672,-.2651,7.0552;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263323883334</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000074774939 0.000014064518 0.006659900924 0.001924410212</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.006018059053 0.004012039369</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.119346717 0.000051890 0.000143719 0.000247029 0.000556577 0.001123721 0.001378872 0.001585530 0.002423895 0.002876938 0.003186742 0.003456837 0.003959690 0.005000979 0.005252662 0.006216147 0.006758588 0.007872009 0.009478161 0.011795189 0.012513285 0.012904352 0.014610614 0.015343376 0.019019831 0.019813663 0.023666832 0.024345625 0.027695091 0.029706362 0.030397796 0.037102583 0.039190835 0.040371901 0.042056212 0.043815438 0.045707975 0.047784486 0.050187112 0.050896987 0.052833666 0.053422705 0.054105712 0.056971635 0.058701464 0.059731393 0.061005334 0.065452765 0.066040609 0.066984021 0.069801737 0.074578534 0.077064148 0.077533206 0.077836355 0.079124337 0.081762500 0.084517833 0.089444102 0.093280626 0.098197834 0.103854232 0.105077852 0.108389644 0.111154205 0.114149225 0.114700573 0.116472907 0.117821666 0.129769951 0.136748670 0.139631253 0.142714159 0.145818635 0.147971363 0.151074750 0.154988638 0.162922253 0.168548591 0.170467276 0.175135437 0.188383728 0.194154635 0.198115374 0.207606809 0.209690463 0.211034372 0.223409809 0.232467921 0.246620328 0.258110103 0.282191741 0.299201923 0.319564194 0.360062693 0.383238532 0.393477602 0.434906720 0.489571864 0.550849640 0.554339954 0.607928642 0.614436110 0.622887034 0.665696960 0.722763875 0.760303567 0.769265658 0.770725389 0.774389973 0.780250117 0.782226999 0.792746262 0.803366402 0.807613549 0.826248673 0.837111655 0.842754528 0.849785635 0.851863886 0.855154000 0.886279668 0.896746494 0.902401737 0.906057767 0.910604312 0.920579361 0.922092769 0.927051330 0.934136532 0.966346762 0.982041405 1.070777731 1.103303530 1.287033060</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">86</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.72725331" y3="-2.08037579" z3="1.63566737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.14087222" y3="-1.14152877" z3="2.04358057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.20871506" y3="-2.25220769" z3="0.6578936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.64855644" y3="-1.92158693" z3="1.45529766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.95828527" y3="-3.26248491" z3="2.5753562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.63291288" y3="-4.19159967" z3="2.07415693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.0421117" y3="-3.3798442" z3="2.76274357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.22637569" y3="-3.16172984" z3="3.9155565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.13594422" y3="-3.09941919" z3="3.73854521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.40016326" y3="-4.08337042" z3="4.49678641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.66360034" y3="-1.96520748" z3="4.77371669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.7602915" y3="-2.00712368" z3="4.91389155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.4154653" y3="-1.01456948" z3="4.27431624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.02077805" y3="-2.00718223" z3="6.13221932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12638763" y3="-1.28270051" z3="7.65829164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69541446" y3="-2.28406769" z3="7.47137182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.58277647" y3="-1.35399312" z3="8.66340097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00594977" y3="-0.24314868" z3="7.66007121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43337827" y3="0.76708598" z3="7.80879697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52904585" y3="-0.22809038" z3="6.66263294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.043558" y3="-0.5030178" z3="8.73984873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.52655967" y3="-1.48100434" z3="8.54951617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.46925175" y3="-0.60097868" z3="9.71479788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11905576" y3="0.58077672" z3="8.85494538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.77236475" y3="0.33763802" z3="9.71218778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.63617311" y3="1.54501535" z3="9.10367504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.98041781" y3="0.75281287" z3="7.60482748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38913961" y3="1.10899467" z3="6.74355019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78670164" y3="1.48656011" z3="7.77645236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.45243975" y3="-0.20327649" z3="7.31430105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.37663915" y3="-2.97116273" z3="6.91654443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.64874117" y3="-2.45036936" z3="7.88253481