<?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="-2.30836864" y3="-1.47953588" z3="3.08828466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.18411494" y3="-2.54385772" z3="3.35387615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.20146387" y3="-0.89183883" z3="4.01614451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.47591452" y3="-1.19376503" z3="2.42249646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.65524243" y3="-1.23273353" z3="2.40852162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.64086491" y3="-1.69845611" z3="1.40660157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.78717952" y3="-0.14759094" z3="2.23681058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.87678162" y3="-1.77558392" z3="3.15661605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.78870472" y3="-2.8694776" z3="3.2795807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.7738432" y3="-1.59871744" z3="2.53832779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.12767447" y3="-1.15399906" z3="4.53970986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.13952105" y3="-1.44991256" z3="4.87658414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.10281182" y3="-0.05269389" z3="4.47872027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.16200194" y3="-1.62789063" z3="5.5901363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.15802427" y3="-1.15351047" z3="7.05213907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69156825" y3="-1.90684902" z3="6.39064359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25669026" y3="-1.66153015" z3="8.02970665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.23919714" y3="0.05952768" z3="7.17348692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.71556482" y3="0.81744358" z3="7.82598535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.13257459" y3="0.53705846" z3="6.18041834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.14236296" y3="-0.28334367" z3="7.72215009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.61408276" y3="-1.04222559" z3="7.06866353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.03145575" y3="-0.76175591" z3="8.71424684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.06662036" y3="0.92732595" z3="7.84178813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.59123577" y3="1.68338776" z3="8.49477997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.17008393" y3="1.40374977" z3="6.84872192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.4484631" y3="0.57807289" z3="8.38708406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.96068465" y3="-0.15045829" z3="7.73356218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.09053892" y3="1.47230692" z3="8.46248534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.37635678" y3="0.1288563" z3="9.3936591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.05773836" y3="-2.90876904" z3="5.75074385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.1070359" y3="-3.05661901" z3="6.85107754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.51147523" y3="-0.77525899" z3="6.48149237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.68832558" y3="0.29386984" z3="6.33231166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.36262395" y3="1.71258378" z3="7.94876323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.32899412" y3="2.086732" z3="7.83843068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02085796" y3="2.58569778" z3="8.09799927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.65521427" y3="1.24077585" z3="6.99463323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.48124741" y3="0.74313818" z3="9.12340693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.30574848" y3="1.29737575" z3="10.06241022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52148866" y3="0.37240142" z3="9.18385422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.53002482" y3="-0.45525385" z3="9.10337702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.66257541" y3="-1.03465936" z3="10.034309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.47695827" y3="-0.12498406" z3="9.10836698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78395465" y3="-1.45967725" z3="7.98561179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.38153268" y3="-2.6567485" z3="8.12375294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.75546629" y3="-1.29327033" z3="7.46287917">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a45" 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:-2.3084,-1.4795,3.0883;-2.1841,-2.5439,3.3539;-2.2015,-.8918,4.0161;-1.4759,-1.1938,2.4225;-3.6552,-1.2327,2.4085;-3.6409,-1.6985,1.4066;-3.7872,-.1476,2.2368;-4.8768,-1.7756,3.1566;-4.7887,-2.8695,3.2796;-5.7738,-1.5987,2.5383;-5.1277,-1.154,4.5397;-6.1395,-1.4499,4.8766;-5.1028,-.0527,4.4787;-4.162,-1.6279,5.5901;-2.158,-1.1535,7.0521;-1.6916,-1.9068,6.3906;-2.2567,-1.6615,8.0297;-1.2392,.0595,7.1735;-1.7156,.8174,7.826;-1.1326,.5371,6.1804;.1424,-.2833,7.7222;.6141,-1.0422,7.0687;.0315,-.7618,8.7142;1.0666,.9273,7.8418;.5912,1.6834,8.4948;1.1701,1.4037,6.8487;2.4485,.5781,8.3871;2.9607,-.1505,7.7336;3.0905,1.4723,8.4625;2.3764,.1289,9.3937;-4.0577,-2.9088,5.7507;-4.107,-3.0566,6.8511;-3.5115,-.7753,6.4815;-3.6883,.2939,6.3323;-5.3626,1.7126,7.9488;-4.329,2.0867,7.8384;-6.0209,2.5857,8.098;-5.6552,1.2408,6.9946;-5.4812,.7431,9.1234;-5.3057,1.2974,10.0624;-6.5215,.3724,9.1839;-4.53,-.4553,9.1034;-4.6626,-1.0347,10.0343;-3.477,-.125,9.1084;-4.784,-1.4597,7.9856;-4.3815,-2.6567,8.1238;-5.7555,-1.2933,7.4629;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262529270931</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000918301564 0.000255252318 0.028952443493 0.008420798079</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.117343177 0.000054291 0.000182558 0.000194220 0.000226983 0.000410692 0.000532881 0.000823315 0.001057213 0.001259998 0.001560524 0.001955687 0.003053736 0.003192048 0.004058377 0.004744848 0.005098112 0.006401027 0.006511087 0.007717996 0.008519262 0.010962366 0.012638051 0.014361302 0.015609144 0.016436150 0.019983311 0.025382651 0.026533740 0.027754718 0.030074983 0.032797909 0.033516671 0.037303430 0.039581492 0.042196817 0.043111895 0.045149298 0.045854758 0.047809380 0.051057250 0.051548467 0.051863127 0.052698644 0.053677875 0.056024568 0.059237357 0.059506816 0.063034654 0.066970445 0.068343704 0.069676173 0.072829620 0.073117763 0.075799896 0.076215359 0.079078576 0.080489037 0.083202119 0.090283124 0.091937285 0.092167720 0.096905607 0.102259902 0.104546425 0.109942243 0.111708372 0.111920508 0.115213181 0.116369287 0.118240781 0.129430524 0.132601409 0.135848078 0.139416249 0.146091172 0.150326127 0.156005034 0.163668684 0.165533358 0.166741341 0.171160093 0.178376844 0.181948934 0.196033386 0.202126832 0.206583883 0.215310688 0.223435212 0.236540814 0.260673105 0.277486064 0.290209486 0.302054520 0.352073371 0.370289294 0.397290853 0.420013623 0.481601676 0.523517904 0.538509273 0.578745248 0.593518590 0.622564690 0.642396822 0.704529247 0.755143595 0.760244354 0.766840920 0.767469609 0.771628189 0.775866110 0.787268608 0.792387887 0.794227589 0.795532937 0.799866880 0.810037585 0.837235337 0.841651197 0.842852826 0.849019979 0.853381518 0.875370387 0.888297480 0.892809532 0.894019660 0.899893449 0.916140024 0.927600532 0.928503293 0.936382031 1.061236646 1.113881662 