<?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">-1</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.0429205" y3="-5.27220528" z3="9.20009473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.93866883" y3="-5.20773507" z3="9.84675877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.37557962" y3="-6.04011765" z3="9.63005364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.37372551" y3="-5.6339026" z3="8.20937362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.34046821" y3="-3.92242392" z3="9.08228093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.45591363" y3="-4.00959028" z3="8.42983875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.98343038" y3="-3.58892258" z3="10.07392336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.24309166" y3="-2.84131829" z3="8.49058416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.1292132" y3="-2.69641268" z3="9.13833305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.58477253" y3="-3.16536771" z3="7.49084297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.763016" y3="-1.40107162" z3="7.29634778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.25797527" y3="0.43980341" z3="6.30438447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.45975219" y3="1.05395676" z3="6.77049065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.89696953" y3="1.15106778" z3="5.72930904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.5752557" y3="-0.49829051" z3="5.30552192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.3275113" y3="-1.13648377" z3="4.81310949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.09407065" y3="-1.17672142" z3="5.8619604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.24441673" y3="0.2585545" z3="4.26190774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.01253344" y3="0.86932085" z3="4.77623865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40870022" y3="0.97530436" z3="3.72256593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.92977675" y3="-0.65098294" z3="3.24232456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.16321116" y3="-1.26364667" z3="2.73099184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.58081145" y3="-1.36613709" z3="3.77919183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.75368861" y3="0.10726849" z3="2.20321777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.12026834" y3="0.80938095" z3="1.62991511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.54964665" y3="0.70244791" z3="2.6873257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.23637085" y3="-0.57662076" z3="1.48122468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.70971207" y3="-2.2956253" z3="6.44943625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.0238966" y3="-0.21181031" z3="7.42537562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.41212896" y3="0.47809724" z3="8.18376992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.61405002" y3="-1.59576518" z3="8.40684207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.12843709" y3="0.50411889" z3="12.06881884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.19734662" y3="0.23124735" z3="12.14257984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.01171025" y3="1.522135" z3="12.48469745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-0.56543258" y3="-0.18993156" z3="12.72132679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.63884717" y3="0.42468497" z3="10.62477557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.19345687" y3="1.14935476" z3="10.0022531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.42211553" y3="0.7210933" z3="10.5589777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.79496458" y3="-0.96003124" z3="10.00993426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.85301043" y3="-1.26907692" z3="9.97639236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.25831287" y3="-1.70103084" z3="10.6444069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.18880078" y3="-1.06528685" z3="8.61236603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.78311437" y3="-0.38729379" z3="8.28146216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.39131515" y3="-2.04464637" z3="8.11084645">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.0429,-5.2722,9.2001;-4.9387,-5.2077,9.8468;-3.3756,-6.0401,9.6301;-4.3737,-5.6339,8.2094;-3.3405,-3.9224,9.0823;-2.4559,-4.0096,8.4298;-2.9834,-3.5889,10.0739;-4.2431,-2.8413,8.4906;-5.1292,-2.6964,9.1383;-4.5848,-3.1654,7.4908;-2.763,-1.4011,7.2963;-1.258,.4398,6.3044;-.4598,1.054,6.7705;-1.897,1.1511,5.7293;-.5753,-.4983,5.3055;-1.3275,-1.1365,4.8131;.0941,-1.1767,5.862;.2444,.2586,4.2619;1.0125,.8693,4.7762;-.4087,.9753,3.7226;.9298,-.651,3.2423;.1632,-1.2636,2.731;1.5808,-1.3661,3.7792;1.7537,.1073,2.2032;1.1203,.8094,1.6299;2.5496,.7024,2.6873;2.2364,-.5766,1.4812;-2.7097,-2.2956,6.4494;-2.0239,-.2118,7.4254;-2.4121,.4781,8.1838;-3.6141,-1.5958,8.4068;-1.1284,.5041,12.0688;-2.1973,.2312,12.1426;-1.0117,1.5221,12.4847;-.5654,-.1899,12.7213;-.6388,.4247,10.6248;-1.1935,1.1494,10.0023;.4221,.7211,10.559;-.795,-.96,10.0099;-1.853,-1.2691,9.9764;-.2583,-1.701,10.6444;-.1888,-1.0653,8.6124;.7831,-.3873,8.2815;-.3913,-2.0446,8.1108;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603512495274</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">0.001931576723 0.000259195525 0.031339366022 0.008705386589</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="126">-0.006130563 0.000050517 0.000162625 0.000198913 0.000236755 0.000253606 0.000371880 0.000582488 0.001014633 0.001128331 0.001337626 0.001516842 0.002537805 0.002932411 0.003050268 0.003233728 0.004757476 0.005058621 0.006797909 0.007174956 0.008570196 0.009970384 0.013064897 0.016524132 0.021125536 0.021536141 0.024758624 0.026374253 0.028240046 0.029210674 0.029876518 0.032010743 0.034057415 0.037647856 0.037807923 0.039161285 0.042447888 0.047606023 0.048431267 0.050060378 0.050748597 0.055239421 0.055451019 0.059547200 0.061678806 0.061801689 0.066317011 0.067377039 0.069757939 0.072025891 0.074989877 0.076481800 0.077938447 0.079718291 0.081135458 0.083118189 0.086908882 0.093877799 0.100120589 0.104434590 0.112151928 0.113163313 0.113483575 0.117071337 0.119145128 0.122750997 0.128684691 0.133912493 0.144886718 0.145525206 0.146283176 0.153867605 0.155183783 0.161414779 0.164638748 0.180807486 0.187960267 0.190366572 0.196171237 0.204388538 0.209972651 0.214614552 0.231536313 0.252205808 0.256368761 0.267108135 0.302054181 0.344126452 0.356595938 0.413146326 0.432869132 0.499325641 0.537338743 0.543005025 0.578568717 0.587980872 0.618843485 0.647486482 0.745341032 0.750246129 0.753554802 0.760783047 0.764079804 0.781052783 0.784276576 0.786154011 0.791954099 0.795770411 0.797430760 0.809492724 0.819013283 0.826446868 0.834215189 0.840145226 0.863299185 0.878659578 0.883181883 0.888807560 0.893440762 0.898859523 0.920608169 0.929457716 0.939095360 0.970742429 1.454870364 1.566486254</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.03320258" y3="-5.2703007" z3="9.20338605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.92956661" y3="-5.20795514" z3="9.8494552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.36446009" y3="-6.03689883" z3="9.63359505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.36265721" y3="-5.63250114" z3="8.21239027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.33412623" y3="-3.91872124" z3="9.08592653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.44843956" y3="-4.00371791" z3="8.4347252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.97989072" y3="-3.58371813" z3="10.07817376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23869069" y3="-2.84050029" z3="8.49147978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.127128" y3="-2.69906416" z3="9.13716479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.57669783" y3="-3.16736798" z3="7.49133117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76509637" y3="-1.39476314" z3="7.2933865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.26365123" y3="0.45116351" z3="6.30159909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.46162779" y3="1.05681801" z3="6.77326826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.89115354" y3="1.17120332" z3="5.72451773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.58469412" y3="-0.49006672" z3="5.30313245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.3399795" y3="-1.12405497" z3="4.81001891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.07956239" y3="-1.1735798" z3="5.85961688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.24072791" y3="0.26195633" z3="4.26054092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.0095407" y3="0.87146184" z3="4.77545117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4084763" y3="0.97962548" z3="3.71772077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.92592326" y3="-0.65241709" z3="3.24514243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.1588642" y3="-1.26506284" z3="2.73456835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.57433284" y3="-1.36729603" z3="3.78557044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.75342181" y3="0.10039849" z3="2.20493189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.12249146" y3="0.80147948" z3="1.62761561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.54947396" y3="0.69595614" z3="2.68843848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.23635278" y3="-0.58714564" z3="1.48655974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.70306782" y3="-2.29633453" z3="6.45258686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.04547184" y3="-0.19661683" z3="7.41285903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.42705359" y3="0.48888892" z3="8.17828855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.61474457" y3="-1.59310839" z3="8.4078593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.13995121" y3="0.50022805" z3="12.0639805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.21283465" y3="0.23790864" z3="12.11912625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.02044162" y3="1.5172921" z3="12.48112537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-0.59495466" y3="-0.19898606" z3="12.72661161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62651382" y3="0.41566245" z3="10.62823078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.1621175" y3="1.14640471" z3="9.99582726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.4390998" y3="0.70015851" z3="10.58111551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.79029182" y3="-0.9669233" z3="10.01068917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.85100554" y3="-1.26512655" z3="9.96459703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.26864341" y3="-1.71565918" z3="10.64861659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.17274724" y3="-1.07728042" z3="8.62073941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.79414895" y3="-0.39829894" z3="8.28656898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.3929242" y3="-2.04375271" z3="8.10384323">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.0332,-5.2703,9.2034;-4.9296,-5.208,9.8495;-3.3645,-6.0369,9.6336;-4.3627,-5.6325,8.2124;-3.3341,-3.9187,9.0859;-2.4484,-4.0037,8.4347;-2.9799,-3.5837,10.0782;-4.2387,-2.8405,8.4915;-5.1271,-2.6991,9.1372;-4.5767,-3.1674,7.4913;-2.7651,-1.3948,7.2934;-1.2637,.4512,6.3016;-.4616,1.0568,6.7733;-1.8912,1.1712,5.7245;-.5847,-.4901,5.3031;-1.34,-1.1241,4.81;.0796,-1.1736,5.8596;.2407,.262,4.2605;1.0095,.8715,4.7755;-.4085,.9796,3.7177;.9259,-.6524,3.2451;.1589,-1.2651,2.7346;1.5743,-1.3673,3.7856;1.7534,.1004,2.2049;1.1225,.8015,1.6276;2.5495,.696,2.6884;2.2364,-.5871,1.4866;-2.7031,-2.2963,6.4526;-2.0455,-.1966,7.4129;-2.4271,.4889,8.1783;-3.6147,-1.5931,8.4079;-1.14,.5002,12.064;-2.2128,.2379,12.1191;-1.0204,1.5173,12.4811;-.595,-.199,12.7266;-.6265,.4157,10.6282;-1.1621,1.1464,9.9958;.4391,.7002,10.5811;-.7903,-.9669,10.0107;-1.851,-1.2651,9.9646;-.2686,-1.7157,10.6486;-.1727,-1.0773,8.6207;.7941,-.3983,8.2866;-.3929,-2.0438,8.1038;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603484320502</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">0.001138809843 0.000179655800 0.033608744683 0.008697874421</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="126">-0.005424792 0.000026965 0.000088337 0.000178471 0.000205729 0.000253882 0.000373329 0.000570063 0.001006489 0.001106518 0.001336451 0.001516477 0.002535981 0.002934040 0.003050191 0.003218457 0.004744128 0.005053390 0.006790957 0.007174599 0.008569758 0.009969583 0.013064898 0.016523517 0.021125437 0.021534914 0.024758448 0.026374247 0.028238871 0.029210688 0.029874644 0.032000719 0.034057306 0.037648123 0.037806143 0.039161522 0.042447495 0.047605783 0.048430449 0.050061246 0.050748585 0.055240914 0.055451582 0.059546201 0.061678791 0.061801620 0.066317796 0.067376971 0.069757761 0.072022853 0.074989828 0.076481797 0.077939993 0.079718110 0.081135001 0.083117737 0.086905265 0.093877805 0.100118661 0.104434011 0.112151925 0.113163339 0.113484657 0.117071531 0.119145110 0.122750473 0.128684672 0.133912470 0.144886443 0.145525621 0.146283786 0.153868093 0.155183825 0.161414658 0.164638651 0.180807425 0.187960128 0.190366963 0.196171397 0.204401212 0.209972517 0.214631560 0.231552943 0.252226067 0.256368844 0.267107734 0.302054676 0.344126522 0.356596417 0.413148345 0.432870725 0.499325474 0.537343771 0.543005034 0.578568746 0.587981082 0.618845935 0.647489728 0.745342489 0.750260158 0.753591889 0.760783040 0.764079781 0.781053948 0.784283617 0.786154819 0.791954249 0.795770789 0.797444693 0.809493578 0.819013305 0.826446846 0.834217518 0.840156696 0.863299180 0.878689067 0.883182382 0.888807524 0.893439895 0.898859387 0.920611594 0.929458319 0.939095145 0.970742108 1.454986644 1.566492506</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.01712151" y3="-5.26562336" z3="9.20907172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.91549952" y3="-5.20766942" z3="9.85278803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.34486586" y3="-6.02758581" z3="9.64211768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.34187925" y3="-5.63123105" z3="8.21776568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.32582456" y3="-3.91005181" z3="9.09134804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.43798477" y3="-3.99082619" z3="8.4424788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.97601126" y3="-3.57164604" z3="10.0840412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23512104" y3="-2.83792431" z3="8.4928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.12525583" y3="-2.69949531" z3="9.13684757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.56993314" y3="-3.16932078" z3="7.49306523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76777285" y3="-1.38818559" z3="7.29145229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.266942" y3="0.45936106" z3="6.30036217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.46129739" y3="1.05804066" z3="6.77492841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.88836888" y3="1.18566888" z3="5.72493934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.59336808" y3="-0.48347387" z3="5.29985663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.35235401" y3="-1.11104099" z3="4.8041925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.06509078" y3="-1.17372071" z3="5.85497511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.23867322" y3="0.26484976" z3="4.25990851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.00954091" y3="0.87003365" z3="4.77688537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40525142" y3="0.98609189" z3="3.71550569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.92137593" y3="-0.65369407" z3="3.24659344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.15225537" y3="-1.26310257" z3="2.73524098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.56504242" y3="-1.37123478" z3="3.78916304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.75482864" y3="0.09352135" z3="2.20711779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.12852877" y3="0.79624204" z3="1.62675157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.55234613" y3="0.68642159" z3="2.69147084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.23650865" y3="-0.59766151" z3="1.4913936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.70110264" y3="-2.2922658" z3="6.45348146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.05535462" y3="-0.18678885" z3="7.40746818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.43493" y3="0.49741638" z3="8.17480797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.61736934" y3="-1.58769527" z3="8.40669552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.15223343" y3="0.49267745" z3="12.05872589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.22996328" y3="0.24663762" z3="12.09594415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.0235746" y3="1.50659291" z3="12.48091474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-0.6285634" y3="-0.21722158" z3="12.72754981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61818148" y3="0.40501075" z3="10.63078315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.13480402" y3="1.14424725" z3="9.99240337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.45167704" y3="0.67599166" z3="10.60018046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.79199626" y3="-0.97386235" z3="10.00765845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.85506303" y3="-1.26192772" z3="9.9561773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.28035231" y3="-1.73028277" z3="10.64416738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.17190249" y3="-1.08427003" z3="8.61956566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.79598923" y3="-0.40703481" z3="8.28647168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.39997661" y3="-2.04458024" z3="8.09631646">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.0171,-5.2656,9.2091;-4.9155,-5.2077,9.8528;-3.3449,-6.0276,9.6421;-4.3419,-5.6312,8.2178;-3.3258,-3.9101,9.0913;-2.438,-3.9908,8.4425;-2.976,-3.5716,10.084;-4.2351,-2.8379,8.4928;-5.1253,-2.6995,9.1368;-4.5699,-3.1693,7.4931;-2.7678,-1.3882,7.2915;-1.2669,.4594,6.3004;-.4613,1.058,6.7749;-1.8884,1.1857,5.7249;-.5934,-.4835,5.2999;-1.3524,-1.111,4.8042;.0651,-1.1737,5.855;.2387,.2648,4.2599;1.0095,.87,4.7769;-.4053,.9861,3.7155;.9214,-.6537,3.2466;.1523,-1.2631,2.7352;1.565,-1.3712,3.7892;1.7548,.0935,2.2071;1.1285,.7962,1.6268;2.5523,.6864,2.6915;2.2365,-.5977,1.4914;-2.7011,-2.2923,6.4535;-2.0554,-.1868,7.4075;-2.4349,.4974,8.1748;-3.6174,-1.5877,8.4067;-1.1522,.4927,12.0587;-2.23,.2466,12.0959;-1.0236,1.5066,12.4809;-.6286,-.2172,12.7275;-.6182,.405,10.6308;-1.1348,1.1442,9.9924;.4517,.676,10.6002;-.792,-.9739,10.0077;-1.8551,-1.2619,9.9562;-.2804,-1.7303,10.6442;-.1719,-1.0843,8.6196;.796,-.407,8.2865;-.4,-2.0446,8.0963;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603494178682</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">0.000629318303 