<?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="-6.10251865" y3="-0.62175395" z3="3.25293894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.38930745" y3="-0.93248539" z3="4.27279891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.49075699" y3="-1.38167504" z3="2.55093554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.62384833" y3="0.32752281" z3="3.04254072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.59117857" y3="-0.45646409" z3="3.10645203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.23482892" y3="0.29445227" z3="3.83425737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.37038866" y3="-0.0338504" z3="2.10996168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.794368" y3="-1.75978022" z3="3.24990592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.72242315" y3="-1.55721402" z3="3.0744297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.10511756" y3="-2.44340441" z3="2.43897932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96186868" y3="-2.51479474" z3="4.56916802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.50055869" y3="-3.51629009" z3="4.47398318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.02542703" y3="-2.71867237" z3="4.78587177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.36059391" y3="-1.93114955" z3="5.82181222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.51249029" y3="-0.60423758" z3="6.93803777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.96680478" y3="-0.6789064" z3="7.93950269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.08594487" y3="0.41176073" z3="6.8597864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.38054067" y3="-1.6289841" z3="6.79522481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.02000108" y3="-1.58405624" z3="5.76564326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.80075594" y3="-2.64384379" z3="6.92452457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.76850753" y3="-1.42553844" z3="7.78544817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.21378051" y3="-0.42302804" z3="7.63070323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.56845518" y3="-2.15306393" z3="7.55126865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.37610813" y3="-1.58096087" z3="9.25612187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.13152234" y3="-2.55437117" z3="9.39299477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.36561223" y3="-0.80984424" z3="9.53108189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.56923498" y3="-1.4871111" z3="10.20378189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.08018587" y3="-0.51249243" z3="10.10458813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.25694832" y3="-1.59660414" z3="11.25650142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.31264905" y3="-2.27575997" z3="9.98935945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.70453514" y3="-2.52390311" z3="6.9231421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.98476203" y3="-1.70623254" z3="7.61074748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.58467003" y3="-0.77199168" z3="5.88132201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.37787841" y3="-0.28184677" z3="4.92481167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.20063094" y3="2.49805294" z3="8.68462956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.55009419" y3="1.48685868" z3="8.94841582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.99547358" y3="3.22115657" z3="8.93649151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.32552721" y3="2.72006013" z3="9.32066824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.83305045" y3="2.59203098" z3="7.20598905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.72970577" y3="2.41214603" z3="6.58286537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.50287012" y3="3.62039345" z3="6.97251159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.71528706" y3="1.63010473" z3="6.76808332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.39816161" y3="1.8866445" z3="5.74275745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.84750543" y3="1.74313796" z3="7.43882915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.19409804" y3="0.1934243" z3="6.80287985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.29385937" y3="-0.41676619" z3="7.91410689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.96838958" y3="-0.01133179" z3="6.02849648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-6.1025,-.6218,3.2529;-6.3893,-.9325,4.2728;-6.4908