1.287223350</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.31275504" y3="-1.4849369" z3="3.07632827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.19121248" y3="-2.54951175" z3="3.34221392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.1958447" y3="-0.89700509" z3="4.00281864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.48440069" y3="-1.20393798" z3="2.40322579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.66394152" y3="-1.23308883" z3="2.40650822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.65554704" y3="-1.69284231" z3="1.40173836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.79634754" y3="-0.14682979" z3="2.24196292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.88189722" y3="-1.78030141" z3="3.15726624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.78818083" y3="-2.87364951" z3="3.28154797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.78052893" y3="-1.60858338" z3="2.53969492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.13469682" y3="-1.15973058" z3="4.54025442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.14238586" y3="-1.46718054" z3="4.87979605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.12281871" y3="-0.05808261" z3="4.47816734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.16007152" y3="-1.62606045" z3="5.58709587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.15211459" y3="-1.1415695" z3="7.04399078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68210135" y3="-1.89755655" z3="6.38788314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25857984" y3="-1.64787012" z3="8.02169128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.22928329" y3="0.06870221" z3="7.17279123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.70636777" y3="0.82741596" z3="7.82390351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.11457564" y3="0.5477936" z3="6.18130736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.14930818" y3="-0.2786168" z3="7.72810106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.62162765" y3="-1.03925968" z3="7.0770611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.03339166" y3="-0.75608553" z3="8.72013133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0775335" y3="0.92922657" z3="7.850399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.60372886" y3="1.68644029" z3="8.50320591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.18400818" y3="1.40604884" z3="6.85784632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.45818234" y3="0.57648591" z3="8.39703806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.96962929" y3="-0.15292151" z3="7.74387009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.10219706" y3="1.46937429" z3="8.47291462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.38474358" y3="0.12750309" z3="9.40362264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.05614913" y3="-2.90455915" z3="5.75685898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.12273767" y3="-3.04472366" z3="6.86964623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.50158684" y3="-0.76450603" z3="6.46460071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.67420458" y3="0.30400219" z3="6.30335922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.36397993" y3="1.70568585" z3="7.9509642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.32884059" y3="2.07579181" z3="7.84183871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.0204759" y3="2.58085989" z3="8.09480107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.65454892" y3="1.22964203" z3="6.99834676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.48688981" y3="0.74107277" z3="9.12863135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.30627204" y3="1.29546466" z3="10.06649404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52880076" y3="0.37528451" z3="9.1920761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.54083031" y3="-0.46057611" z3="9.10568916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.6741947" y3="-1.04327932" z3="10.03446392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.48595653" y3="-0.13665613" z3="9.10947189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79450695" y3="-1.45572494" z3="7.98370455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.38726109" y3="-2.65169625" z3="8.11694641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.76094724" y3="-1.29011476" z3="7.45308217">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a45" 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:-2.3128,-1.4849,3.0763;-2.1912,-2.5495,3.3422;-2.1958,-.897,4.0028;-1.4844,-1.2039,2.4032;-3.6639,-1.2331,2.4065;-3.6555,-1.6928,1.4017;-3.7963,-.1468,2.242;-4.8819,-1.7803,3.1573;-4.7882,-2.8736,3.2815;-5.7805,-1.6086,2.5397;-5.1347,-1.1597,4.5403;-6.1424,-1.4672,4.8798;-5.1228,-.0581,4.4782;-4.1601,-1.6261,5.5871;-2.1521,-1.1416,7.044;-1.6821,-1.8976,6.3879;-2.2586,-1.6479,8.0217;-1.2293,.0687,7.1728;-1.7064,.8274,7.8239;-1.1146,.5478,6.1813;.1493,-.2786,7.7281;.6216,-1.0393,7.0771;.0334,-.7561,8.7201;1.0775,.9292,7.8504;.6037,1.6864,8.5032;1.184,1.406,6.8578;2.4582,.5765,8.397;2.9696,-.1529,7.7439;3.1022,1.4694,8.4729;2.3847,.1275,9.4036;-4.0561,-2.9046,5.7569;-4.1227,-3.0447,6.8696;-3.5016,-.7645,6.4646;-3.6742,.304,6.3034;-5.364,1.7057,7.951;-4.3288,2.0758,7.8418;-6.0205,2.5809,8.0948;-5.6545,1.2296,6.9983;-5.4869,.7411,9.1286;-5.3063,1.2955,10.0665;-6.5288,.3753,9.1921;-4.5408,-.4606,9.1057;-4.6742,-1.0433,10.0345;-3.486,-.1367,9.1095;-4.7945,-1.4557,7.9837;-4.3873,-2.6517,8.1169;-5.7609,-1.2901,7.4531;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262641326049</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000956459860 0.000137882953 0.027397661823 0.008423857779</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.117341245 0.000037703 0.000167988 0.000193525 0.000233200 0.000411704 0.000524196 0.000824910 0.001058188 0.001260264 0.001560095 0.001931451 0.003051617 0.003191266 0.004070162 0.004779379 0.005127585 0.006430993 0.006574750 0.007719554 0.008522591 0.011012185 0.012623955 0.014422474 0.015633476 0.016429960 0.020048125 0.025422450 0.026534698 0.027777586 0.030074906 0.032797004 0.033517875 0.037304535 0.039572851 0.042195461 0.043112115 0.045149800 0.045855556 0.047812801 0.051058074 0.051548459 0.051863168 0.052701785 0.053680808 0.056024724 0.059237242 0.059506517 0.063034631 0.066970193 0.068344996 0.069676095 0.072829568 0.073118877 0.075799851 0.076216274 0.079078657 0.080489258 0.083202089 0.090284087 0.091939148 0.092168204 0.096905564 0.102259917 0.104547285 0.109941674 0.111708550 0.111923416 0.115212963 0.116369635 0.118240732 0.129435191 0.132602056 0.135848063 0.139416161 0.146092578 0.150325896 0.156004841 0.163668875 0.165533257 0.166741328 0.171159988 0.178377359 0.181949925 0.196032974 0.202127483 0.206583785 0.215310514 0.223437575 0.236540117 0.260691799 0.277487684 0.290209732 0.302056292 0.352102177 0.370352027 0.397291922 0.420033844 0.481601416 0.523517879 0.538510120 0.578747265 0.593519448 0.622568018 0.642396789 0.704533432 0.755144114 0.760249694 0.766841471 0.767469618 0.771628471 0.775866814 0.787268628 0.792389408 0.794227813 0.795533092 0.799867043 0.810038594 0.837235405 0.841651272 0.842853049 0.849021589 0.853381723 0.875370356 0.888297468 0.892809630 0.894019878 0.899893620 0.916140020 0.927600867 0.928504057 0.936386369 1.061361883 1.113888806 1.287223798</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.32419619" y3="-1.4947532" z3="3.055627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.20289657" y3="-2.56022543" z3="3.31786576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.19752699" y3="-0.90937902" z3="3.98259992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.50118518" y3="-1.21414152" z3="2.37582813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.6807259" y3="-1.23833024" z3="2.39825108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.68237507" y3="-1.69632564" z3="1.3925931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.81217075" y3="-0.15149553" z3="2.23682087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.89297664" y3="-1.78394429" z3="3.15930961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.79819635" y3="-2.87696063" z3="3.28540738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.79639766" y3="-1.61364222" z3="2.54834884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.13468681" y3="-1.16013354" z3="4.54259946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.13935407" y3="-1.46738613" z3="4.89102531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.12457583" y3="-0.05878842" z3="4.4777537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15288217" y3="-1.62369067" z3="5.58426001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.14520024" y3="-1.13371173" z3="7.0401726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.67319625" y3="-1.88828455" z3="6.38399762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25203223" y3="-1.64130982" z3="8.01706121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.22303485" y3="0.0768412" z3="7.17278121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.70261748" y3="0.83601831" z3="7.82151707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.10290529" y3="0.55558623" z3="6.18178299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.15236457" y3="-0.27255781" z3="7.73545975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