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.18653964" y3="-0.99717558" z3="6.61262418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.96816834" y3="-0.18921208" z3="5.90492908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.74971485" y3="3.36379136" z3="8.15243679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.52548172" y3="3.66703707" z3="8.87760891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.6262456" y3="4.18552197" z3="7.42688393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.79931615" y3="3.25751436" z3="8.70551244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.12291541" y3="2.05870305" z3="7.45406063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.05683431" y3="2.19912368" z3="6.87850036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.34131191" y3="1.80811701" z3="6.71675115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.3019438" y3="0.90495456" z3="8.43507822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06693615" y3="1.18322499" z3="9.18699163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38182879" y3="0.71517048" z3="9.01397524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80616746" y3="-0.39934072" z3="7.85671643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.91617385" y3="-1.40062516" z3="8.63242772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.56540641" y3="-0.26631135" z3="7.05338047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7273,-2.0804,1.6357;-5.1409,-1.1415,2.0436;-5.2087,-2.2522,.6579;-3.6486,-1.9216,1.4553;-4.9583,-3.2625,2.5754;-4.6329,-4.1916,2.0742;-6.0421,-3.3798,2.7627;-4.2264,-3.1617,3.9156;-3.1359,-3.0994,3.7385;-4.4002,-4.0834,4.4968;-4.6636,-1.9652,4.7737;-5.7603,-2.0071,4.9139;-4.4155,-1.0146,4.2743;-4.0208,-2.0072,6.1322;-2.1264,-1.2827,7.6583;-1.6954,-2.2841,7.4714;-2.5828,-1.354,8.6634;-1.0059,-.2431,7.6601;-1.4334,.7671,7.8088;-.529,-.2281,6.6626;.0436,-.503,8.7398;.5266,-1.481,8.5495;-.4693,-.601,9.7148;1.1191,.5808,8.8549;1.7724,.3376,9.7122;.6362,1.545,9.1037;1.9804,.7528,7.6048;1.3891,1.109,6.7436;2.7867,1.4866,7.7765;2.4524,-.2033,7.3143;-4.3766,-2.9712,6.9165;-4.6487,-2.4504,7.8825;-3.1865,-.9972,6.6126;-2.9682,-.1892,5.9049;-3.7497,3.3638,8.1524;-4.5255,3.667,8.8776;-3.6262,4.1855,7.4269;-2.7993,3.2575,8.7055;-4.1229,2.0587,7.4541;-5.0568,2.1991,6.8785;-3.3413,1.8081,6.7168;-4.3019,.905,8.4351;-5.0669,1.1832,9.187;-3.3818,.7152,9.014;-4.8062,-.3993,7.8567;-4.9162,-1.4006,8.6324;-5.5654,-.2663,7.0534;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263324004768</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000072538543 0.000016878801 0.006495823944 0.001726652783</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.006203598542 0.004135732361</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.119348014 0.000051651 0.000117286 0.000224891 0.000341643 0.001099794 0.001372318 0.001575472 0.002411482 0.002876908 0.003186995 0.003452192 0.003961018 0.005000896 0.005253020 0.006219557 0.006755964 0.007869630 0.009479676 0.011794196 0.012509274 0.012903490 0.014612426 0.015343512 0.019019417 0.019812260 0.023667343 0.024345573 0.027695611 0.029706650 0.030397037 0.037102722 0.039189628 0.040368198 0.042055252 0.043814278 0.045707260 0.047784747 0.050185957 0.050897175 0.052833850 0.053422672 0.054111795 0.056970820 0.058699012 0.059739022 0.061005696 0.065453233 0.066042792 0.066987692 0.069799903 0.074578756 0.077064220 0.077543760 0.077836978 0.079125637 0.081761756 0.084516921 0.089443906 0.093280729 0.098192371 0.103852204 0.105077368 0.108386944 0.111155340 0.114149907 0.114696869 0.116472717 0.117821741 0.129769728 0.136748299 0.139631109 0.142713661 0.145801757 0.147971295 0.151072460 0.154987203 0.162918455 0.168547102 0.170464531 0.175135907 0.188383601 0.194153555 0.198115153 0.207601955 0.209687736 0.211034051 0.223406297 0.232388957 0.246609820 0.258109395 0.282187027 0.299187002 0.319561369 0.360065238 0.383238426 0.393470054 0.434898289 0.489570073 0.550848915 0.554338973 0.607927757 0.614436048 0.622885113 0.665698510 0.722764850 0.760300747 0.769260054 0.770725422 0.774383290 0.780248994 0.782242252 0.792739880 0.803361892 0.807604419 0.826248701 0.837123601 0.842740493 0.849775086 0.851859024 0.855135179 0.886241387 0.896742117 0.902399955 0.905989291 0.910602845 0.920579604 0.922076389 0.927053795 0.934137033 0.966346230 0.982033509 1.070777687 1.103306049 