,-1.3817,2.5509;-6.6238,.3275,3.0425;-4.5912,-.4565,3.1065;-4.2348,.2945,3.8343;-4.3704,-.0339,2.11;-3.7944,-1.7598,3.2499;-2.7224,-1.5572,3.0744;-4.1051,-2.4434,2.439;-3.9619,-2.5148,4.5692;-3.5006,-3.5163,4.474;-5.0254,-2.7187,4.7859;-3.3606,-1.9311,5.8218;-1.5125,-.6042,6.938;-1.9668,-.6789,7.9395;-1.0859,.4118,6.8598;-.3805,-1.629,6.7952;.02,-1.5841,5.7656;-.8008,-2.6438,6.9245;.7685,-1.4255,7.7854;1.2138,-.423,7.6307;1.5685,-2.1531,7.5513;.3761,-1.581,9.2561;-.1315,-2.5544,9.393;-.3656,-.8098,9.5311;1.5692,-1.4871,10.2038;2.0802,-.5125,10.1046;1.2569,-1.5966,11.2565;2.3126,-2.2758,9.9894;-3.7045,-2.5239,6.9231;-3.9848,-1.7062,7.6107;-2.5847,-.772,5.8813;-2.3779,-.2818,4.9248;-5.2006,2.4981,8.6846;-5.5501,1.4869,8.9484;-5.9955,3.2212,8.9365;-4.3255,2.7201,9.3207;-4.8331,2.592,7.206;-5.7297,2.4121,6.5829;-4.5029,3.6204,6.9725;-3.7153,1.6301,6.7681;-3.3982,1.8866,5.7428;-2.8475,1.7431,7.4388;-4.1941,.1934,6.8029;-4.2939,-.4168,7.9141;-4.9684,-.0113,6.0285;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264647276876</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">0.000244864937 0.000043481124 0.004614091994 0.001169706972</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001837747801 0.001225165201</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.113022133 0.000087685 0.000105598 0.000159535 0.000305861 0.000352214 0.000537195 0.000708323 0.000877157 0.001201911 0.001581088 0.001903289 0.002617137 0.002923847 0.003456769 0.004729886 0.005190738 0.005536331 0.006535514 0.006982256 0.008029778 0.009751222 0.012765026 0.014508081 0.017259846 0.018342792 0.022024492 0.022856270 0.029450730 0.030787630 0.032263763 0.033400946 0.034265856 0.036342506 0.039772314 0.040323751 0.043406630 0.045963460 0.047362197 0.048409390 0.050090907 0.050620590 0.052628719 0.053091512 0.053512447 0.054485672 0.054748869 0.057450388 0.059342480 0.061606171 0.066098778 0.066959682 0.071913416 0.073615790 0.073691225 0.077019224 0.078975950 0.080024670 0.081607347 0.082621809 0.088147704 0.092338862 0.099764008 0.100014478 0.106060647 0.108433213 0.111911846 0.112559295 0.113546361 0.115987165 0.123221110 0.129591213 0.136111464 0.138608941 0.140055154 0.148155230 0.150330424 0.152517596 0.156352263 0.163091607 0.167622670 0.173926824 0.174899032 0.185138870 0.196086798 0.207754106 0.209906867 0.214116184 0.231646801 0.240086857 0.256126932 0.271435787 0.281922624 0.308488242 0.356452533 0.358312405 0.393901809 0.423805748 0.471468123 0.510487589 0.528937489 0.573785651 0.599997612 0.630594954 0.641641467 0.705224526 0.741068789 0.751185053 0.765362863 0.766045022 0.778261533 0.783121990 0.792708876 0.795937802 0.801556132 0.802258404 0.808114755 0.817269160 0.831412103 0.839519240 0.844621473 0.855446600 0.862797930 0.865260445 0.879255607 0.901460106 0.908178414 0.908821877 0.917630741 0.923395299 0.932812997 0.944388579 1.044283118 1.141076337 1.309839435</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="-6.1026118" y3="-0.62355293" z3="3.25247734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.38916897" y3="-0.93465723" z3="4.27228418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.48978938" y3="-1.38391828" z3="2.55038072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.62507276" y3="0.32508099" z3="3.04202194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.59146553" y3="-0.45641087" z3="3.10627077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.23610025" y3="0.29458381" z3="3.83446053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.37099689" y3="-0.03313007" z3="2.10999833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.79319443" y3="-1.75884959" z3="3.249354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.72142396" y3="-1.5549674" z3="3.07444478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.10279379" y3="-2.44243211" z3="2.43797484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96043529" y3="-2.51468622" z3="4.56815985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49757042" y3="-3.51545161" z3="4.47282582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.02380828" y3="-2.72020589" z3="4.78411719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.36068799" y3="-1.93077206" z3="5.82135976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.51317695" y3="-0.60405173" z3="6.93855015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.96776861" y3="-0.67845864" z3="7.93992556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.08615007" y3="0.41174772" z3="6.86036342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