.62637003" y3="-1.03471411" z3="7.08740369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.02997431" y3="-0.74942716" z3="8.72704556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.08389086" y3="0.93232463" z3="7.86288433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.60946463" y3="1.69102993" z3="8.51350389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.19755974" y3="1.40911542" z3="6.87109075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.46049894" y3="0.57442041" z3="8.41681554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.97280947" y3="-0.15677541" z3="7.76630212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.10748385" y3="1.4648896" z3="8.49620832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.38028286" y3="0.12556013" z3="9.42298334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.04410746" y3="-2.90118098" z3="5.75256505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.11331453" y3="-3.04251342" z3="6.8680768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.49542153" y3="-0.75995023" z3="6.46038659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.66970914" y3="0.30808746" z3="6.29679422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.36475591" y3="1.70403653" z3="7.94997729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.32981198" y3="2.07436925" z3="7.84017514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02156787" y3="2.57894682" z3="8.09359136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.65548713" y3="1.22719986" z3="6.99782425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.48652847" y3="0.73977063" z3="9.12792227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.30571489" y3="1.29413498" z3="10.06572625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52809972" y3="0.37329806" z3="9.19197023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.53958422" y3="-0.46105193" z3="9.10410437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.67458864" y3="-1.04639929" z3="10.03114754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.48492097" y3="-0.13645661" z3="9.11063725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78952969" y3="-1.45370634" z3="7.97903803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.38042831" y3="-2.64974609" z3="8.11256183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.75548031" y3="-1.28931022" z3="7.4475532">
                           <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 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:-2.3242,-1.4948,3.0556;-2.2029,-2.5602,3.3179;-2.1975,-.9094,3.9826;-1.5012,-1.2141,2.3758;-3.6807,-1.2383,2.3983;-3.6824,-1.6963,1.3926;-3.8122,-.1515,2.2368;-4.893,-1.7839,3.1593;-4.7982,-2.877,3.2854;-5.7964,-1.6136,2.5483;-5.1347,-1.1601,4.5426;-6.1394,-1.4674,4.891;-5.1246,-.0588,4.4778;-4.1529,-1.6237,5.5843;-2.1452,-1.1337,7.0402;-1.6732,-1.8883,6.384;-2.252,-1.6413,8.0171;-1.223,.0768,7.1728;-1.7026,.836,7.8215;-1.1029,.5556,6.1818;.1524,-.2726,7.7355;.6264,-1.0347,7.0874;.03,-.7494,8.727;1.0839,.9323,7.8629;.6095,1.691,8.5135;1.1976,1.4091,6.8711;2.4605,.5744,8.4168;2.9728,-.1568,7.7663;3.1075,1.4649,8.4962;2.3803,.1256,9.423;-4.0441,-2.9012,5.7526;-4.1133,-3.0425,6.8681;-3.4954,-.76,6.4604;-3.6697,.3081,6.2968;-5.3648,1.704,7.95;-4.3298,2.0744,7.8402;-6.0216,2.5789,8.0936;-5.6555,1.2272,6.9978;-5.4865,.7398,9.1279;-5.3057,1.2941,10.0657;-6.5281,.3733,9.192;-4.5396,-.4611,9.1041;-4.6746,-1.0464,10.0311;-3.4849,-.1365,9.1106;-4.7895,-1.4537,7.979;-4.3804,-2.6497,8.1126;-5.7555,-1.2893,7.4476;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262659235142</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000640612367 0.000086527029 0.028971905464 0.008417218124</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.117336711 0.000050663 0.000189551 0.000195404 0.000231163 0.000411167 0.000531137 0.000840901 0.001058433 0.001260908 0.001560040 0.001945301 0.003052351 0.003200152 0.004068824 0.004776551 0.005127380 0.006431107 0.006571002 0.007719715 0.008522334 0.011012342 0.012624501 0.014424132 0.015634746 0.016429436 0.020054431 0.025426368 0.026534888 0.027782607 0.030074912 0.032796952 0.033518227 0.037305276 0.039578985 0.042195298 0.043112214 0.045150581 0.045856487 0.047814008 0.051058200 0.051548511 0.051864895 0.052705337 0.053682477 0.056024913 0.059237339 0.059506435 0.063034625 0.066970956 0.068344887 0.069676399 0.072829533 0.073120725 0.075799711 0.076217088 0.079079200 0.080489577 0.083202148 0.090284498 0.091940072 0.092172101 0.096905553 0.102261516 0.104547221 0.109943609 0.111708789 0.111926062 0.115212892 0.116370824 0.118241720 0.129453959 0.132602667 0.135848395 0.139417076 0.146098988 0.150326128 0.156005620 0.163668836 0.165533366 0.166742149 0.171159992 0.178378001 0.181949856 0.196033642 0.202128354 0.206584201 0.215315076 0.223438018 0.236539239 0.260692820 0.277489510 0.290209697 0.302057341 0.352122186 0.370364588 0.397292047 0.420035024 0.481602068 0.523517891 0.538510341 0.578747543 0.593519478 0.622568316 0.642396808 0.704534365 0.755144255 0.760251108 0.766841532 0.767469981 0.771628449 0.775867212 0.787268656 0.792389722 0.794227885 0.795533435 0.799867050 0.810038651 0.837235892 0.841651331 0.842853053 0.849021755 0.853382247 0.875373098 0.888298533 0.892810819 0.894020965 0.899895250 0.916140642 0.927602284 0.928504878 0.936393916 1.061439722 1.113896000 1.287226028</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.33758375" y3="-1.50199156" z3="3.03906772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.21538452" y3="-2.56753382" z3="3.30056697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.2049399" y3="-0.91678861" z3="3.96523897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.51875195" y3="-1.22175978" z3="2.35414636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69791012" y3="-1.24490759" z3="2.39028201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.70713999" y3="-1.70511634" z3="1.38575814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.82867995" y3="-0.15825604" z3="2.22734257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.90564579" y3="-1.7868607" z3="3.16103722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.81162497" y3="-2.87969504" z3="3.28918204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.81313351" y3="-1.61664163" z3="2.55605923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.13654523" y3="-1.15925161" z3="4.54447057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.13950973" y3="-1.46375707" z3="4.90037644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.12505913" y3="-0.05804899" z3="4.47699157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.14860355" y3="-1.62180386" z3="5.58094012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13799002" y3="-1.13095043" z3="7.03294039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.66424747" y3="-1.88195193" z3="6.37389938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24506642" y3="-1.6431841" z3="8.00750108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.21749807" y3="0.08018562" z3="7.17242558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7007595" y3="0.83769116" z3="7.82037174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.09292344" y3="0.56104191" z3="6.18300867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.15506685" y3="-0.26955409" z3="7.74163548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.63288939" y3="-1.03029859" z3="7.09475244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.02738215" y3="-0.74837323" z3="8.73160016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.08547273" y3="0.93530072" z3="7.87681003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.60634719" y3="1.69329822" z3="8.52482616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.20621849" y3="1.4130688" z3="6.88631527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.45800623" y3="0.57680322" z3="8.44041286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.97484987" y3="-0.15406376" z3="7.79311654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.10460712" y3="1.46703701" z3="8.52518022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.37033804" y3="0.12725076" z3="9.44568154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.03811804" y3="-2.89937731" z3="5.74970722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.10678859" y3="-3.04009803" z3="6.86634232