0.000134663520 0.026321102447 0.008697518013</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="126">-0.005460609 0.000039582 0.000143951 0.000205574 0.000234904 0.000278521 0.000402604 0.000602937 0.001028801 0.001109089 0.001335858 0.001516377 0.002536127 0.002934320 0.003051084 0.003223313 0.004742232 0.005052998 0.006791661 0.007175565 0.008569895 0.009969235 0.013065664 0.016524174 0.021125751 0.021536207 0.024758742 0.026374267 0.028239651 0.029210720 0.029875813 0.032005682 0.034057764 0.037648164 0.037807626 0.039161507 0.042447664 0.047606160 0.048430860 0.050060936 0.050748538 0.055240502 0.055452321 0.059546252 0.061678722 0.061801598 0.066317942 0.067376967 0.069757731 0.072022734 0.074989771 0.076481800 0.077941773 0.079718147 0.081136588 0.083117478 0.086908099 0.093877845 0.100120901 0.104434241 0.112151917 0.113163373 0.113485150 0.117072146 0.119145148 0.122750829 0.128684663 0.133912455 0.144887220 0.145526872 0.146283899 0.153867953 0.155183780 0.161414648 0.164638870 0.180807781 0.187960792 0.190373589 0.196171465 0.204418743 0.209975792 0.214629154 0.231550716 0.252259971 0.256375591 0.267121929 0.302060073 0.344129782 0.356608101 0.413148677 0.432870811 0.499326144 0.537348481 0.543005153 0.578568796 0.587981069 0.618852134 0.647490649 0.745342475 0.750264545 0.753600187 0.760783026 0.764079804 0.781054940 0.784283575 0.786155061 0.791954189 0.795770795 0.797446144 0.809493909 0.819013295 0.826446832 0.834217741 0.840164072 0.863299247 0.878717054 0.883182409 0.888807510 0.893439334 0.898859693 0.920617513 0.929458294 0.939095005 0.970741220 1.455027297 1.566492435</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="-3.99869147" y3="-5.25958887" z3="9.21877352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.9005856" y3="-5.20693774" z3="9.85807352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.32183566" y3="-6.01409572" z3="9.65786912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.31555815" y3="-5.63164993" z3="8.22725768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.31833551" y3="-3.898615" z3="9.09939343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.42718989" y3="-3.9743382" z3="8.45435431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.97505758" y3="-3.554397" z3="10.0923977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23380638" y3="-2.8355973" z3="8.49369638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.12604043" y3="-2.69963809" z3="9.13535181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.56454791" y3="-3.17414647" z3="7.4949588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77166897" y3="-1.38382531" z3="7.28880639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.26782915" y3="0.46268756" z3="6.29940598">
                           <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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.24154927" y3="0.26575983" z3="4.26179265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39260812" y3="0.99913626" z3="3.72180496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.91448275" y3="-0.65378694" z3="3.24286745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.1384277" y3="-1.24900726" z3="2.72493651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="H" id="a23" x3="1.5472916" y3="-1.38416038" z3="3.78138892">
                           <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="a25" x3="1.14510801" y3="0.80593202" z3="1.63476383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.56496716" y3="0.66864676" z3="2.70201667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.23455774" y3="-0.60190222" z3="1.49141669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.70272982" y3="-2.28936411" z3="6.45251739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.05893066" y3="-0.18273345" z3="7.40504252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.43757074" y3="0.50159746" z3="8.17285479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.62375943" y3="-1.58184458" z3="8.40251244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.15921865" y3="0.48407094" z3="12.05503273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.23811149" y3="0.24560007" z3="12.08634739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.02538061" y3="1.49550189" z3="12.48155096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-0.64402007" y3="-0.23157158" z3="12.72321517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.6197034" y3="0.39686989" z3="10.62973822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.1292612" y3="1.14023946" z3="9.99147381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.4511912" y3="0.66180519" z3="10.60441113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.79894879" y3="-0.97926554" z3="10.00240151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.86325696" y3="-1.26189954" z3="9.94977541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.29132218" y3="-1.73991539" z3="10.63688294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.1789388" y3="-1.08827809" z3="8.61413158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.79090066" y3="-0.41308637" z3="8.28277207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.40991536" y3="-2.04660413" z3="8.08816921">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9987,-5.2596,9.2188;-4.9006,-5.2069,9.8581;-3.3218,-6.0141,9.6579;-4.3156,-5.6316,8.2273;-3.3183,-3.8986,9.0994;-2.4272,-3.9743,8.4544;-2.9751,-3.5544,10.0924;-4.2338,-2.8356,8.4937;-5.126,-2.6996,9.1354;-4.5645,-3.1741,7.495;-2.7717,-1.3838,7.2888;-1.2678,.4627,6.2994;-.4579,1.0547,6.7752;-1.8855,1.195,5.7274;-.6013,-.4806,5.2946;-1.3652,-1.0971,4.7924;.0483,-1.1819,5.8465;.2415,.2658,4.2618;1.019,.8574,4.7849;-.3926,.9991,3.7218;.9145,-.6538,3.2429;.1384,-1.249,2.7249;1.5473,-1.3842,3.7814;1.7605,.0903,2.2112;1.1451,.8059,1.6348;2.565,.6686,2.702;2.2346,-.6019,1.4914;-2.7027,-2.2894,6.4525;-2.0589,-.1827,7.405;-2.4376,.5016,8.1729;-3.6238,-1.5818,8.4025;-1.1592,.4841,12.055;-2.2381,.2456,12.0863;-1.0254,1.4955,12.4816;-.644,-.2316,12.7232;-.6197,.3969,10.6297;-1.1293,1.1402,9.9915;.4512,.6618,10.6044;-.7989,-.9793,10.0024;-1.8633,-1.2619,9.9498;-.2913,-1.7399,10.6369;-.1789,-1.0883,8.6141;.7909,-.4131,8.2828;-.4099,-2.0466,8.0882;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603500204913</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">0.000389358980 0.000092697704 0.031565417286 0.008707420848</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="126">-0.005474613 0.000039971 0.000136380 0.000208986 0.000253228 0.000291719 0.000415631 0.000606037 0.001040117 0.001110030 0.001340982 0.001517652 0.002536200 0.002935076 0.003051895 0.003223397 0.004745674 0.005054057 0.006791897 0.007175321 0.008569727 0.009969820 0.013065634 0.016524008 0.021125629 0.021536218 0.024758822 0.026374267 0.028239545 0.029210720 0.029875775 0.032005199 0.034057615 0.037648328 0.037807510 0.039161559 0.042447664 0.047606066 0.048430766 0.050061181 0.050748430 0.055240384 0.055452270 0.059546526 0.061678390 0.061802583 0.066318423 0.067376940 0.069757741 0.072022124 0.074990120 0.076481616 0.077943734 0.079718296 0.081136635 0.083117329 0.086907958 0.093877837 0.100120681 0.104434261 0.112152183 0.113163540 0.113486035 0.117072737 0.119145114 0.122751477 0.128684597 0.133912555 0.144887423 0.145527018 0.146285028 0.153868441 0.155183638 0.161414848 0.164639044 0.180807866 0.187960885 0.190375059 0.196171382 0.204424554 0.209976018 0.214645819 0.231559373 0.252280651 0.256367917 0.267123428 0.302061639 0.344130386 0.356617377 0.413148961 0.432870756 0.499327443 0.537348000 0.543006067 0.578569226 0.587981106 0.618852802 0.647492643 0.745342991 0.750264888 0.753600257 0.760783014 0.764080926 0.781055984 0.784284263 0.786154970 0.791954372 0.795770747 0.797446044 0.809493939 0.819013677 0.826447132 0.834217579 0.840167274 0.863299234 0.878721725 0.883185648 0.888808275 0.893449005 0.898864549 0.920617854 0.929458365 0.939095099 0.970742002 1.455027793 1.566493758</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="-3.99210384" y3="-5.25957142" z3="9.22739186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.89349513" y3="-5.20670243" z3="9.86714727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.31365715" y3="-6.01136442" z3="9.66838969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.30884852" y3="-5.63516949" z3="8.23731449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.31434074" y3="-3.8979209" z3="9.10341266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.42329386" y3="-3.9740988" z3="8.458472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.97138784" y3="-3.5501178" z3="10.09511679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23150927" y3="-2.8382987" z3="8.49481581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.12429421" y3="-2.70265243" z3="9.13560767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.56081292" y3="-3.1792671" z3="7.49658297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77036595" y3="-1.38650424" z3="7.28905114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        <atom elementType="C" id="a12" x3="-1.26496917" y3="0.46009184" z3="6.30176563">
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                        <atom elementType="H" id="a13" x3="-0.45047195" y3="1.04567043" z3="6.77774479">
                           <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="a15" x3="-0.60686089" y3="-0.48114223" z3="5.28964465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.3761347" y3="-1.08530399" z3="4.78030355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.03435584" y3="-1.19471777" z3="5.83566575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.2451711" y3="0.2660623" z3="4.26507264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.03029169" y3="0.84146496" z3="4.7951041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37967478" y3="1.01390781" z3="3.7337725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.90589338" y3="-0.65028506" z3="3.23518499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.12194951" y3="-1.22814824" z3="2.70892786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.52800564" y3="-1.39633818" z3="3.76508017">
                           <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="a25" x3="1.15851149" y3="0.82703911" z3="1.64618557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.57574687" y3="0.65533862" z3="2.71269089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.22765102" y3="-0.59477488" z3="1.48520793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.70209693" y3="-2.29092369" z3="6.45210989">
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                        </atom>
                        <atom elementType="C" id="a29" x3="-2.05461311" y3="-0.18672051" z3="7.40732989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.43437513" y3="0.49771865" z3="8.17447851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.62363244" y3="-1.58367202" z3="8.40152874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.17101798" y3="0.48931502" z3="12.04729562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.25510729" y3="0.26800857" z3="12.06445644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.02669578" y3="1.49859106" z3="12.47577853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-0.67558549" y3="-0.23546464" z3="12.7226301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61435522" y3="0.39473161" z3="10.6279925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.10842024" y3="1.14335112" z3="9.98199625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.46040363" y3="0.64840873" z3="10.61507939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.80083304" y3="-0.9805653" z3="10.00084887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.86658121" y3="-1.25792666" z3="9.94963813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.29655003" y3="-1.74360978" z3="10.63515953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.1827807" y3="-1.09166855" z3="8.61148499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.78919688" y3="-0.41861639" z3="8.27999088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.4124589" y3="-2.0517827" z3="8.08903902">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9921,-5.2596,9.2274;-4.8935,-5.2067,9.8671;-3.3137,-6.0114,9.6684;-4.3088,-5.6352,8.2373;-3.3143,-3.8979,9.1034;-2.4233,-3.9741,8.4585;-2.9714,-3.5501,10.0951;-4.2315,-2.8383,8.4948;-5.1243,-2.7027,9.1356;-4.5608,-3.1793,7.4966;-2.7704,-1.3865,7.2891;-1.265,.4601,6.3018;-.4505,1.0457,6.7777;-1.8815,1.1981,5.7361;-.6069,-.4811,5.2896;-1.3761,-1.0853,4.7803;.0344,-1.1947,5.8357;.2452,.2661,4.2651;1.0303,.8415,4.7951;-.3797,1.0139,3.7338;.9059,-.6503,3.2352;.1219,-1.2281,2.7089;1.528,-1.3963,3.7651;1.7632,.095,2.2137;1.1585,.827,1.6462;2.5757,.6553,2.7127;2.2277,-.5948,1.4852;-2.7021,-2.2909,6.4521;-2.0546,-.1867,7.4073;-2.4344,.4977,8.1745;-3.6236,-1.5837,8.4015;-1.171,.4893,12.0473;-2.2551,.268,12.0645;-1.0267,1.4986,12.4758;-.6756,-.2355,12.7226;-.6144,.3947,10.628;-1.1084,1.1434,9.982;.4604,.6484,10.6151;-.8008,-.9806,10.0008;-1.8666,-1.2579,9.9496;-.2966,-1.7436,10.6352;-.1828,-1.0917,8.6115;.7892,-.4186,8.28;-.4125,-2.0518,8.089;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603497884639</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">0.001246793715 0.000278081985 0.022486309800 0.008688232116</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="126">-0.005477476 -0.000112681 0.000142261 0.000209615 0.000290177 0.000305755 0.000465562 0.000685413 0.001095227 0.001164728 0.001381246 0.001520033 0.002536247 0.002935643 0.003052428 0.003222415 0.004744523 0.005053648 0.006791577 0.007174913 0.008569926 0.009970009 0.013065820 0.016524527 0.021125603 0.021536214 0.024759780 0.026374425 0.028239591 0.029210704 0.029876750 0.032006346 0.034057628 0.037648464 0.037808082 0.039161701 0.042447627 0.047606014 0.048430700 0.050061376 0.050748559 0.055241025 0.055452149 0.059548641 0.061678510 0.061803563 0.066326166 0.067377006 0.069757760 0.072021373 0.074990201 0.076482277 0.077951054 0.079718321 0.081136276 0.083116904 0.086908314 0.093877889 0.100121103 0.104434190 0.112152087 0.113163902 0.113491014 0.117075192 0.119145142 0.122751556 0.128684567 0.133912567 0.144887313 0.145528088 0.146286088 0.153871282 0.155183717 0.161414939 0.164639015 0.180808045 0.187960813 0.190404209 0.196171447 0.204495034 0.209976119 0.214645224 0.231607270 0.252323464 0.256413030 0.267134544 0.302070750 