1.287032376</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="-4.72730347" y3="-2.07853329" z3="1.63682529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.14234213" y3="-1.14056858" z3="2.04537249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.20856506" y3="-2.25038951" z3="0.65891896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.64882714" y3="-1.91800546" z3="1.45659832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.95652517" y3="-3.26160396" z3="2.57568874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.62989052" y3="-4.18992767" z3="2.07381402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.04016863" y3="-3.38063852" z3="2.76312522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.22460813" y3="-3.16062042" z3="3.91590472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.1342735" y3="-3.09682869" z3="3.73882273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.39720661" y3="-4.08276584" z3="4.49669809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.6633003" y3="-1.96504522" z3="4.77466315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.75994792" y3="-2.00828208" z3="4.91475128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.41618989" y3="-1.01387954" z3="4.27571405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.02053741" y3="-2.00691788" z3="6.13315642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12640681" y3="-1.28220068" z3="7.65927684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69592526" y3="-2.28385471" z3="7.47277728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.58275521" y3="-1.35286026" z3="8.66445615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00546079" y3="-0.2432303" z3="7.66053975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43229326" y3="0.76722097" z3="7.80965211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52908835" y3="-0.228314" z3="6.66285073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04447629" y3="-0.50399895" z3="8.73972001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.52632673" y3="-1.48253209" z3="8.54918004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.46785803" y3="-0.60132901" z3="9.71499629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.12129539" y3="0.57858087" z3="8.85407045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.77476141" y3="0.33477849" z3="9.71100653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.6397057" y3="1.54344379" z3="9.1028932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.98224038" y3="0.74933024" z3="7.60347495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39098595" y3="1.10617176" z3="6.7424426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.7895974" y3="1.48201137" z3="7.7745591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.4528507" y3="-0.2074277" z3="7.31283215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.3761963" y3="-2.97097708" z3="6.91748546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.64821309" y3="-2.45029352" z3="7.88352994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.18650741" y3="-0.996748" z3="6.6135615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.96827751" y3="-0.18872491" z3="5.90589902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.75480847" y3="3.3651925" z3="8.15051989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.53197755" y3="3.66788387" z3="8.87443561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.6318685" y3="4.18638501" z3="7.42426657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.80488761" y3="3.261095" z3="8.704854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.12500642" y3="2.05877115" z3="7.45300102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.05865521" y3="2.19705009" z3="6.87643026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.34226613" y3="1.80887028" z3="6.71663361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.30296073" y3="0.90554737" z3="8.43484606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06807209" y3="1.18372067" z3="9.18668236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38259742" y3="0.71681903" z3="9.01370195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80637973" y3="-0.39941919" z3="7.85728379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.91574806" y3="-1.40041952" z3="8.63344173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.56582818" y3="-0.26719858" z3="7.0539974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-4.7273,-2.0785,1.6368;-5.1423,-1.1406,2.0454;-5.2086,-2.2504,.6589;-3.6488,-1.918,1.4566;-4.9565,-3.2616,2.5757;-4.6299,-4.1899,2.0738;-6.0402,-3.3806,2.7631;-4.2246,-3.1606,3.9159;-3.1343,-3.0968,3.7388;-4.3972,-4.0828,4.4967;-4.6633,-1.965,4.7747;-5.7599,-2.0083,4.9148;-4.4162,-1.0139,4.2757;-4.0205,-2.0069,6.1332;-2.1264,-1.2822,7.6593;-1.6959,-2.2839,7.4728;-2.5828,-1.3529,8.6645;-1.0055,-.2432,7.6605;-1.4323,.7672,7.8097;-.5291,-.2283,6.6629;.0445,-.504,8.7397;.5263,-1.4825,8.5492;-.4679,-.6013,9.715;1.1213,.5786,8.8541;1.7748,.3348,9.711;.6397,1.5434,9.1029;1.9822,.7493,7.6035;1.391,1.1062,6.7424;2.7896,1.482,7.7746;2.4529,-.2074,7.3128;-4.3762,-2.971,6.9175;-4.6482,-2.4503,7.8835;-3.1865,-.9967,6.6136;-2.9683,-.1887,5.9059;-3.7548,3.3652,8.1505;-4.532,3.6679,8.8744;-3.6319,4.1864,7.4243;-2.8049,3.2611,8.7049;-4.125,2.0588,7.453;-5.0587,2.1971,6.8764;-3.3423,1.8089,6.7166;-4.303,.9055,8.4348;-5.0681,1.1837,9.1867;-3.3826,.7168,9.0137;-4.8064,-.3994,7.8573;-4.9157,-1.4004,8.6334;-5.5658,-.2672,7.054;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.263324123803</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">-944.92754957 19.75386979 28.01061403 33.43649631 38.33467487 44.64352038 