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.48803185" y3="-0.75683381" z3="6.45357039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.66396349" y3="0.31110796" z3="6.29176546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.36060399" y3="1.70364562" z3="7.94725773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.32635298" y3="2.07568722" z3="7.83672164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.01872854" y3="2.57747168" z3="8.09155056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.65131848" y3="1.22653364" z3="6.99522962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.47999576" y3="0.7390801" z3="9.12522223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.29898362" y3="1.29359326" z3="10.06290974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52106011" y3="0.37125225" z3="9.1902558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.53161068" y3="-0.4606411" z3="9.10042628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.66480494" y3="-1.04587197" z3="10.02782724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.47722509" y3="-0.13492604" z3="9.10567973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78233575" y3="-1.45354396" z3="7.97612126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.37148821" y3="-2.6487926" z3="8.10823076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.74825496" y3="-1.28983826" z3="7.4445964">
                           <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 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:-2.3376,-1.502,3.0391;-2.2154,-2.5675,3.3006;-2.2049,-.9168,3.9652;-1.5188,-1.2218,2.3541;-3.6979,-1.2449,2.3903;-3.7071,-1.7051,1.3858;-3.8287,-.1583,2.2273;-4.9056,-1.7869,3.161;-4.8116,-2.8797,3.2892;-5.8131,-1.6166,2.5561;-5.1365,-1.1593,4.5445;-6.1395,-1.4638,4.9004;-5.1251,-.058,4.477;-4.1486,-1.6218,5.5809;-2.138,-1.131,7.0329;-1.6642,-1.882,6.3739;-2.2451,-1.6432,8.0075;-1.2175,.0802,7.1724;-1.7008,.8377,7.8204;-1.0929,.561,6.183;.1551,-.2696,7.7416;.6329,-1.0303,7.0948;.0274,-.7484,8.7316;1.0855,.9353,7.8768;.6063,1.6933,8.5248;1.2062,1.4131,6.8863;2.458,.5768,8.4404;2.9748,-.1541,7.7931;3.1046,1.467,8.5252;2.3703,.1273,9.4457;-4.0381,-2.8994,5.7497;-4.1068,-3.0401,6.8663;-3.488,-.7568,6.4536;-3.664,.3111,6.2918;-5.3606,1.7036,7.9473;-4.3264,2.0757,7.8367;-6.0187,2.5775,8.0916;-5.6513,1.2265,6.9952;-5.48,.7391,9.1252;-5.299,1.2936,10.0629;-6.5211,.3713,9.1903;-4.5316,-.4606,9.1004;-4.6648,-1.0459,10.0278;-3.4772,-.1349,9.1057;-4.7823,-1.4535,7.9761;-4.3715,-2.6488,8.1082;-5.7483,-1.2898,7.4446;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262668970112</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000305397319 0.000050500677 0.028830496459 0.008431883799</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.117339852 0.000054184 0.000184399 0.000194026 0.000230987 0.000411087 0.000530921 0.000839247 0.001059499 0.001260788 0.001560033 0.001945378 0.003052346 0.003200567 0.004069943 0.004777747 0.005127430 0.006431169 0.006573091 0.007719993 0.008522823 0.011012756 0.012624504 0.014424582 0.015634781 0.016430681 0.020060490 0.025430486 0.026535445 0.027785145 0.030075107 0.032796984 0.033518454 0.037305771 0.039580230 0.042195957 0.043112197 0.045151130 0.045857144 0.047814648 0.051058334 0.051548388 0.051865482 0.052705960 0.053682059 0.056024556 0.059237946 0.059506257 0.063034679 0.066972076 0.068345096 0.069676301 0.072829459 0.073121161 0.075799502 0.076217144 0.079079308 0.080489461 0.083202271 0.090284576 0.091940832 0.092173381 0.096905568 0.102261828 0.104547175 0.109945942 0.111708894 0.111927101 0.115213365 0.116371573 0.118242040 0.129461685 0.132603385 0.135848382 0.139418007 0.146100922 0.150326394 0.156005534 0.163669110 0.165533335 0.166742715 0.171160023 0.178378061 0.181949905 0.196033607 0.202128423 0.206584254 0.215314817 0.223439144 0.236538656 0.260694589 0.277489483 0.290209671 0.302057331 0.352123963 0.370364697 0.397292148 0.420035058 0.481602003 0.523518075 0.538510451 0.578747598 0.593519798 0.622568886 0.642397119 0.704536315 0.755145214 0.760251177 0.766841596 0.767469997 0.771628795 0.775867263 0.787268693 0.792389755 0.794227894 0.795533398 0.799867050 0.810038715 0.837235931 0.841651344 0.842853046 0.849021917 0.853382230 0.875373144 0.888299009 0.892810969 0.894021363 0.899895538 0.916140756 0.927602958 0.928504969 0.936395724 1.061453230 1.113896108 1.287227734</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.35027109" y3="-1.51112561" z3="3.02311685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.22841459" y3="-2.57647258" z3="3.28552697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.21150259" y3="-0.92472752" z3="3.94775861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.53483366" y3="-1.23324795" z3="2.33318509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.71381961" y3="-1.25281812" z3="2.38167044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.73023181" y3="-1.71593228" z3="1.37853579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.84319008" y3="-0.16630798" z3="2.2164379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.91783821" y3="-1.7897157" z3="3.1616121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.82551283" y3="-2.88236378" z3="3.29251404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.82884809" y3="-1.61915981" z3="2.5620756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.13783963" y3="-1.15729793" z3="4.5445066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.13952748" y3="-1.45761841" z3="4.90775581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.12371054" y3="-0.05629531" z3="4.47397781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.14559523" y3="-1.61997969" z3="5.57682758">
                           <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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.70140523" y3="0.83807855" z3="7.82138662">
                           <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="0.1560475" y3="-0.26638018" z3="7.74756148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.63804679" y3="-1.02447092" z3="7.10064071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.08449454" y3="0.93903059" z3="7.89163573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.60061321" y3="1.69498417" z3="8.5385184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.21118759" y3="1.4194258" z3="6.90318057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.45370591" y3="0.5803964" z3="8.46320542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.97528188" y3="-0.14872287" z3="7.81773005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.09906915" y3="1.47096598" z3="8.55401072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.35999075" y3="0.12870011" z3="9.46694344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.03379503" y3="-2.89738142" z3="5.74432625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.09979203" y3="-3.03897524" z3="6.86129099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.48370803" y3="-0.75519635" z3="6.44870285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.66016003" y3="0.31275319" z3="6.28713248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.3536244" y3="1.70376692" z3="7.94579552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.31965621" y3="2.07606699" z3="7.83342227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.01175789" y3="2.57742537" z3="8.09108185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.64581859" y3="1.22640287" z3="6.99434967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.47072371" y3="0.73925551" z3="9.12403279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.2881925" y3="1.29383003" z3="10.06140508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51161863" y3="0.37120752" z3="9.19089438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.52217317" y3="-0.46031644" z3="9.09751524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.65446132" y3="-1.04622271" z3="10.02456886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4678284" y3="-0.13461551" z3="9.10200547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.77357635" y3="-1.45245083" z3="7.97270719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.36178701" y3="-2.64777815" z3="8.10427973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.74097526" y3="-1.28966853" z3="7.44362461">