0.344131481 0.356691259 0.413149049 0.432871433 0.499327451 0.537353256 0.543008816 0.578570246 0.587981094 0.618858228 0.647493429 0.745343008 0.750269371 0.753622566 0.760783089 0.764081082 0.781055918 0.784295498 0.786154805 0.791957508 0.795770792 0.797445436 0.809497386 0.819013659 0.826447240 0.834218148 0.840182140 0.863299546 0.878802085 0.883185555 0.888809124 0.893460889 0.898867555 0.920624073 0.929458656 0.939095905 0.970744547 1.455059124 1.566495440</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="-3.98855455" y3="-5.26050275" z3="9.23259043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.89088499" y3="-5.20765771" z3="9.87115756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.30895763" y3="-6.00957532" z3="9.67656077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.3033345" y3="-5.63967343" z3="8.24316248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.3133922" y3="-3.89772368" z3="9.10586872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.42102193" y3="-3.97376851" z3="8.4625295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.97241471" y3="-3.54657485" z3="10.09712512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.2319778" y3="-2.84145746" z3="8.4934262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.12590782" y3="-2.70565131" z3="9.13257767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.55934636" y3="-3.18512429" z3="7.49540128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77056049" y3="-1.39006151" z3="7.28817324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.26203559" y3="0.45637203" z3="6.30465782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.4423739" y3="1.03509917" z3="6.78044554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.87811752" y3="1.20067086" z3="5.74655697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.61339112" y3="-0.48235034" z3="5.28416008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.38890888" y3="-1.07148816" z3="4.76589991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.01739195" y3="-1.21060572" z3="5.8236164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.25075475" y3="0.26557096" z3="4.26988311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.04399674" y3="0.8220771" z3="4.80857275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36241483" y3="1.02995379" z3="3.74765285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.89880286" y3="-0.64741343" z3="3.22877345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.10662118" y3="-1.20566193" z3="2.69295328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.50796401" y3="-1.41076881" z3="3.74986849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.77035295" y3="0.09811967" z3="2.21921025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.17849822" y3="0.84773089" z3="1.66022457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.59081667" y3="0.63874945" z3="2.72757254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.22532224" y3="-0.58920895" z3="1.48229823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.70356116" y3="-2.29265422" z3="6.44964135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.04883011" y3="-0.19307467" z3="7.41090164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.43049909" y3="0.49168009" z3="8.17691547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.62584274" y3="-1.58583661" z3="8.39833743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.16642604" y3="0.49427374" z3="12.04465049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.24523463" y3="0.26101378" z3="12.07338583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.02994" y3="1.50619833" z3="12.46839361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-0.65718822" y3="-0.22042078" z3="12.71627285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62319579" y3="0.39849411" z3="10.62186883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.1278373" y3="1.14091603" z3="9.97995418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.44792717" y3="0.65921309" z3="10.59820783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.80520017" y3="-0.97937706" z3="9.99951317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.86967932" y3="-1.26166671" z3="9.95367728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.2947421" y3="-1.73739851" z3="10.63446317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.19110853" y3="-1.09204907" z3="8.60788388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.78364596" y3="-0.42192551" z3="8.27594232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.41757647" y3="-2.0570745" z3="8.09144433">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9886,-5.2605,9.2326;-4.8909,-5.2077,9.8712;-3.309,-6.0096,9.6766;-4.3033,-5.6397,8.2432;-3.3134,-3.8977,9.1059;-2.421,-3.9738,8.4625;-2.9724,-3.5466,10.0971;-4.232,-2.8415,8.4934;-5.1259,-2.7057,9.1326;-4.5593,-3.1851,7.4954;-2.7706,-1.3901,7.2882;-1.262,.4564,6.3047;-.4424,1.0351,6.7804;-1.8781,1.2007,5.7466;-.6134,-.4824,5.2842;-1.3889,-1.0715,4.7659;.0174,-1.2106,5.8236;.2508,.2656,4.2699;1.044,.8221,4.8086;-.3624,1.03,3.7477;.8988,-.6474,3.2288;.1066,-1.2057,2.693;1.508,-1.4108,3.7499;1.7704,.0981,2.2192;1.1785,.8477,1.6602;2.5908,.6387,2.7276;2.2253,-.5892,1.4823;-2.7036,-2.2927,6.4496;-2.0488,-.1931,7.4109;-2.4305,.4917,8.1769;-3.6258,-1.5858,8.3983;-1.1664,.4943,12.0447;-2.2452,.261,12.0734;-1.0299,1.5062,12.4684;-.6572,-.2204,12.7163;-.6232,.3985,10.6219;-1.1278,1.1409,9.98;.4479,.6592,10.5982;-.8052,-.9794,9.9995;-1.8697,-1.2617,9.9537;-.2947,-1.7374,10.6345;-.1911,-1.092,8.6079;.7836,-.4219,8.2759;-.4176,-2.0571,8.0914;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603492504197</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">0.002203084067 0.000382357629 0.032402560226 0.008641694027</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="126">-0.005576822 -0.000057050 0.000194400 0.000224073 0.000298494 0.000321031 0.000462016 0.000678417 0.001089477 0.001255274 0.001434883 0.001598698 0.002536261 0.002937725 0.003052811 0.003223897 0.004744558 0.005052751 0.006791985 0.007178077 0.008570072 0.009970261 0.013066514 0.016524823 0.021127119 0.021536299 0.024760551 0.026374427 0.028240263 0.029210779 0.029876747 0.032008276 0.034058582 0.037648875 0.037810130 0.039161822 0.042447830 0.047606004 0.048430866 0.050061410 0.050748541 0.055244299 0.055452348 0.059551789 0.061677285 0.061805147 0.066339397 0.067377051 0.069757897 0.072020208 0.074990580 0.076481870 0.077980287 0.079723317 0.081136247 0.083119013 0.086907626 0.093877876 0.100121124 0.104434359 0.112152165 0.113164117 0.113499561 0.117079855 0.119145116 0.122752392 0.128685145 0.133912644 0.144887514 0.145528108 0.146289842 0.153874705 0.155183991 0.161414983 0.164639226 0.180808235 0.187962399 0.190466794 0.196174221 0.204626584 0.209981359 0.214783746 0.231626343 0.252799594 0.256397063 0.267131710 0.302082833 0.344141285 0.356811101 0.413154408 0.432871890 0.499331156 0.537400445 0.543012123 0.578570400 0.587982323 0.618861248 0.647494406 0.745343809 0.750272296 0.753639439 0.760782629 0.764082018 0.781056637 0.784297429 0.786160632 0.791958256 0.795770810 0.797465886 0.809503693 0.819014279 0.826447866 0.834218810 0.840230864 0.863299995 0.878930675 0.883205511 0.888810127 0.893558324 0.898890069 0.920642298 0.929458646 0.939097480 0.970751159 1.455061777 1.566496073</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="-3.99122407" y3="-5.26818215" z3="9.23193224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.89263187" y3="-5.21543521" z3="9.87179131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.31076959" y3="-6.01684761" z3="9.67518636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.30736533" y3="-5.64786032" z3="8.24319343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.31683429" y3="-3.90517173" z3="9.10351953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.42576891" y3="-3.98089112" z3="8.45836432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.97403525" y3="-3.55345546" z3="10.09390047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23683183" y3="-2.84927553" z3="8.49277839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.1302983" y3="-2.7148954" z3="9.13291623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.56484955" y3="-3.19242546" z3="7.49486389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77888048" y3="-1.39516216" z3="7.2859272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.27128622" y3="0.45214284" z3="6.30317175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.45446879" y3="1.03363231" z3="6.77923631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.88728917" y3="1.19402049" z3="5.74263044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.61750262" y3="-0.48515998" z3="5.28504864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.38984876" y3="-1.07375867" z3="4.76308915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.0109419" y3="-1.21220742" z3="5.82670849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.25050417" y3="0.26487904" z3="4.27604216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.04264734" y3="0.81683126" z3="4.81939295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35931558" y3="1.03252454" z3="3.75637104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.89994492" y3="-0.64255713" z3="3.23160008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.10883451" y3="-1.19353273" z3="2.68795528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.50338958" y3="-1.41146831" z3="3.74977939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.77907703" y3="0.10719707" z3="2.23193649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.19326413" y3="0.86352399" z3="1.67673769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.59896239" y3="0.6399617" z3="2.74830152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.23452465" y3="-0.57534844" z3="1.49129829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.71287503" y3="-2.29685433" z3="6.44617587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.05947047" y3="-0.19732487" z3="7.40818425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.43966094" y3="0.48606926" z3="8.17616588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.63164816" y3="-1.59335051" z3="8.39817955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.14823828" y3="0.5116229" z3="12.03848437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.23147466" y3="0.29068519" z3="12.07415599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.99753744" y3="1.5248422" z3="12.45585358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-0.64290669" y3="-0.2072787" z3="12.71200578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.6131492" y3="0.40450433" z3="10.61263387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.11631543" y3="1.14782238" z3="9.96826366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.46076361" y3="0.65775676" z3="10.58161287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.80732066" y3="-0.97635975" z3="9.99952187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.87414651" y3="-1.25228345" z3="9.95727755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.30035491" y3="-1.73452666" z3="10.63810574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.1960794" y3="-1.10167889" z3="8.60783244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.78017282" y3="-0.43820536" z3="8.26847684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.43101047" y3="-2.06713159" z3="8.0957697">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9912,-5.2682,9.2319;-4.8926,-5.2154,9.8718;-3.3108,-6.0168,9.6752;-4.3074,-5.6479,8.2432;-3.3168,-3.9052,9.1035;-2.4258,-3.9809,8.4584;-2.974,-3.5535,10.0939;-4.2368,-2.8493,8.4928;-5.1303,-2.7149,9.1329;-4.5648,-3.1924,7.4949;-2.7789,-1.3952,7.2859;-1.2713,.4521,6.3032;-.4545,1.0336,6.7792;-1.8873,1.194,5.7426;-.6175,-.4852,5.285;-1.3898,-1.0738,4.7631;.0109,-1.2122,5.8267;.2505,.2649,4.276;1.0426,.8168,4.8194;-.3593,1.0325,3.7564;.8999,-.6426,3.2316;.1088,-1.1935,2.688;1.5034,-1.4115,3.7498;1.7791,.1072,2.2319;1.1933,.8635,1.6767;2.599,.64,2.7483;2.2345,-.5753,1.4913;-2.7129,-2.2969,6.4462;-2.0595,-.1973,7.4082;-2.4397,.4861,8.1762;-3.6316,-1.5934,8.3982;-1.1482,.5116,12.0385;-2.2315,.2907,12.0742;-.9975,1.5248,12.4559;-.6429,-.2073,12.712;-.6131,.4045,10.6126;-1.1163,1.1478,9.9683;.4608,.6578,10.5816;-.8073,-.9764,9.9995;-1.8741,-1.2523,9.9573;-.3004,-1.7345,10.6381;-.1961,-1.1017,8.6078;.7802,-.4382,8.2685;-.431,-2.0671,8.0958;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603497160150</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">0.000736333560 0.000173617555 0.025635411138 0.008694085274</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="126">-0.005565857 -0.000004631 0.000164588 0.000215374 0.000298264 0.000346629 0.000461657 0.000691522 0.001115700 0.001285365 0.001446249 0.001637657 0.002536514 0.002936852 0.003061817 0.003239061 0.004747960 0.005054991 0.006791887 0.007179818 0.008570683 0.009970261 0.013066844 0.016524947 0.021127262 0.021536562 0.024760418 0.026374435 0.028240268 0.029210774 0.029877257 0.032008212 0.034058356 0.037650003 0.037812172 0.039161959 0.042447884 0.047606284 0.048431109 0.050063238 0.050748562 0.055244262 0.055454722 0.059551343 0.061678051 0.061804767 0.066337472 0.067377098 0.069757875 0.072021319 0.074990659 0.076482540 0.077998152 0.079723342 0.081136596 0.083126455 0.086909735 0.093877901 0.100122355 0.104435004 0.112152395 0.113164175 0.113499237 0.117079400 0.119145225 0.122753501 0.128687190 0.133914164 0.144888796 0.145534331 0.146289726 0.153879691 0.155183990 0.161415480 0.164640531 0.180812149 0.187963438 0.190482249 0.196186399 0.204671800 0.209986507 0.214849642 0.231610922 0.252954449 0.256400945 0.267149499 0.302084100 0.344144403 0.356829043 0.413155113 0.432872044 0.499332835 0.537471867 0.543011989 0.578570469 0.587982405 0.618864431 0.647494918 0.745344392 0.750272419 0.753641057 0.760797401 0.764082815 0.781061085 0.784304286 0.786160569 0.791967672 0.795773170 0.797544072 0.809515519 0.819014599 0.826448369 0.834240374 0.840251197 0.863300527 0.878974263 0.883205616 0.888810093 0.893557532 0.898889711 0.920642407 0.929458623 0.939098272 0.970756004 1.455073976 1.566496587</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.99275914" y3="-5.26326841" z3="9.22695749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.89406428" y3="-5.21064129" z3="9.86696443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.3136348" y3="-6.01433458" z3="9.66816211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.30954889" y3="-5.63969664" z3="8.23718593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.31592278" y3="-3.90117068" z3="9.10212603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.42492154" y3="-3.97697672" z3="8.45694164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.97278979" y3="-3.55261744" z3="10.09351533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23406839" y3="-2.84236477" z3="8.49358903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.12685342" y3="-2.70718911" z3="9.13449414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.56336281" y3="-3.18352834" z3="7.49540334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77388542" y3="-1.38963162" z3="7.287998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.26734814" y3="0.45707671" z3="6.30278832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.45174251" y3="1.04105088" z3="6.77847889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.88416234" y3="1.19657077" z3="5.7396252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.61137602" y3="-0.48259837" z3="5.28801447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.38208336" y3="-1.08044867" z3="4.7739794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.02476888" y3="-1.20159755" z3="5.83205657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.24692161" y3="0.2653318" z3="4.26935954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.03400379" y3="0.83236628" z3="4.80441374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37211309" y3="1.01994597" z3="3.74171091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.90451635" y3="-0.64797311" z3="3.23508154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.11873823" y3="-1.21670889" z3="2.70275919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.51981298" y3="-1.40141861" z3="3.76141758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.76988546" y3="0.09828356" z3="2.22138513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.17201964" y3="0.83788858" z3="1.65730678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.58401247" y3="0.64962306" z3="2.7264758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.23218883" y3="-0.58905487" z3="1.48949608