.38178649" y3="-1.62938215" z3="6.79576677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.0185215" y3="-1.58492035" z3="5.76607977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.80246837" y3="-2.64400714" z3="6.92542453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.76762376" y3="-1.42628877" z3="7.78560689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.21338222" y3="-0.42405964" z3="7.63044822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.56710522" y3="-2.15430846" z3="7.55139366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.37559483" y3="-1.58108318" z3="9.25643313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.13238641" y3="-2.55424394" z3="9.39377908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.36572004" y3="-0.80957079" z3="9.5313714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.56908441" y3="-1.48742241" z3="10.20364599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.08040347" y3="-0.51305063" z3="10.10393791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.25714371" y3="-1.59643545" z3="11.25651159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.31208857" y3="-2.27644897" z3="9.98920337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.70491427" y3="-2.52412638" z3="6.92218945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.98456244" y3="-1.70705336" z3="7.6105623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.58537312" y3="-0.77120828" z3="5.88171137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.3782849" y3="-0.28086504" z3="4.9253714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.19824676" y3="2.49951513" z3="8.68588065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.5454801" y3="1.48807575" z3="8.95161247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.99376108" y3="3.22164157" z3="8.93840769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.32222743" y3="2.72383322" z3="9.31983358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.83373696" y3="2.59212379" z3="7.2064015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.73147002" y3="2.41076299" z3="6.58527469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.50488933" y3="3.6204836" z3="6.97107599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.716114" y3="1.63053786" z3="6.76746476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.40020843" y3="1.88694918" z3="5.7417296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.8476049" y3="1.74408949" z3="7.43716704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.19429021" y3="0.19360358" z3="6.80288602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.29378375" y3="-0.41629852" z3="7.91435902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.96890736" y3="-0.0113733" z3="6.02885282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-6.1026,-.6236,3.2525;-6.3892,-.9347,4.2723;-6.4898,-1.3839,2.5504;-6.6251,.3251,3.042;-4.5915,-.4564,3.1063;-4.2361,.2946,3.8345;-4.371,-.0331,2.11;-3.7932,-1.7588,3.2494;-2.7214,-1.555,3.0744;-4.1028,-2.4424,2.438;-3.9604,-2.5147,4.5682;-3.4976,-3.5155,4.4728;-5.0238,-2.7202,4.7841;-3.3607,-1.9308,5.8214;-1.5132,-.6041,6.9386;-1.9678,-.6785,7.9399;-1.0862,.4117,6.8604;-.3818,-1.6294,6.7958;.0185,-1.5849,5.7661;-.8025,-2.644,6.9254;.7676,-1.4263,7.7856;1.2134,-.4241,7.6304;1.5671,-2.1543,7.5514;.3756,-1.5811,9.2564;-.1324,-2.5542,9.3938;-.3657,-.8096,9.5314;1.5691,-1.4874,10.2036;2.0804,-.5131,10.1039;1.2571,-1.5964,11.2565;2.3121,-2.2764,9.9892;-3.7049,-2.5241,6.9222;-3.9846,-1.7071,7.6106;-2.5854,-.7712,5.8817;-2.3783,-.2809,4.9254;-5.1982,2.4995,8.6859;-5.5455,1.4881,8.9516;-5.9938,3.2216,8.9384;-4.3222,2.7238,9.3198;-4.8337,2.5921,7.2064;-5.7315,2.4108,6.5853;-4.5049,3.6205,6.9711;-3.7161,1.6305,6.7675;-3.4002,1.8869,5.7417;-2.8476,1.7441,7.4372;-4.1943,.1936,6.8029;-4.2938,-.4163,7.9144;-4.9689,-.0114,6.0289;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.264647569690</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">-777.13923211 27.57463606 29.33749719 37.57143195 56.38162703 61.96673736 67.19514130 81.03787155 92.32701248 108.33073546 127.59040467 145.17557554 156.16176561 173.76086829 205.21245109 226.34901873 250.73910229 252.31331024 277.38907993 291.38545557 294.72173881 308.11144123 331.31075033 363.27654016 400.87193328 416.34488715 425.38840568 492.44542987 522.01763497 534.11816680 579.12265843 633.75583526 647.73606737 747.46711417 761.76010397 782.90321786 792.94248345 814.69569156 846.48284250 868.22716052 871.36210342 874.52638626 888.78827516 