                           <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 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:-2.3503,-1.5111,3.0231;-2.2284,-2.5765,3.2855;-2.2115,-.9247,3.9478;-1.5348,-1.2332,2.3332;-3.7138,-1.2528,2.3817;-3.7302,-1.7159,1.3785;-3.8432,-.1663,2.2164;-4.9178,-1.7897,3.1616;-4.8255,-2.8824,3.2925;-5.8288,-1.6192,2.5621;-5.1378,-1.1573,4.5445;-6.1395,-1.4576,4.9078;-5.1237,-.0563,4.474;-4.1456,-1.62,5.5768;-2.1322,-1.1287,7.0253;-1.6562,-1.8746,6.3619;-2.239,-1.6473,7.9966;-1.2143,.0835,7.173;-1.7014,.8381,7.8214;-1.0859,.5681,6.1858;.156,-.2664,7.7476;.638,-1.0245,7.1006;.0239,-.7486,8.7353;1.0845,.939,7.8916;.6006,1.695,8.5385;1.2112,1.4194,6.9032;2.4537,.5804,8.4632;2.9753,-.1487,7.8177;3.0991,1.471,8.554;2.36,.1287,9.4669;-4.0338,-2.8974,5.7443;-4.0998,-3.039,6.8613;-3.4837,-.7552,6.4487;-3.6602,.3128,6.2871;-5.3536,1.7038,7.9458;-4.3197,2.0761,7.8334;-6.0118,2.5774,8.0911;-5.6458,1.2264,6.9943;-5.4707,.7393,9.124;-5.2882,1.2938,10.0614;-6.5116,.3712,9.1909;-4.5222,-.4603,9.0975;-4.6545,-1.0462,10.0246;-3.4678,-.1346,9.102;-4.7736,-1.4525,7.9727;-4.3618,-2.6478,8.1043;-5.741,-1.2897,7.4436;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262675512221</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000158226393 0.000037402577 0.030094171389 0.008430459761</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002844026146 0.001896017431</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.117340346 0.000050630 0.000187752 0.000193044 0.000230469 0.000411056 0.000531522 0.000839711 0.001059442 0.001260960 0.001560029 0.001945680 0.003052347 0.003200645 0.004069776 0.004777654 0.005127912 0.006431158 0.006573577 0.007719734 0.008522955 0.011012653 0.012624744 0.014426489 0.015634810 0.016431417 0.020062315 0.025432514 0.026535567 0.027785792 0.030075102 0.032796992 0.033518566 0.037305867 0.039580848 0.042196200 0.043112184 0.045151182 0.045857361 0.047814754 0.051058410 0.051548227 0.051865799 0.052705921 0.053681937 0.056024231 0.059238183 0.059506005 0.063034457 0.066972317 0.068345087 0.069676215 0.072829372 0.073121289 0.075799230 0.076217150 0.079079265 0.080489360 0.083202235 0.090284586 0.091941335 0.092173702 0.096905544 0.102261908 0.104547207 0.109946487 0.111708935 0.111927503 0.115213212 0.116371713 0.118242377 0.129465865 0.132603352 0.135848474 0.139418649 0.146102466 0.150326242 0.156005616 0.163668944 0.165533294 0.166742701 0.171160168 0.178378064 0.181949949 0.196033602 0.202128413 0.206584277 0.215315510 0.223438984 0.236538100 0.260694706 0.277489463 0.290210344 0.302057335 0.352124485 0.370364910 0.397292184 0.420035228 0.481601959 0.523518212 0.538510622 0.578748144 0.593519929 0.622568961 0.642397390 0.704536955 0.755145404 0.760251533 0.766841608 0.767470007 0.771628779 0.775867226 0.787268717 0.792389792 0.794227894 0.795533457 0.799867066 0.810038697 0.837235976 0.841651422 0.842853291 0.849021925 0.853382467 0.875373148 0.888299274 0.892811061 0.894021332 0.899895943 0.916141218 0.927603296 0.928505348 0.936396291 1.061456519 1.113898434 1.287229095</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.3625015" y3="-1.51784027" z3="3.0088712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.23984413" y3="-2.5825427" z3="3.27346205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.21902247" y3="-0.92918074" z3="3.93132091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.55035085" y3="-1.24201613" z3="2.31427934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.72901554" y3="-1.26056765" z3="2.37347835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.75100275" y3="-1.72709281" z3="1.37207259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.8583071" y3="-0.17452297" z3="2.20514803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.9293119" y3="-1.79368264" z3="3.16165482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.83778962" y3="-2.8860975" z3="3.2950198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.84348546" y3="-1.62335541" z3="2.56689317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.14028437" y3="-1.1573274" z3="4.54403032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.14075191" y3="-1.45427579" z3="4.91338436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.12404824" y3="-0.05650844" z3="4.47072015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.14370193" y3="-1.61974611" z3="5.57253656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12692079" y3="-1.12803493" z3="7.01691128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.64847906" y3="-1.86873257" z3="6.34944613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23383396" y3="-1.65275043" z3="7.98495882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.21207642" y3="0.0853906" z3="7.17319156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.70337148" y3="0.83648638" z3="7.82251094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.08053053" y3="0.57422031" z3="6.18860441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.15634231" y3="-0.26395705" z3="7.75264394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.64330638" y3="-1.01795794" z3="7.10463143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.02044919" y3="-0.75106233" z3="8.73748196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0811616" y3="0.94298244" z3="7.90709575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.59156397" y3="1.69526152" z3="8.55400391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.21285043" y3="1.42759892" z3="6.92135664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.44757009" y3="0.58518969" z3="8.48580901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.97478123" y3="-0.1403237" z3="7.84083345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.09039219" y3="1.47683691" z3="8.58410489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.34851037" y3="0.12944441" z3="9.48721614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.03143244" y3="-2.89709466" z3="5.74043877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.09565074" y3="-3.0380057" z3="6.85830401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.47885078" y3="-0.7543007" z3="6.44160069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.65568933" y3="0.31358378" z3="6.28017471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.34303785" y3="1.70525561" z3="7.94484267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.30895607" y3="2.0765701" z3="7.83035629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.99999821" y3="2.57950573" z3="8.09185761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.63775548" y3="1.22848529" z3="6.99388328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.45861587" y3="0.74051862" z3="9.12302806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.27349353" y3="1.29459363" z3="10.06018115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.49975404" y3="0.37356742" z3="9.19199771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.51150555" y3="-0.46012905" z3="9.09424216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.64267685" y3="-1.04609696" z3="10.02144037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4567306" y3="-0.13586181" z3="9.09679937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.7663722" y3="-1.45169952" z3="7.96988398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.35457471" y3="-2.64705126" z3="8.09996666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.73468751" y3="-1.28833888" z3="7.44268241">