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.70718186" y3="-2.29235521" z3="6.44927119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.05547883" y3="-0.19118827" z3="7.40866925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.43561481" y3="0.49291955" z3="8.17598884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.6268057" y3="-1.58734094" z3="8.4002484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.15842883" y3="0.49775553" z3="12.04540726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.23952894" y3="0.26917876" z3="12.07559395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.01653047" y3="1.50963044" z3="12.46816045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-0.65101" y3="-0.21985959" z3="12.71751401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61707401" y3="0.40007544" z3="10.62136427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.12079694" y3="1.14390035" z3="9.97878691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.45554964" y3="0.65809803" z3="10.59625673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.80347348" y3="-0.9780296" z3="10.00043908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.86886137" y3="-1.25763765" z3="9.95394976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.29542272" y3="-1.73729604" z3="10.63626055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.18903321" y3="-1.09389878" z3="8.60961764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.78468248" y3="-0.42443772" z3="8.2751568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.41958424" y3="-2.05704488" z3="8.09200113">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9928,-5.2633,9.227;-4.8941,-5.2106,9.867;-3.3136,-6.0143,9.6682;-4.3095,-5.6397,8.2372;-3.3159,-3.9012,9.1021;-2.4249,-3.977,8.4569;-2.9728,-3.5526,10.0935;-4.2341,-2.8424,8.4936;-5.1269,-2.7072,9.1345;-4.5634,-3.1835,7.4954;-2.7739,-1.3896,7.288;-1.2673,.4571,6.3028;-.4517,1.0411,6.7785;-1.8842,1.1966,5.7396;-.6114,-.4826,5.288;-1.3821,-1.0804,4.774;.0248,-1.2016,5.8321;.2469,.2653,4.2694;1.034,.8324,4.8044;-.3721,1.0199,3.7417;.9045,-.648,3.2351;.1187,-1.2167,2.7028;1.5198,-1.4014,3.7614;1.7699,.0983,2.2214;1.172,.8379,1.6573;2.584,.6496,2.7265;2.2322,-.5891,1.4895;-2.7072,-2.2924,6.4493;-2.0555,-.1912,7.4087;-2.4356,.4929,8.176;-3.6268,-1.5873,8.4002;-1.1584,.4978,12.0454;-2.2395,.2692,12.0756;-1.0165,1.5096,12.4682;-.651,-.2199,12.7175;-.6171,.4001,10.6214;-1.1208,1.1439,9.9788;.4555,.6581,10.5963;-.8035,-.978,10.0004;-1.8689,-1.2576,9.9539;-.2954,-1.7373,10.6363;-.189,-1.0939,8.6096;.7847,-.4244,8.2752;-.4196,-2.057,8.092;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603502149068</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">0.000167106188 0.000037926969 0.018521700612 0.005299798988</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002692898486 0.001795265657</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.005564852 0.000044437 0.000087857 0.000253490 0.000297011 0.000416074 0.000449526 0.000676747 0.001117534 0.001289776 0.001457574 0.001634943 0.002536381 0.002938753 0.003064301 0.003238553 0.004748545 0.005054889 0.006791932 0.007180670 0.008570399 0.009970205 0.013066978 0.016524632 0.021128343 0.021536863 0.024760216 0.026374363 0.028240248 0.029210810 0.029876788 0.032007538 0.034058601 0.037650317 0.037813082 0.039162029 0.042448158 0.047606283 0.048430980 0.050063133 0.050748672 0.055244034 0.055455442 0.059551413 0.061679924 0.061804847 0.066335672 0.067377065 0.069757809 0.072022802 0.074990660 0.076484413 0.078002609 0.079733120 0.081136541 0.083125161 0.086908935 0.093877919 0.100122040 0.104435032 0.112152977 0.113164294 0.113498808 0.117078711 0.119145352 0.122753671 0.128687765 0.133914487 0.144889606 0.145534307 0.146289358 0.153881217 0.155184230 0.161415079 0.164640646 0.180814778 0.187965539 0.190491550 0.196204491 0.204697631 0.209997132 0.214852891 0.231753252 0.252975108 0.256457141 0.267194673 0.302085825 0.344145168 0.356843369 0.413165251 0.432872123 0.499333284 0.537495708 0.543014165 0.578571039 0.587985313 0.618864050 0.647495123 0.745344462 0.750272467 0.753641746 0.760798927 0.764083707 0.781062104 0.784304141 0.786165714 0.791996132 0.795774330 0.797554799 0.809519763 0.819014868 0.826448433 0.834243393 0.840265951 0.863300962 0.879004031 0.883207194 0.888810495 0.893572635 0.898894143 0.920647077 0.929461157 0.939099361 0.970759874 1.455078540 1.566499162</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.99592705" y3="-5.26618378" z3="9.21380668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.89613557" y3="-5.21491516" z3="9.85549652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.31807349" y3="-6.02147044" z3="9.64964041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.3151716" y3="-5.63620909" z3="8.22242429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.31580255" y3="-3.90515242" z3="9.09531299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.42623463" y3="-3.97980027" z3="8.44808248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.9701457" y3="-3.56270692" z3="10.08794699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23249717" y3="-2.8410992" z3="8.49391835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.12312587" y3="-2.70623642" z3="9.13786295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.56547131" y3="-3.17726153" z3="7.49529724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77108361" y3="-1.38791919" z3="7.29078005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.26662181" y3="0.45877405" z3="6.30356783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.45246496" y3="1.04566481" z3="6.77817039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.88489666" y3="1.19540614" z3="5.73822431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.60853448" y3="-0.48239764" z3="5.29144499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.37794311" y3="-1.08560252" z3="4.78162676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.03147327" y3="-1.19669829" z3="5.83739935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.2450852" y3="0.26394066" z3="4.26766561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.03132955" y3="0.83684561" z3="4.79832785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37789331" y3="1.01366932" z3="3.73711054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.90381272" y3="-0.65300414" z3="3.23697633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.11846688" y3="-1.22731699" z3="2.70916033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.52273165" y3="-1.40199322" z3="3.76632611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.76483565" y3="0.09064047" z3="2.21744369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.16356263" y3="0.82634588" z3="1.65094749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.57932016" y3="0.6466208" z3="2.71794096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.226907" y3="-0.59965251" z3="1.48786386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.70496956" y3="-2.29014601" z3="6.45133717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.0537427" y3="-0.18875261" z3="7.41068484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.43412431" y3="0.49561221" z3="8.17759833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.62240067" y3="-1.58722106" z3="8.40395416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.1586106" y3="0.4986055" z3="12.0519744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.23925417" y3="0.2665268" z3="12.08324332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.01919235" y3="1.51037539" z3="12.47601142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-0.64796775" y3="-0.21850993" z3="12.72259457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61870706" y3="0.40491483" z3="10.6268664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.12606813" y3="1.14772709" z3="9.98581145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.45304872" y3="0.66708411" z3="10.60083679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.80057108" y3="-0.9731035" z3="10.00434168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.86502133" y3="-1.25621564" z3="9.95684743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.29047712" y3="-1.73126701" z3="10.63982633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.18468323" y3="-1.08609468" z3="8.61389098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.7866945" y3="-0.41293905" z3="8.28025513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.41181676" y3="-2.04949714" z3="8.09553312">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9959,-5.2662,9.2138;-4.8961,-5.2149,9.8555;-3.3181,-6.0215,9.6496;-4.3152,-5.6362,8.2224;-3.3158,-3.9052,9.0953;-2.4262,-3.9798,8.4481;-2.9701,-3.5627,10.0879;-4.2325,-2.8411,8.4939;-5.1231,-2.7062,9.1379;-4.5655,-3.1773,7.4953;-2.7711,-1.3879,7.2908;-1.2666,.4588,6.3036;-.4525,1.0457,6.7782;-1.8849,1.1954,5.7382;-.6085,-.4824,5.2914;-1.3779,-1.0856,4.7816;.0315,-1.1967,5.8374;.2451,.2639,4.2677;1.0313,.8368,4.7983;-.3779,1.0137,3.7371;.9038,-.653,3.237;.1185,-1.2273,2.7092;1.5227,-1.402,3.7663;1.7648,.0906,2.2174;1.1636,.8263,1.6509;2.5793,.6466,2.7179;2.2269,-.5997,1.4879;-2.705,-2.2901,6.4513;-2.0537,-.1888,7.4107;-2.4341,.4956,8.1776;-3.6224,-1.5872,8.404;-1.1586,.4986,12.052;-2.2393,.2665,12.0832;-1.0192,1.5104,12.476;-.648,-.2185,12.7226;-.6187,.4049,10.6269;-1.1261,1.1477,9.9858;.453,.6671,10.6008;-.8006,-.9731,10.0043;-1.865,-1.2562,9.9568;-.2905,-1.7313,10.6398;-.1847,-1.0861,8.6139;.7867,-.4129,8.2803;-.4118,-2.0495,8.0955;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603501301473</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">0.000544496626 0.000102384631 0.010609099276 0.003777920784</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="126">-0.005467086 0.000027061 0.000137422 0.000189759 0.000296074 0.000393407 0.000470260 0.000684962 0.001110727 0.001301315 0.001427699 0.001630054 0.002536408 0.002939093 0.003062881 0.003237692 0.004739882 0.005054306 0.006790790 0.007179302 0.008570352 0.009970094 0.013067106 0.016524628 0.021126904 0.021536401 0.024760204 0.026374350 0.028240347 0.029210704 0.029876528 0.032004984 0.034057077 0.037650164 0.037812890 0.039162114 0.042448239 0.047606111 0.048431353 0.050063253 0.050748757 0.055244345 0.055455287 0.059551774 0.061679748 0.061806344 0.066338065 0.067377404 0.069757861 0.072023050 0.074990987 0.076485949 0.078005400 0.079728238 0.081135963 0.083125502 0.086904161 0.093877905 0.100121069 0.104434579 0.112152591 0.113164611 0.113500176 0.117079767 0.119145300 0.122753362 0.128687873 0.133914078 0.144887935 0.145534372 0.146289862 0.153881564 0.155185146 0.161414892 0.164640669 0.180812158 0.187962875 0.190501924 0.196198417 0.204716329 0.209995516 0.214851252 0.231687867 0.252987079 0.256460363 0.267185290 0.302088668 0.344146449 0.356871463 0.413161153 0.432872738 0.499332699 0.537500417 0.543015198 0.578572997 0.587982732 0.618864992 0.647494444 0.745344483 0.750272165 0.753646954 0.760799362 0.764083012 0.781061929 0.784306400 0.786163012 0.791992109 0.795774503 0.797555545 0.809522039 0.819014884 0.826448394 0.834243493 0.840273897 0.863300322 0.879020953 0.883204435 0.888810295 0.893548580 0.898887129 0.920650217 0.929459690 0.939098123 0.970759355 1.455073177 1.566496840</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.99291564" y3="-5.26484225" z3="9.22118874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.89387539" y3="-5.21308438" z3="9.86176066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.31411171" y3="-6.01745084" z3="9.66024951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.31045982" y3="-5.63869887" z3="8.23067003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.31511834" y3="-3.90296472" z3="9.09916209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.42461296" y3="-3.97802775" z3="8.45323574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.97110656" y3="-3.55689892" z3="10.09113157">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23293692" y3="-2.84220133" z3="8.49355379">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-5.12483108" y3="-2.70724463" z3="9.13571962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.56372969" y3="-3.18136538" z3="7.49517284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77212983" y3="-1.3892476" z3="7.28936206">
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                        </atom>
                        <atom elementType="C" id="a12" x3="-1.26574815" y3="0.45735659" z3="6.30415791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.44942399" y3="1.04069733" z3="6.77947849">
                           <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="a15" x3="-0.61129118" y3="-0.48259895" z3="5.28862523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.38295158" y3="-1.0796242" z3="4.77493805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.02440507" y3="-1.20262866" z3="5.83194937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.24705827" y3="0.26449653" z3="4.26941859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.03536189" y3="0.83060787" z3="4.80388472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37155832" y3="1.01993382" z3="3.74222321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.90251726" y3="-0.64993813" z3="3.23462634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.11542819" y3="-1.21802802" z3="2.70330874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.51758427" y3="-1.40401398" z3="3.76056096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.76754597" y3="0.09497165" z3="2.21966977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.16985068" y3="0.83511409" z3="1.65591708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.58296858" y3="0.64560653" z3="2.72367051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.22817308" y3="-0.59332808" z3="1.48751861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.7058775" y3="-2.29139023" z3="6.44999075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.05324644" y3="-0.19097146" z3="7.4105065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.43374684" y3="0.49327425" z3="8.17750106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.62470675" y3="-1.5875061" z3="8.40159508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.15982762" y3="0.49961045" z3="12.04768925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.24086352" y3="0.27010318" z3="12.07769674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.01878014" y3="1.51153066" z3="12.47066158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-0.65187397" y3="-0.21770846" z3="12.71985569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61816728" y3="0.40267994" z3="10.62355619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.12267156" y3="1.14603682" z3="9.98094236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.45425434" y3="0.6619729" z3="10.59861008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.80285959" y3="-0.97560639" z3="10.00250196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.86790509" y3="-1.25665964" z3="9.95606187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.29379162" y3="-1.73411709" z3="10.63842557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.18812744" y3="-1.09073421" z3="8.61161814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.78517499" y3="-0.42028032" z3="8.2775899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.41671517" y3="-2.05475889" z3="8.09469545">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9929,-5.2648,9.2212;-4.8939,-5.2131,9.8618;-3.3141,-6.0175,9.6602;-4.3105,-5.6387,8.2307;-3.3151,-3.903,9.0992;-2.4246,-3.978,8.4532;-2.9711,-3.5569,10.0911;-4.2329,-2.8422,8.4936;-5.1248,-2.7072,9.1357;-4.5637,-3.1814,7.4952;-2.7721,-1.3892,7.2894;-1.2657,.4574,6.3042;-.4494,1.0407,6.7795;-1.8827,1.1973,5.7417;-.6113,-.4826,5.2886;-1.383,-1.0796,4.7749;.0244,-1.2026,5.8319;.2471,.2645,4.2694;1.0354,.8306,4.8039;-.3716,1.0199,3.7422;.9025,-.6499,3.2346;.1154,-1.218,2.7033;1.5176,-1.404,3.7606;1.7675,.095,2.2197;1.1699,.8351,1.6559;2.583,.6456,2.7237;2.2282,-.5933,1.4875;-2.7059,-2.2914,6.45;-2.0532,-.191,7.4105;-2.4337,.4933,8.1775;-3.6247,-1.5875,8.4016;-1.1598,.4996,12.0477;-2.2409,.2701,12.0777;-1.0188,1.5115,12.4707;-.6519,-.2177,12.7199;-.6182,.4027,10.6236;-1.1227,1.146,9.9809;.4543,.662,10.5986;-.8029,-.9756,10.0025;-1.8679,-1.2567,9.9561;-.2938,-1.7341,10.6384;-.1881,-1.0907,8.6116;.7852,-.4203,8.2776;-.4167,-2.0548,8.0947;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603502464395</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">0.000090692258 0.000013932025 0.016999434329 0.005573231275</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004961834786 0.003307889857</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.005527366 -0.000000257 0.000165611 0.000236044 0.000300079 0.000398311 0.000455572 0.000679284 0.001116301 0.001311981 0.001425769 0.001650543 0.002536674 0.002941160 0.003063707 0.003235339 0.004740370 0.005054892 0.006791216 0.007180486 0.008570576 0.009970219 0.013067186 0.016524696 0.021127956 0.021536587 0.024760803 0.026374360 0.028240631 0.029210805 0.029876917 0.032006569 0.034058325 0.037650113 0.037813397 0.039162068 0.042448554 0.047606206 0.048431442 0.050063075 0.050748777 0.055244920 0.055455509 0.059552251 0.061680264 0.061806693 0.066340041 0.067377170 0.069758379 0.072022376 0.074991539 0.076488321 0.078007662 0.079738004 0.081135899 0.083125476 0.086904621 0.093877928 0.100121158 0.104434669 0.112153632 0.113164625 0.113501377 0.117080649 0.119145315 0.122753436 0.128688172 0.133914411 0.144888448 0.145534371 0.146290567 0.153881939 0.155184978 0.161414865 0.164641472 0.180813087 0.187965452 0.190510254 0.196218228 0.204732575 0.210014091 0.214882804 0.231813434 0.253079353 0.256492718 0.267212605 0.302090856 0.344157977 0.356893361 0.413174106 0.432873030 0.499333801 0.537502435 0.543023103 0.578575465 0.587984809 0.618865830 0.647494671 0.745344468 0.750273649 0.753654545 0.760799572 0.764083064 0.781061924 0.784309640 0.786171313 0.792017127 0.795775014 0.797558572 0.809522973 0.819015113 0.826448550 0.834247681 0.840278247 0.863300692 0.879031439 0.883212021 0.888811419 0.893601244 0.898899561 0.920651721 0.929460514 0.939098843 0.970768576 1.455080433 1.566498144</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.99359744" y3="-5.2606203" z3="9.22043538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.89633579" y3="-5.20879943" z3="9.85853926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.31599669" y3="-6.01326698" z3="9.6613447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.3084472" y3="-5.63445095" z3="8.22901228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.31540876" y3="-3.89876163" z3="9.10028224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.42338447" y3="-3.97380231" z3="8.45641353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.97371089" y3="-3.5529191" z3="10.09316846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23170779" y3="-2.83782045" z3="8.49259001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.12458219" y3="-2.70199239" z3="9.13325188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.56109838" y3="-3.17748774" z3="7.49388394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.76839328" y3="-1.38650095" z3="7.28942162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.26063402" y3="0.45888072" z3="6.3041054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.44553183" y3="1.04384193" z3="6.77968023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.87727618" y3="1.19741865" z3="5.73927676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.60391212" y3="-0.48235874" z3="5.29119484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.37386271" y3="-1.08631219" z3="4.78325032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.03766711" y3="-1.19577211" z3="5.8363498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.24668032" y3="0.26420661" z3="4.26517303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.03282411" y3="0.8389606" z3="4.79352251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37857192" y3="1.0121882" z3="3.7353699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.90487236" y3="-0.65209878" z3="3.23378476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.11997508" y3="-1.22974452" z3="2.70975894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.52790177" y3="-1.39779567" z3="3.76205311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.75971975" y3="0.09240926" z3="2.21006484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.15374704" y3="0.82343035" z3="1.6435512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.57254087" y3="0.65326543" z3="2.70667107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.22294306" y3="-0.59728538" z3="1.48093225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.70111546" y3="-2.28983254" z3="6.45122251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.05001942" y3="-0.18823749" z3="7.40997259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.43031623" y3="0.49649985" z3="8.17662499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.62267587" y3="-1.58353074" z3="8.40079531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.16724627" y3="0.49119506" z3="12.05236538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.24752733" y3="0.25830506" z3="12.07924414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.03039952" y3="1.50249242" z3="12.47815137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-0.65871093" y3="-0.2261697" z3="12.72388491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62198243" y3="0.39929021" z3="10.629338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.12681821" y3="1.14303235" z3="9.98754149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.44981531" y3="0.66113854" z3="10.60757446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.80224651" y3="-0.97781804" z3="10.00439932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.86676952" y3="-1.26024639" z3="9.95405275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.2939666" y3="-1.73718928" z3="10.64000073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.18330412" y3="-1.08898534" z3="8.61515281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.78918803" y3="-0.41609279" z3="8.28450064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.41068652" y3="-2.05127601" z3="8.0944692">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9936,-5.2606,9.2204;-4.8963,-5.2088,9.8585;-3.316,-6.0133,9.6613;-4.3084,-5.6345,8.229;-3.3154,-3.8988,9.1003;-2.4234,-3.9738,8.4564;-2.9737,-3.5529,10.0932;-4.2317,-2.8378,8.4926;-5.1246,-2.702,9.1333;-4.5611,-3.1775,7.4939;-2.7684,-1.3865,7.2894;-1.2606,.4589,6.3041;-.4455,1.0438,6.7797;-1.8773,1.1974,5.7393;-.6039,-.4824,5.2912;-1.3739,-1.0863,4.7833;.0377,-1.1958,5.8363;.2467,.2642,4.2652;1.0328,.839,4.7935;-.3786,1.0122,3.7354;.9049,-.6521,3.2338;.12,-1.2297,2.7098;1.5279,-1.3978,3.7621;1.7597,.0924,2.2101;1.1537,.8234,1.6436;2.5725,.6533,2.7067;2.2229,-.5973,1.4809;-2.7011,-2.2898,6.4512;-2.05,-.1882,7.41;-2.4303,.4965,8.1766;-3.6227,-1.5835,8.4008;-1.1672,.4912,12.0524;-2.2475,.2583,12.0792;-1.0304,1.5025,12.4782;-.6587,-.2262,12.7239;-.622,.3993,10.6293;-1.1268,1.143,9.9875;.4498,.6611,10.6076;-.8022,-.9778,10.0044;-1.8668,-1.2602,9.9541;-.294,-1.7372,10.64;-.1833,-1.089,8.6152;.7892,-.4161,8.2845;-.4107,-2.0513,8.0945;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603501923549</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">0.000207295663 0.000047334927 0.015889277205 0.004587848257</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002170812423 0.001447208282</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.005427913 0.000056538 0.000077823 0.000176106 0.000288932 0.000393605 0.000444132 0.000654435 0.001135978 0.001298872 0.001436443 0.001648152 0.002537580 0.002941466 0.003065015 0.003234672 0.004736496 0.005058425 0.006790441 0.007179110 0.008572373 0.009970528 0.013067001 0.016524500 0.021127279 0.021536900 0.024760853 0.026374418 0.028240683 0.029210611 0.029878476 0.032006762 0.034057024 0.037650746 0.037813048 0.039162154 0.042448747 0.047606111 0.048431615 0.050062815 0.050748919 0.055244885 0.055455297 0.059552004 0.061685008 0.061807089 0.066344847 0.067377031 0.069759246 0.072022459 0.074991501 0.076493136 0.078014905 0.079741588 0.081135751 0.083131090 0.086905069 0.093878050 0.100120698 0.104435244 0.112155090 0.113165042 0.113503188 0.117083820 0.119145404 0.122753473 0.128688252 0.133914119 0.144888401 0.145537944 0.146292349 0.153881407 0.155185235 0.161414841 0.164645836 0.180812808 0.187965285 0.190548087 0.196222551 0.204801212 0.210030664 0.214884874 0.231908581 0.253059239 0.256556083 0.267232712 0.302099172 0.344172192 0.356988759 0.413175515 0.432873313 0.499335562 0.537504049 0.543047532 0.578587513 0.587985700 0.618870597 0.647498920 0.745345311 0.750276293 0.753661425 0.760800209 0.764083321 0.781062425 0.784313806 0.786174375 0.792033651 0.795775680 0.797558919 0.809523245 0.819016955 0.826448716 0.834250561 0.840300619 0.863300612 0.879051763 0.883216966 0.888811950 0.893615156 0.898899404 0.920658605 0.929460492 0.939100037 0.970817964 1.455100463 1.566498872</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.99351734" y3="-5.26298912" z3="9.22335046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.89387933" y3="-5.21063878" z3="9.8646941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.31459099" y3="-6.01563647" z3="9.66216537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.31207064" y3="-5.63717402" z3="8.23328806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.31539165" y3="-3.90138394" z3="9.10012906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.42533552" y3="-3.97701738" z3="8.45366579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.97066065" y3="-3.55496176" z3="10.09171844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23327739" y3="-2.84064359" z3="8.49455193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.12492448" y3="-2.70546105" z3="9.13702222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.56447081" y3="-3.18008215" z3="7.49639987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77311819" y3="-1.38788762" z3="7.28906048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.26779715" y3="0.45858266" z3="6.30214787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.45320764" y3="1.04454476" z3="6.77701774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.88568643" y3="1.19611175" z3="5.73767934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.61032158" y3="-0.48190914" z3="5.28908561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.37999026" y3="-1.08304487" z3="4.77747968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.0281069" y3="-1.19779221" z3="5.83441296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.24526229" y3="0.26506843" z3="4.26754745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.030693" y3="0.83658791" z3="4.80021406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37626003" y3="1.01569599" z3="3.73721516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.90541983" y3="-0.65026384" z3="3.23664458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.12120283" y3="-1.22342011" z3="2.70673574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.5230196" y3="-1.39983958" z3="3.76584115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.76841961" y3="0.09445988" z3="2.21981706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.16837856" y3="0.830216" z3="1.65296274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.58118529" y3="0.65000853" z3="2.72256035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.23243743" y3="-0.59452209" z3="1.49052095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.70698746" y3="-2.29049962" z3="6.4501234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.05498321" y3="-0.18922973" z3="7.40899975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.43476204" y3="0.49508987" z3="8.17629928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.62500878" y3="-1.58604334" z3="8.40199932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.1599486" y3="0.49449477" z3="12.04814627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.24080961" y3="0.26420979" z3="12.07730679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.01969014" y3="1.50577577" z3="12.4728739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-0.65180182" y3="-0.22359436" z3="12.71928067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61772982" y3="0.40024822" z3="10.62409584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.12232915" y3="1.14436399" z3="9.98252132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.45455882" y3="0.66006296" z3="10.600028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.8018135" y3="-0.97703599" z3="10.00071471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.86674177" y3="-1.25820414" z3="9.95348082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.29278809" y3="-1.73653515" z3="10.63541568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.18694193" y3="-1.08979272" z3="8.60987097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.7854075" y3="-0.41790914" z3="8.27636311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.41561745" y3="-2.05262205" z3="8.09092482">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9935,-5.263,9.2234;-4.8939,-5.2106,9.8647;-3.3146,-6.0156,9.6622;-4.3121,-5.6372,8.2333;-3.3154,-3.9014,9.1001;-2.4253,-3.977,8.4537;-2.9707,-3.555,10.0917;-4.2333,-2.8406,8.4946;-5.1249,-2.7055,9.137;-4.5645,-3.1801,7.4964;-2.7731,-1.3879,7.2891;-1.2678,.4586,6.3021;-.4532,1.0445,6.777;-1.8857,1.1961,5.7377;-.6103,-.4819,5.2891;-1.38,-1.083,4.7775;.0281,-1.1978,5.8344;.2453,.2651,4.2675;1.0307,.8366,4.8002;-.3763,1.0157,3.7372;.9054,-.6503,3.2366;.1212,-1.2234,2.7067;1.523,-1.3998,3.7658;1.7684,.0945,2.2198;1.1684,.8302,1.653;2.5812,.65,2.7226;2.2324,-.5945,1.4905;-2.707,-2.2905,6.4501;-2.055,-.1892,7.409;-2.4348,.4951,8.1763;-3.625,-1.586,8.402;-1.1599,.4945,12.0481;-2.2408,.2642,12.0773;-1.0197,1.5058,12.4729;-.6518,-.2236,12.7193;-.6177,.4002,10.6241;-1.1223,1.1444,9.9825;.4546,.6601,10.6;-.8018,-.977,10.0007;-1.8667,-1.2582,9.9535;-.2928,-1.7365,10.6354;-.1869,-1.0898,8.6099;.7854,-.4179,8.2764;-.4156,-2.0526,8.0909;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603502306384</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">0.000211152276 0.000032638953 0.004682593375 0.001665710839</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002131163390 0.001420775593</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.005440363 0.000064671 0.000123008 0.000206171 0.000323524 0.000409226 0.000458096 0.000667103 0.001145382 0.001310034 0.001463239 0.001626880 0.002537202 0.002944529 0.003069693 0.003237365 0.004736916 0.005058826 0.006791090 0.007180831 0.008572366 0.009971448 0.013067007 0.016524533 0.021129721 0.021537022 0.024760871 0.026374428 0.028240637 0.029210748 0.029877949 0.032007347 0.034058024 0.037651753 0.037813358 0.039162463 0.042449724 0.047606157 0.048431467 0.050063071 0.050749168 0.055245574 0.055456204 0.059552988 0.061684277 0.061807825 0.066346482 0.067376923 0.069759380 0.072024033 0.074991845 0.076493584 0.078017783 0.079762574 0.081135728 0.083134586 0.086904334 0.093878037 0.100120772 0.104435606 0.112155187 0.113165229 0.113504351 0.117084672 0.119145628 0.122753993 0.128689574 0.133915346 0.144890026 0.145538818 0.146292624 0.153882937 0.155185024 0.161414901 0.164646958 0.180813058 0.187967417 0.190552137 0.196235525 0.204815824 0.210040477 0.214911802 0.232281310 0.253141094 0.256628099 0.267270363 0.302099786 0.344178163 0.356996152 0.413197625 0.432874572 0.499337670 0.537508881 0.543056370 0.578588589 0.587996109 0.618870785 0.647499675 0.745345369 0.750279155 0.753666913 0.760802905 0.764083524 0.781062854 0.784314411 0.786185841 0.792071372 0.795776979 0.797559356 0.809524240 0.819018444 0.826449802 0.834266563 0.840303546 0.863301142 0.879079739 0.883231419 0.888814669 0.893677866 0.898929341 0.920660372 0.929463647 0.939107106 0.970884147 1.455133067 