67.31964520 82.52433665 99.27179730 113.94189151 124.09874572 135.03354871 158.49595591 182.07913588 189.19107632 197.47936916 223.60487470 238.13132239 267.99063041 270.14979311 290.27139468 306.52326025 317.95450566 332.57901201 375.46586496 431.73422294 453.64623868 474.87954617 485.13526387 530.42186536 569.13643776 641.32884533 664.96715232 747.38038490 751.37163954 763.83787689 782.79921560 814.81837883 824.15055772 852.00859996 873.17884778 897.99261679 899.84643626 918.27697724 935.75817134 962.38933130 969.28755973 997.91875718 1004.84979323 1019.97313996 1029.21449283 1057.68571861 1071.19609668 1086.22788425 1100.40131912 1110.99801334 1118.53081707 1131.82981680 1134.67624496 1135.81290167 1149.32115673 1154.37776937 1167.25835605 1205.10109142 1218.96976263 1233.14981847 1247.83499189 1272.17501276 1281.11299267 1300.15475523 1301.77337086 1308.95321583 1319.95666229 1327.69023341 1333.44842381 1343.31911751 1350.59529514 1379.34995771 1385.86460368 1390.66496435 1396.07683599 1411.95196703 1419.75937158 1429.43000038 1431.05467996 1431.99919930 1439.72826142 1462.19803574 1473.49547721 1481.14768308 1485.17236495 1487.21114258 1489.03363093 1490.17801704 1494.22091420 1496.52947350 1498.41769721 1498.69413808 1502.20581820 1502.64237731 1504.19599546 1505.33160536 1539.20158576 1636.46385942 1684.25560725 1854.21157434 2969.82482013 3022.06757010 3026.16956203 3027.28921289 3029.02395656 3029.47881199 3029.63389106 3031.07353148 3033.65871340 3033.94492870 3036.08487181 3041.33715312 3043.26701353 3063.89824966 3072.45018322 3081.49506824 3086.66672942 3092.42381502 3097.06634890 3101.95944492 3108.32699233 3119.74628733 3120.17383834 3122.08479122 3122.85278525 3127.53185243 3128.58345314 3129.82581646 3178.01567567</array>
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                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
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</formula>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77514022" y3="-0.02570841" z3="-0.15231809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.34893233" y3="0.89528112" z3="0.06371669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.49837166" y3="-0.01782701" z3="-1.2191203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-1.53264091" y3="-0.00688247" z3="0.69399301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.92226308" y3="-0.5960369" z3="0.95539833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.5728253" y3="-1.45056389" z3="1.56456506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="1.27504044" y3="0.15073409" z3="1.6912742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="2.08042821" y3="-1.04944062" z3="0.06710804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="2.41187779" y3="-0.20930599" z3="-0.57300695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.71753427" y3="-1.83331341" z3="-0.62310064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="3.2751089" y3="-1.56662364" z3="0.86726926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="2.96431842" y3="-2.45416384" z3="1.45181534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="3.56271042" y3="-0.79850062" z3="1.60915592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="4.50195343" y3="-1.91957914" z3="0.02176978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="5.32706983" y3="-2.20104909" z3="0.70055876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="4.84430194" y3="-1.01437138" z3="-0.51507123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="4.27505843" y3="-3.04887263" z3="-0.98201585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.53808974" y3="-2.77038029" z3="-1.75507054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="5.21257502" y3="-3.31276336" z3="-1.50099668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="3.90290729" y3="-3.95880766" z3="-0.47718436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.69346632" y3="0.18343322" z3="1.96245292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-0.97400276" y3="1.02096475" z3="2.20588576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-0.24473866" y3="-0.04637791" z3="0.15865557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.18961861" y3="-0.16213087" z3="-0.92986399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="2.51661901" y3="2.91927603" z3="-2.1416776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="2.67691798" y3="3.97052504" z3="-1.84360449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="2.50996651" y3="2.87830198" z3="-3.24403513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="3.38584816" y3="2.33606828" z3="-1.78843315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="1.21756844" y3="2.36917475" z3="-1.55843491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.3598229" y3="2.94496085" z3="-1.95340063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="1.077774" y3="1.3311331" z3="-1.90527327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="1.19900422" y3="2.41546393" z3="-0.03425