                           <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 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:-2.3625,-1.5178,3.0089;-2.2398,-2.5825,3.2735;-2.219,-.9292,3.9313;-1.5504,-1.242,2.3143;-3.729,-1.2606,2.3735;-3.751,-1.7271,1.3721;-3.8583,-.1745,2.2051;-4.9293,-1.7937,3.1617;-4.8378,-2.8861,3.295;-5.8435,-1.6234,2.5669;-5.1403,-1.1573,4.544;-6.1408,-1.4543,4.9134;-5.124,-.0565,4.4707;-4.1437,-1.6197,5.5725;-2.1269,-1.128,7.0169;-1.6485,-1.8687,6.3494;-2.2338,-1.6528,7.985;-1.2121,.0854,7.1732;-1.7034,.8365,7.8225;-1.0805,.5742,6.1886;.1563,-.264,7.7526;.6433,-1.018,7.1046;.0204,-.7511,8.7375;1.0812,.943,7.9071;.5916,1.6953,8.554;1.2129,1.4276,6.9214;2.4476,.5852,8.4858;2.9748,-.1403,7.8408;3.0904,1.4768,8.5841;2.3485,.1294,9.4872;-4.0314,-2.8971,5.7404;-4.0957,-3.038,6.8583;-3.4789,-.7543,6.4416;-3.6557,.3136,6.2802;-5.343,1.7053,7.9448;-4.309,2.0766,7.8304;-6,2.5795,8.0919;-5.6378,1.2285,6.9939;-5.4586,.7405,9.123;-5.2735,1.2946,10.0602;-6.4998,.3736,9.192;-4.5115,-.4601,9.0942;-4.6427,-1.0461,10.0214;-3.4567,-.1359,9.0968;-4.7664,-1.4517,7.9699;-4.3546,-2.6471,8.1;-5.7347,-1.2883,7.4427;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262679786844</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000211466245 0.000035061083 0.028609885568 0.008447025449</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002127999200 0.001418666134</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.117340379 0.000047448 0.000186636 0.000194453 0.000230860 0.000411123 0.000531622 0.000839711 0.001059467 0.001260996 0.001560023 0.001946213 0.003052348 0.003200662 0.004069685 0.004777705 0.005128061 0.006431121 0.006573723 0.007719801 0.008522912 0.011012579 0.012624672 0.014426988 0.015634855 0.016431349 0.020062517 0.025433565 0.026535572 0.027785678 0.030075106 0.032796988 0.033518561 0.037305876 0.039581478 0.042196142 0.043112174 0.045151244 0.045857500 0.047814827 0.051058408 0.051547989 0.051865886 0.052706007 0.053681664 0.056023891 0.059238135 0.059505533 0.063034082 0.066972515 0.068345080 0.069676066 0.072829285 0.073121315 0.075798962 0.076217130 0.079079210 0.080489337 0.083202182 0.090284568 0.091941422 0.092174083 0.096905529 0.102261993 0.104547145 0.109946584 0.111708920 0.111927789 0.115213110 0.116371770 0.118242371 0.129467580 0.132603295 0.135848385 0.139418817 0.146102942 0.150326262 0.156005528 0.163668731 0.165533226 0.166742688 0.171160172 0.178378052 0.181949983 0.196033636 0.202128405 0.206584283 0.215315149 0.223439144 0.236537485 0.260695309 0.277489267 0.290210195 0.302057312 0.352125294 0.370365117 0.397292203 0.420035344 0.481601810 0.523518233 0.538510613 0.578748148 0.593519936 0.622568948 0.642397339 0.704537453 0.755145445 0.760251501 0.766841610 0.767470023 0.771628763 0.775867193 0.787268729 0.792389823 0.794227897 0.795533386 0.799867064 0.810038684 0.837236331 0.841651406 0.842853254 0.849021957 0.853382427 0.875373147 0.888299286 0.892811062 0.894021384 0.899896021 0.916141224 0.927603163 0.928505201 0.936396277 1.061458994 1.113898893 1.287229880</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.37396797" y3="-1.52677473" z3="2.99467183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.25177839" y3="-2.59080752" z3="3.26216451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.22509768" y3="-0.93523647" z3="3.91454419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.56467534" y3="-1.25453841" z3="2.29530985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.74311773" y3="-1.26936225" z3="2.36500499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.77094059" y3="-1.73952236" z3="1.3653953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.8713047" y3="-0.18368167" z3="2.19343685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.94035218" y3="-1.79737619" z3="3.16118977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.8506046" y3="-2.88957607" z3="3.29734999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.8573678" y3="-1.62669307" z3="2.57094868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.14193816" y3="-1.15642705" z3="4.54277872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.1413993" y3="-1.44920234" z3="4.91830242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.12292979" y3="-0.05586378" z3="4.46648793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.14189566" y3="-1.61910422" z3="5.5678823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12227129" y3="-1.12698229" z3="7.00869398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.64106853" y3="-1.8618074" z3="6.33667882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22870335" y3="-1.65846507" z3="7.97312324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.21098625" y3="0.08797034" z3="7.17411826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.70653791" y3="0.83479277" z3="7.8251122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.07683487" y3="0.58188531" z3="6.1924175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.15590367" y3="-0.26078638" z3="7.75754537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.6477584" y3="-1.01014365" z3="7.10782937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.01693926" y3="-0.75337762" z3="8.73922297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0767877" y3="0.94777817" z3="7.92255552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.58183951" y3="1.69570318" z3="8.57044707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.2124533" y3="1.43747881" z3="6.93988242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.44098795" y3="0.59075336" z3="8.50687464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.97351384" y3="-0.13045081" z3="7.86143322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.0809687" y3="1.48358308" z3="8.61271478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.3377494" y3="0.13015074" z3="9.50562139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.02908123" y3="-2.89636197" z3="5.7351229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.09166202" y3="-3.03762738" z3="6.85336713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.47526926" y3="-0.75373482" z3="6.43555642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.65236102" y3="0.31410269" z3="6.27408372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.33031404" y3="1.70737585" z3="7.94540302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.29538177" y3="2.07572738" z3="7.82901601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.98435559" y3="2.58342162" z3="8.09481691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.62860232" y3="1.23252117" z3="6.99459979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.44619263" y3="0.74174618" z3="9.12282023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.25828838" y3="1.29450758" z3="10.06019163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.48807787" y3="0.37718504" z3="9.19312988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.50195602" y3="-0.46110182" z3="9.09164363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.63363589" y3="-1.04773028" z3="10.01834033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.44638884" y3="-0.13955988" z3="9.0936107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.7597095" y3="-1.45113682" z3="7.9667348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.34827966" y3="-2.64694793" z3="8.09542786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.72905765" y3="-1.28696572" z3="7.44174877">
                           <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 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:-2.374,-1.5268,2.9947;-2.2518,-2.5908,3.2622;-2.2251,-.9352,3.9145;-1.5647,-1.2545,2.2953;-3.7431,-1.2694,2.365;-3.7709,-1.7395,1.3654;-3.8713,-.1837,2.1934;-4.9404,-1.7974,3.1612;-4.8506,-2.8896,3.2973;-5.8574,-1.6267,2.5709;-5.1419,-1.1564,4.5428;-6.1414,-1.4492,4.9183;-5.1229,-.0559,4.4665;-4.1419,-1.6191,5.5679;-2.1223,-1.127,7.0087;-1.6411,-1.8618,6.3367;-2.2287,-1.6585,7.9731;-1.211,.088,7.1741;-1.7065,.8348,7.8251;-1.0768,.5819,6.1924;.1559,-.2608,7.7575;.6478,-1.0101,7.1078;.0169,-.7534,8.7392;1.0768,.9478,7.9226;.5818,1.6957,8.5704;1.2125,1.4375,6.9399;2.441,.5908,8.5069;2.9735,-.1305,7.8614;3.081,1.4836,8.6127;2.3377,.1302,9.5056;-4.0291,-2.8964,5.7351;-4.0917,-3.0376,6.8534;-3.4753,-.7537,6.4356;-3.6524,.3141,6.2741;-5.3303,1.7074,7.9454;-4.2954,2.0757,7.829;-5.9844,2.5834,8.0948;-5.6286,1.2325,6.9946;-5.4462,.7417,9.1228;-5.2583,1.2945,10.0602;-6.4881,.3772,9.1931;-4.502,-.4611,9.0916;-4.6336,-1.0477,10.0183;-3.4464,-.1396,9.0936;-4.7597,-1.4511,7.9667;-4.3483,-2.6469,8.0954;-5.7291,-1.287,7.4417;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262682252489</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000121516491 0.000031103291 0.026491618915 0.007668824079</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003703201074 0.002468800716</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.117340378 0.000047259 0.000187191 0.000194547 0.000230877 0.000411088 0.000531625 0.000839702 0.001059845 0.001261020 0.001560037 0.001946105 0.003052346 0.003200657 0.004069692 0.004777787 0.005128049 0.006431071 0.006573918 0.007719732 0.008522943 0.011012294 0.012624635 0.014427048 0.015634847 0.016431434 0.020062934 0.025433635 0.026535586 0.027785688 0.030075104 0.032796989 0.033518575 0.037305881 0.039581780 0.042196084 0.043112174 0.045151236 0.045857591 0.047814805 0.051058389 0.051547736 0.051865980 0.052705882 0.053681425 0.056023480 0.059238210 0.059505003 0.063033584 0.066972546 0.068345075 0.069675880 0.072829184 0.073121314 0.075798646 0.076217072 0.079079127 0.080489288 0.083202099 0.090284532 0.091941506 0.092174179 0.096905516 0.102261992 0.104547081 0.109946724 0.111708911 0.111927764 0.115212931 0.116371765 0.118242463 0.129468394 0.132603239 0.135848344 0.139418933 0.146103246 0.150326001 0.156005571 0.163668445 0.165533134 0.166742608 0.171160185 0.178378048 0.181950002 0.196033560 0.202128258 0.206584236 0.215315334 0.223438845 0.236535822 0.260695289 0.277489050 0.290210146 0.302057371 0.352125833 0.370365226 0.397292262 0.420035404 0.481601661 0.523518253 0.538510794 0.578748428 0.593520048 0.622568957 0.642397548 0.704537584 0.755145588 0.760251514 0.766841619 0.767470036 0.771628748 0.775867151 0.787268724 0.792389854 0.794227908 0.795533384 0.799867047 0.810038660 0.837236390 0.841651367 0.842853288 0.849021965 0.853382456 0.875373145 0.888299321 0.892811050 0.894021410 0.899896248 0.916141359 0.927602990 0.928505136 0.936396275 1.061459910 1.113898863 1.287230031</array>