1.566517274</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="-3.99383459" y3="-5.26362963" z3="9.22258243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.89509924" y3="-5.2112259" z3="9.86266044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.31549827" y3="-6.01621109" z3="9.66242324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.31099108" y3="-5.63792966" z3="8.23210089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.31557262" y3="-3.90202458" z3="9.10017681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.42476485" y3="-3.97766658" z3="8.45474051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.97198378" y3="-3.55557306" z3="10.09216747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23277838" y3="-2.84130389" z3="8.49354616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.12503078" y3="-2.70587629" z3="9.13512642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.56304952" y3="-3.18084765" z3="7.49510857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77135368" y3="-1.38894749" z3="7.28927762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.26548454" y3="0.4576923" z3="6.30334185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.44991991" y3="1.04216279" z3="6.7784555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.88289083" y3="1.19657541" z3="5.74006787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.60980253" y3="-0.48243977" z3="5.28879469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.38062938" y3="-1.08141779" z3="4.77628219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.02732915" y3="-1.20055412" z3="5.83284197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.2468551" y3="0.26466633" z3="4.26820524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.03436242" y3="0.83290205" z3="4.80149384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37324815" y3="1.01823737" z3="3.74020083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.90345364" y3="-0.6500781" z3="3.23443812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.11709441" y3="-1.22019447" z3="2.70426843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.51997331" y3="-1.40238947" z3="3.76115856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.76682542" y3="0.09482647" z3="2.21806366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.16773011" y3="0.83336192" z3="1.6536804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.58171945" y3="0.64731377" z3="2.72090565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.22808237" y3="-0.59373644" z3="1.48655771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.70467683" y3="-2.29159711" z3="6.45042377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.05286037" y3="-0.19039761" z3="7.40991227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.43345608" y3="0.49398703" z3="8.1767263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.62424701" y3="-1.5867855" z3="8.40139026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.16124745" y3="0.49643998" z3="12.04870785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.24206324" y3="0.26577449" z3="12.07796868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.02140058" y3="1.50803032" z3="12.4728518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-0.65285663" y3="-0.22109354" z3="12.72031629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61891644" y3="0.40160914" z3="10.62469794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.12385911" y3="1.14515576" z3="9.98267855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.45326956" y3="0.66193384" z3="10.60049217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.80218401" y3="-0.97615918" z3="10.00211842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.86697215" y3="-1.25796535" z3="9.95492822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.29281931" y3="-1.73491807" z3="10.63747571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.18683252" y3="-1.08948523" z3="8.61142869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.78579803" y3="-0.41774159" z3="8.27818039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.41453085" y3="-2.05309247" z3="8.09340846">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9938,-5.2636,9.2226;-4.8951,-5.2112,9.8627;-3.3155,-6.0162,9.6624;-4.311,-5.6379,8.2321;-3.3156,-3.902,9.1002;-2.4248,-3.9777,8.4547;-2.972,-3.5556,10.0922;-4.2328,-2.8413,8.4935;-5.125,-2.7059,9.1351;-4.563,-3.1808,7.4951;-2.7714,-1.3889,7.2893;-1.2655,.4577,6.3033;-.4499,1.0422,6.7785;-1.8829,1.1966,5.7401;-.6098,-.4824,5.2888;-1.3806,-1.0814,4.7763;.0273,-1.2006,5.8328;.2469,.2647,4.2682;1.0344,.8329,4.8015;-.3732,1.0182,3.7402;.9035,-.6501,3.2344;.1171,-1.2202,2.7043;1.52,-1.4024,3.7612;1.7668,.0948,2.2181;1.1677,.8334,1.6537;2.5817,.6473,2.7209;2.2281,-.5937,1.4866;-2.7047,-2.2916,6.4504;-2.0529,-.1904,7.4099;-2.4335,.494,8.1767;-3.6242,-1.5868,8.4014;-1.1612,.4964,12.0487;-2.2421,.2658,12.078;-1.0214,1.508,12.4729;-.6529,-.2211,12.7203;-.6189,.4016,10.6247;-1.1239,1.1452,9.9827;.4533,.6619,10.6005;-.8022,-.9762,10.0021;-1.867,-1.258,9.9549;-.2928,-1.7349,10.6375;-.1868,-1.0895,8.6114;.7858,-.4177,8.2782;-.4145,-2.0531,8.0934;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-774.603502513666</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 cmlx:templateRef="irc-iteration">
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">1</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.96312824" y3="-5.25160868" z3="9.23997322">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.86997135" y3="-5.20614661" z3="9.87281231">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.28120867" y3="-5.99683704" z3="9.68708432">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.26916606" y3="-5.63133451" z3="8.24805676">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.29797014" y3="-3.88344485" z3="9.11826687">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.40281424" y3="-3.95135667" z3="8.47802807">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.96544802" y3="-3.53115724" z3="10.11230373">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.22122358" y3="-2.83365699" z3="8.50054778">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.12037992" y3="-2.70813059" z3="9.13560729">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.53959982" y3="-3.18417133" z3="7.50189081">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.7844667" y3="-1.36566942" z3="7.27658791">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.30785886" y3="0.49592228" z3="6.26990183">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.50234245" y3="1.08900434" z3="6.75344185">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.90197056" y3="1.23206295" z3="5.67662017">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.63135301" y3="-0.45835595" z3="5.28188882">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.39258868" y3="-1.07365826" z3="4.77465714">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="0.0042292" y3="-1.16338228" z3="5.84475389">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.23087272" y3="0.27476534" z3="4.25572773">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.00786674" y3="0.86179391" z3="4.78455209">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.38984566" y3="1.01144196" z3="3.70524115">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90690756" y3="-0.65531097" z3="3.24850618">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.13127836" y3="-1.24377603" z3="2.72275519">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.52485255" y3="-1.39062585" z3="3.79711422">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.77373277" y3="0.07626569" z3="2.22539256">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.17368269" y3="0.79736685" z3="1.6399107">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.57865795" y3="0.64654822" z3="2.72445956">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.24841058" y3="-0.62304568" z3="1.51292432">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.68657472" y3="-2.29386337" z3="6.46268341">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.1365536" y3="-0.13503423" z3="7.35559662">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.50102959" y3="0.54105856" z3="8.13715382">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.62843578" y3="-1.57394816" z3="8.40523592">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.21459351" y3="0.47556533" z3="12.024703">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.30096479" y3="0.27469292" z3="11.99297498">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.07045737" y3="1.48289785" z3="12.45692144">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.76357722" y3="-0.25563429" z3="12.72196357">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.59813123" y3="0.36686865" z3="10.6323784">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.04819874" y3="1.12145635" z3="9.96319155">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.48047389" y3="0.59880581" z3="10.66896243">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.79150821" y3="-1.00421603" z3="9.99849329">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.8605103" y3="-1.25439533" z3="9.89698014">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.33623528" y3="-1.7843316" z3="10.64879579">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.12788786" y3="-1.13195211" z3="8.63792588">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.83442439" y3="-0.45896311" z3="8.30690585">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.41051866" y3="-2.04672291" z3="8.06464926">
                                    <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 a7" order="S"/>
                                 <bond atomRefs2="a5 a8" order="S"/>
                                 <bond atomRefs2="a5 a6" order="S"/>
                                 <bond atomRefs2="a8 a31" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9631,-5.2516,9.24;-4.87,-5.2061,9.8728;-3.2812,-5.9968,9.6871;-4.2692,-5.6313,8.2481;-3.298,-3.8834,9.1183;-2.4028,-3.9514,8.478;-2.9654,-3.5312,10.1123;-4.2212,-2.8337,8.5005;-5.1204,-2.7081,9.1356;-4.5396,-3.1842,7.5019;-2.7845,-1.3657,7.2766;-1.3079,.4959,6.2699;-.5023,1.089,6.7534;-1.902,1.2321,5.6766;-.6314,-.4584,5.2819;-1.3926,-1.0737,4.7747;.0042,-1.1634,5.8448;.2309,.2748,4.2557;1.0079,.8618,4.7846;-.3898,1.0114,3.7052;.9069,-.6553,3.2485;.1313,-1.2438,2.7228;1.5249,-1.3906,3.7971;1.7737,.0763,2.2254;1.1737,.7974,1.6399;2.5787,.6465,2.7245;2.2484,-.623,1.5129;-2.6866,-2.2939,6.4627;-2.1366,-.135,7.3556;-2.501,.5411,8.1372;-3.6284,-1.5739,8.4052;-1.2146,.4756,12.0247;-2.301,.2747,11.993;-1.0705,1.4829,12.4569;-.7636,-.2556,12.722;-.5981,.3669,10.6324;-1.0482,1.1215,9.9632;.4805,.5988,10.669;-.7915,-1.0042,9.9985;-1.8605,-1.2544,9.897;-.3362,-1.7843,10.6488;-.1279,-1.132,8.6379;.8344,-.459,8.3069;-.4105,-2.0467,8.0646;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603555360085</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">2</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.95763471" y3="-5.24842315" z3="9.2455167">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.86552325" y3="-5.20393138" z3="9.87699003">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.27470113" y3="-5.99149425" z3="9.69478586">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.26132419" y3="-5.63005116" z3="8.25359445">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.29538316" y3="-3.878952" z3="9.12303564">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.39836558" y3="-3.94562539" z3="8.48521963">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.96644349" y3="-3.52402365" z3="10.1174598">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.21938703" y3="-2.83234977" z3="8.50087835">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.120694" y3="-2.70794724" z3="9.13332942">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.53409114" y3="-3.18590925" z3="7.50204067">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.78568955" y3="-1.36265186" z3="7.27418453">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.31669558" y3="0.50310245" z3="6.26346021">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.51375708" y3="1.09989357" z3="6.74722679">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.90965568" y3="1.23736803" z3="5.66587077">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.63654474" y3="-0.45269442" z3="5.27940455">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.39654762" y3="-1.06845388" z3="4.7707847">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-0.00347935" y3="-1.15756682" z3="5.8453219">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.22929825" y3="0.2778471" z3="4.25437282">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.00563101" y3="0.86515484" z3="4.78405726">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.38910381" y3="1.01421196" z3="3.70062771">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90671803" y3="-0.65518327" z3="3.25068166">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.13153625" y3="-1.24493379" z3="2.72542982">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.52366757" y3="-1.38930883" z3="3.80235025">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.77510935" y3="0.07341742" z3="2.22668908">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.1765781" y3="0.79562887" z3="1.64065464">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.58184474" y3="0.64212883" z3="2.72498728">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.24764025" y3="-0.62792468" z3="1.51463484">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.68129306" y3="-2.29573042" z3="6.46521216">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.15005766" y3="-0.12629132" z3="7.3466292">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.51546478" y3="0.54934355" z3="8.12813236">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.62952477" y3="-1.57176052" z3="8.40460312">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.22638149" y3="0.47256178" z3="12.01868707">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.31347397" y3="0.27791882" z3="11.97096828">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.08290196" y3="1.47961557" z3="12.45160071">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.78981928" y3="-0.26038202" z3="12.7234462">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.59080931" y3="0.3586786" z3="10.63509847">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.02410452" y3="1.11738207" z3="9.9590114">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.48986238" y3="0.58008935" z3="10.68759615">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.78985128" y3="-1.00995168" z3="9.99791484">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.86032239" y3="-1.2518299" z3="9.88693409">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.34601587" y3="-1.79635844" z3="10.64940052">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.11831931" y3="-1.14001491" z3="8.64241043">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.8421275" y3="-0.46678552" z3="8.31143934">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.40870715" y3="-2.04816032" z3="8.06178467">
                                    <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 a7" order="S"/>
                                 <bond atomRefs2="a5 a8" order="S"/>
                                 <bond atomRefs2="a5 a6" order="S"/>
                                 <bond atomRefs2="a8 a31" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9576,-5.2484,9.2455;-4.8655,-5.2039,9.877;-3.2747,-5.9915,9.6948;-4.2613,-5.6301,8.2536;-3.2954,-3.879,9.123;-2.3984,-3.9456,8.4852;-2.9664,-3.524,10.1175;-4.2194,-2.8323,8.5009;-5.1207,-2.7079,9.1333;-4.5341,-3.1859,7.502;-2.7857,-1.3627,7.2742;-1.3167,.5031,6.2635;-.5138,1.0999,6.7472;-1.9097,1.2374,5.6659;-.6365,-.4527,5.2794;-1.3965,-1.0685,4.7708;-.0035,-1.1576,5.8453;.2293,.2778,4.2544;1.0056,.8652,4.7841;-.3891,1.0142,3.7006;.9067,-.6552,3.2507;.1315,-1.2449,2.7254;1.5237,-1.3893,3.8024;1.7751,.0734,2.2267;1.1766,.7956,1.6407;2.5818,.6421,2.725;2.2476,-.6279,1.5146;-2.6813,-2.2957,6.4652;-2.1501,-.1263,7.3466;-2.5155,.5493,8.1281;-3.6295,-1.5718,8.4046;-1.2264,.4726,12.0187;-2.3135,.2779,11.971;-1.0829,1.4796,12.4516;-.7898,-.2604,12.7234;-.5908,.3587,10.6351;-1.0241,1.1174,9.959;.4899,.5801,10.6876;-.7899,-1.01,9.9979;-1.8603,-1.2518,9.8869;-.346,-1.7964,10.6494;-.1183,-1.14,8.6424;.8421,-.4668,8.3114;-.4087,-2.0482,8.0618;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603555526278</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">3</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.95163601" y3="-5.24545593" z3="9.25139418">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.85908576" y3="-5.20112115" z3="9.88342612">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.26742744" y3="-5.98679131" z3="9.70152298">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.25555542" y3="-5.62951112" z3="8.26050704">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.29125194" y3="-3.8753254" z3="9.12583026">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.3950389" y3="-3.94216892" z3="8.48695658">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.96123221" y3="-3.51874626" z3="10.11914548">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.21728018" y3="-2.83072211" z3="8.50333489">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.11803779" y3="-2.70690826" z3="9.13652132">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.53244644" y3="-3.18552996" z3="7.50520997">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.78565055" y3="-1.36024729" z3="7.27527788">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.31184037" y3="0.50270313" z3="6.26594552">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.50659467" y3="1.09541155" z3="6.75050628">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.90330361" y3="1.23905833" z3="5.67011952">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.63390174" y3="-0.45334065" z3="5.28075726">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.39419225" y3="-1.07125538" z3="4.77533886">