918.37151442 926.06576175 927.57599096 968.20962208 985.01264834 1001.29274723 1011.23495947 1027.26861424 1064.16324065 1069.22080260 1088.03268369 1095.70790117 1113.73178505 1119.27408436 1122.89372246 1133.12512010 1147.57117031 1149.46151277 1160.20820800 1167.67882589 1212.68136822 1223.66972585 1237.51167181 1266.75193214 1268.95458143 1280.82630733 1296.70835710 1303.66321153 1321.16804214 1324.43506100 1335.24956272 1346.06828637 1359.11702700 1367.84626294 1377.41129738 1387.95481846 1397.49485840 1401.57307615 1416.14347874 1417.85603473 1419.12626899 1433.20547475 1434.05474333 1437.16511898 1451.87396824 1467.66853579 1481.08176520 1485.72960249 1486.18074830 1487.84532551 1491.16617803 1491.41466061 1492.85912264 1494.34985333 1498.68736997 1500.30748077 1501.19810723 1503.12954590 1508.91396473 1531.43316404 1631.14436530 1671.25907241 1940.12443065 2966.77650056 3016.32874134 3025.99204514 3030.77005843 3030.85957365 3031.59040399 3037.16357358 3037.28705516 3037.79443320 3044.51854730 3049.98438151 3052.26396266 3060.55994383 3065.30809788 3082.24076072 3083.05157741 3087.37230310 3092.31057369 3095.38539660 3101.62462998 3117.55048475 3122.14823264 3123.97950933 3124.13535881 3124.53261435 3129.29338203 3129.72582695 3152.57577615 3196.80314380</array>
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.49,.9429,.024;-4.0404,.4823,-.873;-5.1023,1.7993,-.3118;-5.1707,.1965,.4674;-3.4328,1.3833,1.0346;-2.8278,.5084,1.3331;-3.9366,1.7257,1.9561;-2.5246,2.5196,.5469;-1.8315,2.8105,1.3568;-3.1554,3.4079,.3611;-1.7308,2.251,-.7323;-1.2753,3.1975,-1.0809;-2.392,1.9398,-1.5604;-.5892,1.2683,-.6862;1.3224,.2086,.5961;1.5937,-.4702,-.2288;1.4489,-.365,1.5317;2.2714,1.413,.6214;1.9453,2.1136,1.4122;2.1812,1.9575,-.337;3.7372,1.0425,.8586;3.8332,.5302,1.8361;4.3268,1.9747,.9445;4.3567,.1665,-.2323;4.197,.6479,-1.2154;3.8304,-.8037,-.2796;5.8475,-.0836,-.0198;6.0326,-.5871,.9461;6.2664,-.7219,-.8166;6.4148,.8644,-.0148;-.0912,.9514,-1.8412;-.0135,-.1501,-1.8252;-.13,.6164,.4599;-.6301,.8812,1.3967;-.9478,-4.2945,-.3166;-.8983,-3.8094,-1.3047;-1.5222,-5.2319,-.4139;.085,-4.5575,-.027;-1.5842,-3.3759,.7233;-2.6326,-3.1592,.4431;-1.632,-3.8973,1.6964;-.8369,-2.0487,.9389;-1.2588,-1.5346,1.8194;.229,-2.2529,1.1334;-.9641,-1.153,-.2762;-.2671,-1.3864,-1.314;-2.0068,-.7897,-.4239;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.4899821" y3="0.94288649" z3="0.02397728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.04044215" y3="0.48226902" z3="-0.87304683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.10226469" y3="1.79925343" z3="-0.31180139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.17073606" y3="0.19651203" z3="0.46744367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.43280033" y3="1.38325104" z3="1.03458189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.82779109" y3="0.50839688" z3="1.33313148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.93656472" y3="1.72570476" z3="1.95614509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.52456147" y3="2.51960059" z3="0.54686473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.83151423" y3="2.810479" z3="1.35675879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.15536815" y3="3.40787774" z3="0.36107024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.73080386" y3="2.25103983" z3="-0.73232696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.27526683" y3="3.19753402" z3="-1.08089345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.39197524" y3="1.93984171" z3="-1.56036449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-0.58922831" y3="1.26826749" z3="-0.68621428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="1.32241354" y3="0.20863491" z3="0.59612828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="1.59371176" y3="-0.47022815" z3="-0.2287868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="1.4488564" y3="-0.36502789" z3="1.53166921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="2.27141405" y3="1.41299853" z3="0.62143141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.94531161" y3="2.1136192" z3="1.41216938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.1811951" y3="1.95745838" z3="-0.33704251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="3.73724816" y3="1.0424988" z3="0.85856983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="3.83324194" y3="0.53022148" z3="1.83611532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="4.32684052" y3="1.97471699" z3="0.94453036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