            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <molecule cmlx:templateRef="atom" id="irc-center.0">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.38420487" y3="-1.53323809" z3="2.9825784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.26151046" y3="-2.59649559" z3="3.25285592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.23119462" y3="-0.93901118" z3="3.89997973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.57766789" y3="-1.26355096" z3="2.27910327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.75573179" y3="-1.27688884" z3="2.35774289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.78806708" y3="-1.75024894" z3="1.35982988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.88386383" y3="-0.19169246" z3="2.18313425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.94990589" y3="-1.8014054" z3="3.16074298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.86089306" y3="-2.89336016" z3="3.29927131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.86942412" y3="-1.63096782" z3="2.57432889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.14406888" y3="-1.15687871" z3="4.54160116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.14251438" y3="-1.44664661" z3="4.92211724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.12323659" y3="-0.05651501" z3="4.46275931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.1406835" y3="-1.61932895" z3="5.56373886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11824942" y3="-1.12653612" z3="7.00099269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.63474494" y3="-1.85641175" z3="6.32524622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22412633" y3="-1.66362773" z3="7.96237877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.2100937" y3="0.08966867" z3="7.17395335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.70952113" y3="0.83321215" z3="7.82568941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.07349101" y3="0.5873708" z3="6.19453303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.15528889" y3="-0.25816942" z3="7.76147261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65196025" y3="-1.0033148" z3="7.11056826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.01336135" y3="-0.75551024" z3="8.74033891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.07213667" y3="0.95209217" z3="7.93610506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.57178717" y3="1.6960179" z3="8.58449342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.21160294" y3="1.44620583" z3="6.9561647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.43421392" y3="0.59627514" z3="8.52619169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.97215556" y3="-0.12080143" z3="7.88061212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.07121507" y3="1.49036178" z3="8.6392064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.32684411" y3="0.13123027" z3="9.52247422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.02742471" y3="-2.89652833" z3="5.73115628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.08912179" y3="-3.03741572" z3="6.84995042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.47187295" y3="-0.75348553" z3="6.42935672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.64928163" y3="0.31427301" z3="6.26782361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.31675422" y3="1.71003978" z3="7.9464013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.28066707" y3="2.07470771" z3="7.82870242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.9672748" y3="2.58829163" z3="8.09830819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.61857324" y3="1.23773995" z3="6.99544287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.43415116" y3="0.74314806" z3="9.12263027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.24374572" y3="1.29416166" z3="10.06052259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.47699212" y3="0.38146098" z3="9.19354178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.49335343" y3="-0.46231219" z3="9.0892648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.62591286" y3="-1.04942697" z3="10.01556095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4368446" y3="-0.14394826" z3="9.09075243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.75453138" y3="-1.45088065" z3="7.96399946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.34388393" y3="-2.64708415" z3="8.09106263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.72447086" y3="-1.28523819" z3="7.44067018">
                           <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 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:-2.3842,-1.5332,2.9826;-2.2615,-2.5965,3.2529;-2.2312,-.939,3.9;-1.5777,-1.2636,2.2791;-3.7557,-1.2769,2.3577;-3.7881,-1.7502,1.3598;-3.8839,-.1917,2.1831;-4.9499,-1.8014,3.1607;-4.8609,-2.8934,3.2993;-5.8694,-1.631,2.5743;-5.1441,-1.1569,4.5416;-6.1425,-1.4466,4.9221;-5.1232,-.0565,4.4628;-4.1407,-1.6193,5.5637;-2.1182,-1.1265,7.001;-1.6347,-1.8564,6.3252;-2.2241,-1.6636,7.9624;-1.2101,.0897,7.174;-1.7095,.8332,7.8257;-1.0735,.5874,6.1945;.1553,-.2582,7.7615;.652,-1.0033,7.1106;.0134,-.7555,8.7403;1.0721,.9521,7.9361;.5718,1.696,8.5845;1.2116,1.4462,6.9562;2.4342,.5963,8.5262;2.9722,-.1208,7.8806;3.0712,1.4904,8.6392;2.3268,.1312,9.5225;-4.0274,-2.8965,5.7312;-4.0891,-3.0374,6.85;-3.4719,-.7535,6.4294;-3.6493,.3143,6.2678;-5.3168,1.71,7.9464;-4.2807,2.0747,7.8287;-5.9673,2.5883,8.0983;-5.6186,1.2377,6.9954;-5.4342,.7431,9.1226;-5.2437,1.2942,10.0605;-6.477,.3815,9.1935;-4.4934,-.4623,9.0893;-4.6259,-1.0494,10.0156;-3.4368,-.1439,9.0908;-4.7545,-1.4509,7.964;-4.3439,-2.6471,8.0911;-5.7245,-1.2852,7.4407;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.262683074077</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">-926.80234519 17.96363452 34.41703246 38.73736415 57.18313072 64.70752295 66.40505440 89.37856172 99.62303616 105.93803823 137.65245315 138.84662380 151.47405866 189.83993150 197.07283766 221.71715100 247.28461961 257.50967111 261.35151245 269.21986738 302.62546655 309.21013690 326.82621798 346.09822258 384.90906806 419.84896753 449.65872574 474.53062190 498.34044462 517.67452625 578.09367492 617.72377408 660.46055511 744.23797539 766.99853110 773.98568794 786.30048802 819.09978535 838.28469418 856.97596682 862.51098701 891.72135426 912.70149311 920.45477486 927.28374056 957.05087520 962.12014977 992.93428045 1002.62941978 1010.43371441 1047.65759463 1052.75655513 1074.66198592 1092.09224333 1101.02385001 1109.00409363 1115.29781412 1119.82517759 1125.82469970 1138.69911620 1151.08390727 1158.63997061 1173.81098958 1203.76217625 1229.27334453 1240.13438806 1250.70598344 1266.58000251 1275.37465851 1281.57933655 1303.26028119 1308.89267061 1323.16279277 1337.97419772 1342.44512649 1343.06693626 1365.74982506 1385.25362592 1389.54647817 1396.99810970 1401.87865101 1407.35526309 1411.03066258 1427.64394466 1429.83478707 1431.85460676 1443.71734072 1461.77647796 1466.24445657 1479.98008744 1485.75671326 1486.14422763 1486.40894255 1487.81239476 1493.87911114 1494.01610961 1494.78926154 1496.24042809 1500.14765043 1502.30134334 1504.00946767 1509.11244766 1539.89814658 1634.71374125 1683.76445326 1859.57795221 2955.02576604 3013.42139354 3019.33867798 3027.76467543 3028.02129312 3028.94954478 3030.16792344 3031.92764148 3032.41364311 3036.08078597 3038.63480570 3053.70538404 3054.48154380 3057.66517360 3064.72980996 3076.94957586 3082.61783254 3087.59227810 3088.91231560 3099.93019335 3113.03082005 3113.98943195 3119.31531258 3123.96694404 3125.08017900 3126.26998057 3128.14310571 3132.26217766 3198.96634678</array>