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="0.00241182" y3="-1.15596672" z3="5.84583044">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.22797216" y3="0.27753642" z3="4.25267989">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.00323601" y3="0.8684068" z3="4.77985102">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.39358132" y3="1.01061823" z3="3.69834667">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90701088" y3="-0.65560728" z3="3.25035298">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.13299241" y3="-1.24694918" z3="2.7255953">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.52471641" y3="-1.3880433" z3="3.80296559">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.77501167" y3="0.07270978" z3="2.22594937">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.17562589" y3="0.79205156" z3="1.63757627">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.57945498" y3="0.6444161" z3="2.72413701">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.25042965" y3="-0.62886276" z3="1.51611143">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.68414208" y3="-2.29089481" z3="6.46433587">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.14376888" y3="-0.12688986" z3="7.35022404">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.50697721" y3="0.54877164" z3="8.13281802">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.62908024" y3="-1.5691015" z3="8.40512604">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.23637504" y3="0.46569819" z3="12.01500295">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.32534698" y3="0.28213985" z3="11.95943513">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.08498386" y3="1.46904123" z3="12.45427667">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.81179559" y3="-0.27605323" z3="12.71855868">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.59343897" y3="0.35340949" z3="10.63499252">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.0218992" y3="1.11451599" z3="9.95910326">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.48679992" y3="0.57337298" z3="10.69359947">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.791511" y3="-1.01386332" z3="9.99420414">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.86143143" y3="-1.25652591" z3="9.88567303">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.34536584" y3="-1.80012768" z3="10.64316974">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.12382312" y3="-1.13925347" z3="8.63602087">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.83956059" y3="-0.46664679" z3="8.30845603">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.41146928" y3="-2.04735753" z3="8.05513524">
                                    <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 a7" order="S"/>
                                 <bond atomRefs2="a5 a8" order="S"/>
                                 <bond atomRefs2="a5 a6" order="S"/>
                                 <bond atomRefs2="a8 a31" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9516,-5.2455,9.2514;-4.8591,-5.2011,9.8834;-3.2674,-5.9868,9.7015;-4.2556,-5.6295,8.2605;-3.2913,-3.8753,9.1258;-2.395,-3.9422,8.487;-2.9612,-3.5187,10.1191;-4.2173,-2.8307,8.5033;-5.118,-2.7069,9.1365;-4.5324,-3.1855,7.5052;-2.7857,-1.3602,7.2753;-1.3118,.5027,6.2659;-.5066,1.0954,6.7505;-1.9033,1.2391,5.6701;-.6339,-.4533,5.2808;-1.3942,-1.0713,4.7753;.0024,-1.156,5.8458;.228,.2775,4.2527;1.0032,.8684,4.7799;-.3936,1.0106,3.6983;.907,-.6556,3.2504;.133,-1.2469,2.7256;1.5247,-1.388,3.803;1.775,.0727,2.2259;1.1756,.7921,1.6376;2.5795,.6444,2.7241;2.2504,-.6289,1.5161;-2.6841,-2.2909,6.4643;-2.1438,-.1269,7.3502;-2.507,.5488,8.1328;-3.6291,-1.5691,8.4051;-1.2364,.4657,12.015;-2.3253,.2821,11.9594;-1.085,1.469,12.4543;-.8118,-.2761,12.7186;-.5934,.3534,10.635;-1.0219,1.1145,9.9591;.4868,.5734,10.6936;-.7915,-1.0139,9.9942;-1.8614,-1.2565,9.8857;-.3454,-1.8001,10.6432;-.1238,-1.1393,8.636;.8396,-.4666,8.3085;-.4115,-2.0474,8.0551;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603559099191</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">4</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.94737109" y3="-5.24057251" z3="9.25844722">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.85673601" y3="-5.19632815" z3="9.88772516">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.2627537" y3="-5.97899299" z3="9.71280036">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.24761897" y3="-5.62828121" z3="8.26784648">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.28988123" y3="-3.86930139" z3="9.13062322">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.39180368" y3="-3.93588112" z3="8.4943026">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.96335793" y3="-3.50909966" z3="10.12385412">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.21661612" y3="-2.82851114" z3="8.50255526">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.11936575" y3="-2.70483531" z3="9.13302411">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.52835565" y3="-3.18717578" z3="7.50463264">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.7850694" y3="-1.35894805" z3="7.27302202">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.31100398" y3="0.50482904" z3="6.26460133">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.50347296" y3="1.09277917" z3="6.7514195">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.89825761" y3="1.24573107" z3="5.6704242">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.63682331" y3="-0.45149858" z3="5.27708006">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.39942391" y3="-1.06603092" z3="4.77107832">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-0.00272466" y3="-1.15769195" z3="5.84008677">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.22648168" y3="0.27835276" z3="4.24952583">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.00104709" y3="0.86980754" z3="4.77715582">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.39441393" y3="1.01092566" z3="3.69369586">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90717579" y3="-0.65563742" z3="3.24895382">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.1342378" y3="-1.24907971" z3="2.72471369">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.5258325" y3="-1.38629815" z3="3.80307005">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.77447141" y3="0.07249202" z3="2.22381071">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.17382882" y3="0.78857346" z3="1.63281761">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.57658606" y3="0.64787716" z3="2.72161171">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.25286948" y3="-0.62947716" z3="1.51650871">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.67935149" y3="-2.293122" z3="6.46569367">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.14858039" y3="-0.12324576" z3="7.34510059">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.51216765" y3="0.55216738" z3="8.12761285">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.63103185" y3="-1.5660964" z3="8.40213791">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.24183518" y3="0.45712147" z3="12.01616281">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.3286781" y3="0.2663633" z3="11.96000258">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.09784172" y3="1.46104337" z3="12.45607434">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.81262944" y3="-0.28101827" z3="12.71920452">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.59719604" y3="0.34853997" z3="10.63673033">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.02665079" y3="1.10938369" z3="9.96129192">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.48243303" y3="0.57072004" z3="10.69721215">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.79196372" y3="-1.01807702" z3="9.99383391">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.86173279" y3="-1.26044437" z3="9.88031646">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.34863112" y3="-1.80564814" z3="10.6435983">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.11879192" y3="-1.14256376" z3="8.63855658">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.84277586" y3="-0.46836852" z3="8.31206009">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.40876461" y3="-2.04760755" z3="8.0533124">
                                    <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 a7" order="S"/>
                                 <bond atomRefs2="a5 a8" order="S"/>
                                 <bond atomRefs2="a5 a6" order="S"/>
                                 <bond atomRefs2="a8 a31" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9474,-5.2406,9.2584;-4.8567,-5.1963,9.8877;-3.2628,-5.979,9.7128;-4.2476,-5.6283,8.2678;-3.2899,-3.8693,9.1306;-2.3918,-3.9359,8.4943;-2.9634,-3.5091,10.1239;-4.2166,-2.8285,8.5026;-5.1194,-2.7048,9.133;-4.5284,-3.1872,7.5046;-2.7851,-1.3589,7.273;-1.311,.5048,6.2646;-.5035,1.0928,6.7514;-1.8983,1.2457,5.6704;-.6368,-.4515,5.2771;-1.3994,-1.066,4.7711;-.0027,-1.1577,5.8401;.2265,.2784,4.2495;1.001,.8698,4.7772;-.3944,1.0109,3.6937;.9072,-.6556,3.249;.1342,-1.2491,2.7247;1.5258,-1.3863,3.8031;1.7745,.0725,2.2238;1.1738,.7886,1.6328;2.5766,.6479,2.7216;2.2529,-.6295,1.5165;-2.6794,-2.2931,6.4657;-2.1486,-.1232,7.3451;-2.5122,.5522,8.1276;-3.631,-1.5661,8.4021;-1.2418,.4571,12.0162;-2.3287,.2664,11.96;-1.0978,1.461,12.4561;-.8126,-.281,12.7192;-.5972,.3485,10.6367;-1.0267,1.1094,9.9613;.4824,.5707,10.6972;-.792,-1.0181,9.9938;-1.8617,-1.2604,9.8803;-.3486,-1.8056,10.6436;-.1188,-1.1426,8.6386;.8428,-.4684,8.3121;-.4088,-2.0476,8.0533;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603561104668</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">5</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.9398692" y3="-5.23756559" z3="9.26198546">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.85618371" y3="-5.1973093" z3="9.88167001">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.25583812" y3="-5.97140454" z3="9.72476857">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.2275246" y3="-5.62861541" z3="8.26881239">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.2885998" y3="-3.86286959" z3="9.13869335">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.3846719" y3="-3.92537919" z3="8.510017">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.9723761" y3="-3.50021873" z3="10.13444955">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.21540009" y3="-2.82755545" z3="8.50162134">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.12230858" y3="-2.70486251" z3="9.126392">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.51990848" y3="-3.19082986" z3="7.50314367">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.78488034" y3="-1.35681291" z3="7.27230957">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.31214861" y3="0.50738637" z3="6.26221476">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.50384596" y3="1.09430427" z3="6.74938476">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.89780051" y3="1.24929322" z3="5.66721311">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.63877944" y3="-0.45012131" z3="5.27506556">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.40218933" y3="-1.06192025" z3="4.76677745">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-0.00791415" y3="-1.15917953" z3="5.83838898">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.22872919" y3="0.2781794" z3="4.24982427">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.00584403" y3="0.86444481" z3="4.77928036">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.38817977" y3="1.01508082" z3="3.69547166">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.9052313" y3="-0.65677061" z3="3.24753106">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.12968163" y3="-1.24614196" z3="2.72271864">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.52085032" y3="-1.39087794" z3="3.80028001">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.77523043" y3="0.06914931" z3="2.22305666">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.17717046" y3="0.787468" z3="1.63202944">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.57913936" y3="0.64166698" z3="2.72129607">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.25147259" y3="-0.6342259" z3="1.51559883">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.67457801" y3="-2.29261086" z3="6.46787402">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.15155336" y3="-0.11951647" z3="7.34227886">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.5171343" y3="0.55679463" z3="8.12318752">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.63326506" y3="-1.56356027" z3="8.39990352">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.24596533" y3="0.44716791" z3="12.01742691">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.3342935" y3="0.26292237" z3="11.95644704">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.09740122" y3="1.44830918" z3="12.4625729">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.82344832" y3="-0.29771069" z3="12.71870957">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.59774848" y3="0.34246178" z3="10.63938463">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.02408117" y3="1.10683272" z3="9.96580432">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.48213969" y3="0.56233337" z3="10.70335531">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.79397883" y3="-1.02144288" z3="9.99101146">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.86375836" y3="-1.26167621" z3="9.87578657">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.3526419" y3="-1.81195825" z3="10.63816218">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.12024118" y3="-1.14195457" z3="8.63580338">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.84229021" y3="-0.46719777" z3="8.31252333">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.41058617" y3="-2.04397318" z3="8.04666427">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                              </atomArray>
                              <bondArray>
                                 <bond atomRefs2="a1 a5" order="S"/>
                                 <bond atomRefs2="a1 a2" order="S"/>
                                 <bond atomRefs2="a1 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 