="4.35665808" y3="0.16647512" z3="-0.23225173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="4.19699811" y3="0.64794963" z3="-1.21543111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="3.8303808" y3="-0.80365684" z3="-0.27964747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="5.84753788" y3="-0.08361387" z3="-0.01980204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="6.03262178" y3="-0.58711678" z3="0.94612654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="6.26635923" y3="-0.72194688" z3="-0.81656829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="6.41483622" y3="0.86441111" z3="-0.01480769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-0.0912358" y3="0.95140244" z3="-1.84119786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-0.01348428" y3="-0.15012651" z3="-1.82515782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-0.13004884" y3="0.6163626" z3="0.4598738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.63013811" y3="0.88120213" z3="1.39671898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-0.9477874" y3="-4.29449685" z3="-0.31657246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-0.89828183" y3="-3.80935869" z3="-1.30469401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.52218888" y3="-5.23187406" z3="-0.41386815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.08496893" y3="-4.55754957" z3="-0.02701691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.58422677" y3="-3.37586872" z3="0.72331676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.63262646" y3="-3.15917609" z3="0.4431074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.63201505" y3="-3.89732524" z3="1.69637489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.8369076" y3="-2.04867523" z3="0.93887545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-1.25884715" y3="-1.53462452" z3="1.81944038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.22901348" y3="-2.25285624" z3="1.1333634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-0.96408263" y3="-1.15301208" z3="-0.27615595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-0.26714112" y3="-1.38637394" z3="-1.31397411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-2.00683548" y3="-0.78966318" z3="-0.42386752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.49,.9429,.024;-4.0404,.4823,-.873;-5.1023,1.7993,-.3118;-5.1707,.1965,.4674;-3.4328,1.3833,1.0346;-2.8278,.5084,1.3331;-3.9366,1.7257,1.9561;-2.5246,2.5196,.5469;-1.8315,2.8105,1.3568;-3.1554,3.4079,.3611;-1.7308,2.251,-.7323;-1.2753,3.1975,-1.0809;-2.392,1.9398,-1.5604;-.5892,1.2683,-.6862;1.3224,.2086,.5961;1.5937,-.4702,-.2288;1.4489,-.365,1.5317;2.2714,1.413,.6214;1.9453,2.1136,1.4122;2.1812,1.9575,-.337;3.7372,1.0425,.8586;3.8332,.5302,1.8361;4.3268,1.9747,.9445;4.3567,.1665,-.2323;4.197,.6479,-1.2154;3.8304,-.8037,-.2796;5.8475,-.0836,-.0198;6.0326,-.5871,.9461;6.2664,-.7219,-.8166;6.4148,.8644,-.0148;-.0912,.9514,-1.8412;-.0135,-.1501,-1.8252;-.13,.6164,.4599;-.6301,.8812,1.3967;-.9478,-4.2945,-.3166;-.8983,-3.8094,-1.3047;-1.5222,-5.2319,-.4139;.085,-4.5575,-.027;-1.5842,-3.3759,.7233;-2.6326,-3.1592,.4431;-1.632,-3.8973,1.6964;-.8369,-2.0487,.9389;-1.2588,-1.5346,1.8194;.229,-2.2529,1.1334;-.9641,-1.153,-.2762;-.2671,-1.3864,-1.314;-2.0068,-.7897,-.4239;</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">-739.264647569690</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.430005777086</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834641792604</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">0.447875509478</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451652247755</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812995321936</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">0.000053973406</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">0.000119307830</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379864295648</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.884783274042</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">-739.264647569690</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.430005777086</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834641792604</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">0.447875509478</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451652247755</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812995321936</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">0.000053973406</scalar>
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