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                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-1.7301,3.2752,.3148;-1.8072,3.3175,-.7856;-.9172,2.571,.5626;-1.4215,4.2718,.6749;-3.0589,2.8591,.9459;-3.7873,3.6804,.8198;-2.9257,2.7366,2.0376;-3.6878,1.5867,.3702;-3.8734,1.7136,-.711;-4.673,1.4363,.8447;-2.8671,.3034,.5687;-3.5107,-.5619,.3184;-2.5609,.1977,1.6234;-1.6616,.2197,-.3287;.8517,.2964,-.6041;.6234,1.2334,-1.1453;1.1461,-.4185,-1.3955;2.0178,.5308,.3547;2.2245,-.4,.9185;1.725,1.285,1.1104;3.2931,.9865,-.3498;3.0842,1.9152,-.915;3.5816,.2294,-1.1042;4.465,1.226,.6016;4.6693,.2972,1.167;4.173,1.983,1.3537;5.7368,1.679,-.1106;5.5712,2.6248,-.657;6.5625,1.8431,.603;6.0715,.9248,-.8451;-1.8687,.3697,-1.5963;-1.3316,-.5027,-2.0714;-.398,-.1683,.1173;-.3007,-.3286,1.1955;-.2195,-2.8785,2.2142;.6233,-2.2034,2.4468;-.3685,-3.5424,3.0829;-1.1288,-2.261,2.1124;.0558,-3.6952,.9535;.8959,-4.3849,1.149;-.8175,-4.3392,.7392;.3954,-2.8884,-.3008;.6343,-3.5849,-1.1243;1.3067,-2.2843,-.1519;-.7372,-2.0281,-.8381;-.7132,-1.6754,-2.0591;-1.7274,-2.2574,-.3809;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.73010611" y3="3.27521527" z3="0.31478744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.80716054" y3="3.31749026" z3="-0.78561967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.91722643" y3="2.5709679" z3="0.56258821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.42145646" y3="4.2717918" z3="0.67489984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.05892284" y3="2.85914694" z3="0.94594011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.78727865" y3="3.6804497" z3="0.81982383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.92574094" y3="2.73663896" z3="2.03764133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.68775468" y3="1.58671904" z3="0.37020032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.87335223" y3="1.71363494" z3="-0.71096778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.67300339" y3="1.43631109" z3="0.84465438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.86708348" y3="0.30336982" z3="0.56868658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.51074679" y3="-0.56190671" z3="0.31839595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.56085898" y3="0.19768103" z3="1.62344094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-1.66164056" y3="0.21968793" z3="-0.32870555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.85173458" y3="0.29637042" z3="-0.60411093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.6233795" y3="1.2334432" z3="-1.14529194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="1.14608971" y3="-0.41850198" z3="-1.39547243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="2.01776908" y3="0.53079732" z3="0.35465071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="2.22454975" y3="-0.40001028" z3="0.9184623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.72499524" y3="1.2850017" z3="1.11035642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="3.2931249" y3="0.98651423" z3="-0.34978487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="3.08420114" y3="1.91523135" z3="-0.91497151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="3.58159674" y3="0.22936383" z3="-1.10422362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="4.46498529" y3="1.22603331" z3="0.60164212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="4.66929466" y3="0.29715436" z3="1.16699525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="4.1730348" y3="1.9830008" z3="1.35373744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="5.73681035" y3="1.67902621" z3="-0.11062249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="5.57118822" y3="2.62476433" z3="-0.65697559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="6.56250049" y3="1.84314619" z3="0.60298394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="6.07147904" y3="0.92477241" z3="-0.84511005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.86865847" y3="0.36969464" z3="-1.59627644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-1.33160335" y3="-0.50274013" z3="-2.07144535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-0.3979958" y3="-0.16830204" z3="0.11733523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.30073288" y3="-0.32863456" z3="1.19553209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-0.2195338" y3="-2.87854485" z3="2.21416697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="0.62326248" y3="-2.20336099" z3="2.44683301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.36847592" y3="-3.5423728" z3="3.08291764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.12878892" y3="-2.26097829" z3="2.11242973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.05581359" y3="-3.69521821" z3="0.95345104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.89585306" y3="-4.38487365" z3="1.14895368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.81751554" y3="-4.33924863" z3="0.73924483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.39536134" y3="-2.88842426" z3="-0.30079731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="0.6342869" y3="-3.58487327" z3="-1.12431032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="1.30665106" y3="-2.28430173" z3="-0.1519493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-0.73722905" y3="-2.02806396" z3="-0.83812662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-0.71321819" y3="-1.67537338" z3="-2.0590738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-1.72739249" y3="-2.25737207" z3="-0.38086551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 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 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-1.7301,3.2752,.3148;-1.8072,3.3175,-.7856;-.9172,2.571,.5626;-1.4215,4.2718,.6749;-3.0589,2.8591,.9459;-3.7873,3.6804,.8198;-2.9257,2.7366,2.0376;-3.6878,1.5867,.3702;-3.8734,1.7136,-.711;-4.673,1.4363,.8447;-2.8671,.3034,.5687;-3.5107,-.5619,.3184;-2.5609,.1977,1.6234;-1.6616,.2197,-.3287;.8517,.2964,-.6041;.6234,1.2334,-1.1453;1.1461,-.4185,-1.3955;2.0178,.5308,.3547;2.2245,-.4,.9185;1.725,1.285,1.1104;3.2931,.9865,-.3498;3.0842,1.9152,-.915;3.5816,.2294,-1.1042;4.465,1.226,.6016;4.6693,.2972,1.167;4.173,1.983,1.3537;5.7368,1.679,-.1106;5.5712,2.6248,-.657;6.5625,1.8431,.603;6.0715,.9248,-.8451;-1.8687,.3697,-1.5963;-1.3316,-.5027,-2.0714;-.398,-.1683,.1173;-.3007,-.3286,1.1955;-.2195,-2.8785,2.2142;.6233,-2.2034,2.4468;-.3685,-3.5424,3.0829;-1.1288,-2.261,2.1124;.0558,-3.6952,.9535;.8959,-4.3849,1.149;-.8175,-4.3392,.7392;.3954,-2.8884,-.3008;.6343,-3.5849,-1.1243;1.3067,-2.2843,-.1519;-.7372,-2.0281,-.8381;-.7132,-1.6754,-2.0591;-1.7274,-2.2574,-.3809;</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">-739.262683074077</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429275817776</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.833407256301</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">0.447203066243</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.450979804520</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.811703269557</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">0.000054124222</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">0.000119223289</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379172092695</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.883510981382</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">-739.262683074077</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429275817776</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.833407256301</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">0.447203066243</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.450979804520</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.811703269557</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">0.000054124222</scalar>
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