474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="1.37280543" y3="3.4578235" z3="0.2993817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="2.02621402" y3="1.82954111" z3="0.40184106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-0.09947305" y3="2.02212654" z3="0.63596094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-0.13865681" y3="1.99498028" z3="1.90643799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-1.00547261" y3="2.36263901" z3="0.0857525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.9113,-1.3031,-2.0675;-4.4387,-.3979,-2.4873;-5.9136,-1.3888,-2.5209;-4.318,-2.1752,-2.3973;-5.0023,-1.2459,-.5437;-5.583,-2.1139,-.1834;-5.574,-.3488,-.2406;-3.6508,-1.2447,.1742;-3.0949,-2.1668,-.0806;-3.8165,-1.2666,1.2649;-2.7751,-.0257,-.1523;-3.3489,.8953,.0637;-2.4984,-.0178,-1.2191;-1.5326,-.0069,.694;.9223,-.596,.9554;.5728,-1.4506,1.5646;1.275,.1507,1.6913;2.0804,-1.0494,.0671;2.4119,-.2093,-.573;1.7175,-1.8333,-.6231;3.2751,-1.5666,.8673;2.9643,-2.4542,1.4518;3.5627,-.7985,1.6092;4.502,-1.9196,.0218;5.3271,-2.201,.7006;4.8443,-1.0144,-.5151;4.2751,-3.0489,-.982;3.5381,-2.7704,-1.7551;5.2126,-3.3128,-1.501;3.9029,-3.9588,-.4772;-1.6935,.1834,1.9625;-.974,1.021,2.2059;-.2447,-.0464,.1587;-.1896,-.1621,-.9299;2.5166,2.9193,-2.1417;2.6769,3.9705,-1.8436;2.51,2.8783,-3.244;3.3858,2.3361,-1.7884;1.2176,2.3692,-1.5584;.3598,2.945,-1.9534;1.0778,1.3311,-1.9053;1.199,2.4155,-.0343;1.3728,3.4578,.2994;2.0262,1.8295,.4018;-.0995,2.0221,.636;-.1387,1.995,1.9064;-1.0055,2.3626,.0858;</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">-739.263324123803</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.428950705086</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834373418717</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">0.447096476391</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.450873214668</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812450909135</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">0.000054482156</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">0.000122022098</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.378124320077</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.885199803726</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">-739.263324123803</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.428950705086</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834373418717</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">0.447096476391</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.450873214668</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812450909135</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">0.000054482156</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">0.000122022098</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.378124320077</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.885199803726</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-4.72730347" y3="-2.07853329" z3="1.63682529">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-5.14234213" y3="-1.14056858" z3="2.04537249">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-5.20856506" y3="-2.25038951" z3="0.65891896">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-3.64882714" y3="-1.91800546" z3="1.45659832">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-4.95652517" y3="-3.26160396" z3="2.57568874">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-4.62989052" y3="-4.18992767" z3="2.07381402">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-6.04016863" y3="-3.38063852" z3="2.76312522">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-4.22460813" y3="-3.16062042" z3="3.91590472">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-3.1342735" y3="-3.09682869" z3="3.73882273">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-4.39720661" y3="-4.08276584" z3="4.49669809">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-4.6633003" y3="-1.96504522" z3="4.77466315">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-5.75994792" y3="-2.00828208" z3="4.91475128">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-4.41618989" y3="-1.01387954" z3="4.27571405">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-4.02053741" y3="-2.00691788" z3="6.13315642">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.12640681" y3="-1.28220068" z3="7.65927684">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-1.69592526" y3="-2.28385471" z3="7.47277728">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-2.58275521" y3="-1.35286026" z3="8.66445615">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-1.00546079" y3="-0.2432303" z3="7.66053975">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-1.43229326" y3="0.76722097" z3="7.80965211">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-0.52908835" y3="-0.228314" z3="6.66285073">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="0.04447629" y3="-0.50399895" z3="8.73972001">
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