a31" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9399,-5.2376,9.262;-4.8562,-5.1973,9.8817;-3.2558,-5.9714,9.7248;-4.2275,-5.6286,8.2688;-3.2886,-3.8629,9.1387;-2.3847,-3.9254,8.51;-2.9724,-3.5002,10.1344;-4.2154,-2.8276,8.5016;-5.1223,-2.7049,9.1264;-4.5199,-3.1908,7.5031;-2.7849,-1.3568,7.2723;-1.3121,.5074,6.2622;-.5038,1.0943,6.7494;-1.8978,1.2493,5.6672;-.6388,-.4501,5.2751;-1.4022,-1.0619,4.7668;-.0079,-1.1592,5.8384;.2287,.2782,4.2498;1.0058,.8644,4.7793;-.3882,1.0151,3.6955;.9052,-.6568,3.2475;.1297,-1.2461,2.7227;1.5209,-1.3909,3.8003;1.7752,.0691,2.2231;1.1772,.7875,1.632;2.5791,.6417,2.7213;2.2515,-.6342,1.5156;-2.6746,-2.2926,6.4679;-2.1516,-.1195,7.3423;-2.5171,.5568,8.1232;-3.6333,-1.5636,8.3999;-1.246,.4472,12.0174;-2.3343,.2629,11.9564;-1.0974,1.4483,12.4626;-.8234,-.2977,12.7187;-.5977,.3425,10.6394;-1.0241,1.1068,9.9658;.4821,.5623,10.7034;-.794,-1.0214,9.991;-1.8638,-1.2617,9.8758;-.3526,-1.812,10.6382;-.1202,-1.142,8.6358;.8423,-.4672,8.3125;-.4106,-2.044,8.0467;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603560752081</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">6</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.94385395" y3="-5.23838235" z3="9.26175902">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.85720222" y3="-5.19632202" z3="9.88534621">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.25985425" y3="-5.97422931" z3="9.72107134">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.2367775" y3="-5.62801876" z3="8.26978753">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.28979169" y3="-3.86525851" z3="9.1363473">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.38803246" y3="-3.92979248" z3="8.50505041">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.9698773" y3="-3.50331471" z3="10.13104032">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.21610351" y3="-2.82798645" z3="8.50194292">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.12169084" y3="-2.70471793" z3="9.12840266">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.5229031" y3="-3.1898988" z3="7.50372047">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.78454054" y3="-1.35817956" z3="7.27280339">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.31299727" y3="0.50663162" z3="6.26220654">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.5047809" y3="1.09376679" z3="6.7490009">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.89942304" y3="1.2481676" z3="5.66789173">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.63983012" y3="-0.45035088" z3="5.27456409">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.40332898" y3="-1.0612131" z3="4.7653061">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-0.00976575" y3="-1.16028467" z3="5.83749272">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.22878366" y3="0.27826585" z3="4.2505482">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.00662987" y3="0.86259276" z3="4.78123404">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.38697805" y3="1.01697853" z3="3.69715715">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90416909" y3="-0.65616523" z3="3.24685955">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.12771461" y3="-1.24185342" z3="2.71920379">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.51682473" y3="-1.39355018" z3="3.7986506">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.7779941" y3="0.06992046" z3="2.22579723">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.18341484" y3="0.79300135" z3="1.63723124">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.58386532" y3="0.63708447" z3="2.72685674">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.25187166" y3="-0.63258856" z3="1.51599869">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.67395834" y3="-2.29446929" z3="6.46865231">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.151479" y3="-0.12059745" z3="7.34260061">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.51735232" y3="0.55571047" z3="8.12332565">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.63275065" y3="-1.56457156" z3="8.40043612">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.2424757" y3="0.44867469" z3="12.0180788">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.3296049" y3="0.25905605" z3="11.96127236">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.09758737" y3="1.45108924" z3="12.46123241">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.81386985" y3="-0.29234288" z3="12.71876527">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.59796433" y3="0.34441165" z3="10.63826978">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.02766229" y3="1.10735771" z3="9.96537733">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.48159048" y3="0.56654431" z3="10.69920558">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.79274113" y3="-1.02016257" z3="9.99107216">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.86236599" y3="-1.26193001" z3="9.87691715">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.34966075" y3="-1.80964995" z3="10.63833421">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.11980348" y3="-1.14057101" z3="8.63537844">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.84168764" y3="-0.46502611" z3="8.31096429">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.4095571" y3="-2.0435279" z3="8.04720027">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                              </atomArray>
                              <bondArray>
                                 <bond atomRefs2="a1 a5" order="S"/>
                                 <bond atomRefs2="a1 a2" order="S"/>
                                 <bond atomRefs2="a1 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 a31" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9439,-5.2384,9.2618;-4.8572,-5.1963,9.8853;-3.2599,-5.9742,9.7211;-4.2368,-5.628,8.2698;-3.2898,-3.8653,9.1363;-2.388,-3.9298,8.5051;-2.9699,-3.5033,10.131;-4.2161,-2.828,8.5019;-5.1217,-2.7047,9.1284;-4.5229,-3.1899,7.5037;-2.7845,-1.3582,7.2728;-1.313,.5066,6.2622;-.5048,1.0938,6.749;-1.8994,1.2482,5.6679;-.6398,-.4504,5.2746;-1.4033,-1.0612,4.7653;-.0098,-1.1603,5.8375;.2288,.2783,4.2505;1.0066,.8626,4.7812;-.387,1.017,3.6972;.9042,-.6562,3.2469;.1277,-1.2419,2.7192;1.5168,-1.3936,3.7987;1.778,.0699,2.2258;1.1834,.793,1.6372;2.5839,.6371,2.7269;2.2519,-.6326,1.516;-2.674,-2.2945,6.4687;-2.1515,-.1206,7.3426;-2.5174,.5557,8.1233;-3.6328,-1.5646,8.4004;-1.2425,.4487,12.0181;-2.3296,.2591,11.9613;-1.0976,1.4511,12.4612;-.8139,-.2923,12.7188;-.598,.3444,10.6383;-1.0277,1.1074,9.9654;.4816,.5665,10.6992;-.7927,-1.0202,9.9911;-1.8624,-1.2619,9.8769;-.3497,-1.8096,10.6383;-.1198,-1.1406,8.6354;.8417,-.465,8.311;-.4096,-2.0435,8.0472;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603561888568</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">7</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.94567262" y3="-5.24210388" z3="9.25941006">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.85705032" y3="-5.19894983" z3="9.88607895">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.26107014" y3="-5.97917719" z3="9.71616778">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.24250009" y3="-5.63102814" z3="8.26808837">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.28996597" y3="-3.86980526" z3="9.13260479">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.39022715" y3="-3.9352799" z3="8.49837648">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.9663595" y3="-3.50868552" z3="10.12649536">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.2168629" y3="-2.83078006" z3="8.50185663">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.12106734" y3="-2.70791025" z3="9.13045035">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.52615699" y3="-3.19077714" z3="7.50367073">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.78628825" y3="-1.35972827" z3="7.27280837">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.31385507" y3="0.50525741" z3="6.26397798">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.50408478" y3="1.08993196" z3="6.75125312">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.89930073" y3="1.24926247" z3="5.67157862">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.64334519" y3="-0.45091413" z3="5.27378388">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.40886056" y3="-1.05502887" z3="4.75942871">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-0.01892284" y3="-1.16727492" z3="5.83487369">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.23216009" y3="0.27794734" z3="4.25578244">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.01428083" y3="0.85176063" z3="4.79166535">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.37692651" y3="1.0259067" z3="3.70736112">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90073279" y3="-0.65446842" z3="3.24572163">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.11984323" y3="-1.22855733" z3="2.71160453">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.50542821" y3="-1.40219212" z3="3.79257288">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.78334036" y3="0.07210458" z3="2.23248593">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.19669988" y3="0.80609167" z3="1.64898348">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.5937837" y3="0.62728802" z3="2.74006653">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.2518011" y3="-0.62893468" z3="1.51746432">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.67799417" y3="-2.2940203" z3="6.46655822">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.15240554" y3="-0.12281933" z3="7.34380295">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.51791829" y3="0.55283506" z3="8.12530001">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.63272163" y3="-1.56767283" z3="8.40149538">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.23331281" y3="0.45867519" z3="12.01724413">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.32109566" y3="0.26782378" z3="11.96732274">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.08667693" y3="1.46287776" z3="12.45593724">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.79984624" y3="-0.2799535" z3="12.71839736">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.5967582" y3="0.3507492" z3="10.63390615">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.03190488" y3="1.1106312" z3="9.96091836">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.48278936" y3="0.57496673" z3="10.68749331">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.7924086" y3="-1.01635488" z3="9.99240393">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.8621268" y3="-1.25923151" z3="9.88107003">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.34749957" y3="-1.80296011" z3="10.64197676">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.12139342" y3="-1.14186948" z3="8.63608561">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.84041934" y3="-0.46840611" z3="8.30836396">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.4124284" y3="-2.0467347" z3="8.05175188">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                              </atomArray>
                              <bondArray>
                                 <bond atomRefs2="a1 a5" order="S"/>
                                 <bond atomRefs2="a1 a2" order="S"/>
                                 <bond atomRefs2="a1 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 a31" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9457,-5.2421,9.2594;-4.8571,-5.1989,9.8861;-3.2611,-5.9792,9.7162;-4.2425,-5.631,8.2681;-3.29,-3.8698,9.1326;-2.3902,-3.9353,8.4984;-2.9664,-3.5087,10.1265;-4.2169,-2.8308,8.5019;-5.1211,-2.7079,9.1305;-4.5262,-3.1908,7.5037;-2.7863,-1.3597,7.2728;-1.3139,.5053,6.264;-.5041,1.0899,6.7513;-1.8993,1.2493,5.6716;-.6433,-.4509,5.2738;-1.4089,-1.055,4.7594;-.0189,-1.1673,5.8349;.2322,.2779,4.2558;1.0143,.8518,4.7917;-.3769,1.0259,3.7074;.9007,-.6545,3.2457;.1198,-1.2286,2.7116;1.5054,-1.4022,3.7926;1.7833,.0721,2.2325;1.1967,.8061,1.649;2.5938,.6273,2.7401;2.2518,-.6289,1.5175;-2.678,-2.294,6.4666;-2.1524,-.1228,7.3438;-2.5179,.5528,8.1253;-3.6327,-1.5677,8.4015;-1.2333,.4587,12.0172;-2.3211,.2678,11.9673;-1.0867,1.4629,12.4559;-.7998,-.28,12.7184;-.5968,.3507,10.6339;-1.0319,1.1106,9.9609;.4828,.575,10.6875;-.7924,-1.0164,9.9924;-1.8621,-1.2592,9.8811;-.3475,-1.803,10.642;-.1214,-1.1419,8.6361;.8404,-.4684,8.3084;-.4124,-2.0467,8.0518;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603561259530</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">8</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.94316075" y3="-5.24039421" z3="9.26141046">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.85568564" y3="-5.19869179" z3="9.88628062">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.25834802" y3="-5.97620511" z3="9.71957871">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.23736614" y3="-5.62986387" z3="8.26972785">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.28951807" y3="-3.86710358" z3="9.13545964">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.38848318" y3="-3.93135462" z3="8.50307584">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.9684822" y3="-3.50520188" z3="10.12981411">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.21681296" y3="-2.82991895" z3="8.50238382">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.12185268" y3="-2.70729915" z3="9.12974738">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.52442398" y3="-3.19149602" z3="7.50430307">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.78656118" y3="-1.35910658" z3="7.27297742">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.31542755" y3="0.50625216" z3="6.26277996">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.50653213" y3="1.09227974" z3="6.74977572">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.90142709" y3="1.24888574" z3="5.66940822">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.64336758" y3="-0.4502403" z3="5.27394078">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.40782855" y3="-1.05619066" z3="4.76027036">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-0.01791794" y3="-1.16475859" z3="5.83609039">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.23130983" y3="0.27846845" z3="4.25517845">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.01200632" y3="0.85459933" z3="4.79048551">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.37877203" y3="1.02430176" z3="3.70511356">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90221315" y3="-0.65445879" z3="3.24715426">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.12278262" y3="-1.2306179" z3="2.71346392">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.50761239" y3="-1.40018672" z3="3.79567561">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.78446608" y3="0.07166818" z3="2.23339475">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.19730539" y3="0.80377586" z3="1.64853792">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.59365617" y3="0.62863837" z3="2.7404837">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.25437179" y3="-0.6296392" z3="1.51976177">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.6759102" y3="-2.29491963" z3="6.46844647">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.15383767" y3="-0.12138349" z3="7.34295554">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.51985783" y3="0.55466313" z3="8.12384948">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.63406753" y3="-1.56621759" z3="8.4009338">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.2347185" y3="0.45472064" z3="12.01621477">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.32202465" y3="0.26429651" z3="11.96464043">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.08852511" y3="1.45827582" z3="12.45636691">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.80253576" y3="-0.28438225" z3="12.71682424">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.59585043" y3="0.34762033" z3="10.63395455">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.0281762" y3="1.10930826" z3="9.96108198">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.48407553" y3="0.56975376" z3="10.69008053">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.79300734" y3="-1.01829252" z3="9.99025757">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.86301006" y3="-1.25961406" z3="9.87852945">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.34921723" y3="-1.80664523" z3="10.63849201">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.12243992" y3="-1.14195928" z3="8.63365211">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.8399044" y3="-0.46859445" z3="8.30700062">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.41421516" y3="-2.04555119" z3="8.04738046">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                              </atomArray>
                              <bondArray>
                                 <bond atomRefs2="a1 a5" order="S"/>
                                 <bond atomRefs2="a1 a2" order="S"/>
                                 <bond atomRefs2="a1 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 a31" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9432,-5.2404,9.2614;-4.8557,-5.1987,9.8863;-3.2583,-5.9762,9.7196;-4.2374,-5.6299,8.2697;-3.2895,-3.8671,9.1355;-2.3885,-3.9314,8.5031;-2.9685,-3.5052,10.1298;-4.2168,-2.8299,8.5024;-5.1219,-2.7073,9.1297;-4.5244,-3.1915,7.5043;-2.7866,-1.3591,7.273;-1.3154,.5063,6.2628;-.5065,1.0923,6.7498;-1.9014,1.2489,5.6694;-.6434,-.4502,5.2739;-1.4078,-1.0562,4.7603;-.0179,-1.1648,5.8361;.2313,.2785,4.2552;1.012,.8546,4.7905;-.3788,1.0243,3.7051;.9022,-.6545,3.2472;.1228,-1.2306,2.7135;1.5076,-1.4002,3.7957;1.7845,.0717,2.2334;1.1973,.8038,1.6485;2.5937,.6286,2.7405;2.2544,-.6296,1.5198;-2.6759,-2.2949,6.4684;-2.1538,-.1214,7.343;-2.5199,.5547,8.1238;-3.6341,-1.5662,8.4009;-1.2347,.4547,12.0162;-2.322,.2643,11.9646;-1.0885,1.4583,12.4564;-.8025,-.2844,12.7168;-.5959,.3476,10.634;-1.0282,1.1093,9.9611;.4841,.5698,10.6901;-.793,-1.0183,9.9903;-1.863,-1.2596,9.8785;-.3492,-1.8066,10.6385;-.1224,-1.142,8.6337;.8399,-.4686,8.307;-.4142,-2.0456,8.0474;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603562043018</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">9</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.94027437" y3="-5.23670079" z3="9.26835552">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.85610533" y3="-5.19534122" z3="9.88844561">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.2558256" y3="-5.9692476" z3="9.73248093">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.22837324" y3="-5.63009118" z3="8.27634498">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.28965691" y3="-3.86208635" z3="9.14153069">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.38577133" y3="-3.92557672" z3="8.51307095">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.97371813" y3="-3.4969406" z3="10.13637272">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.2167419" y3="-2.82867126" z3="8.50192744">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.12442966" y3="-2.70608367" z3="9.12556551">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.51977789" y3="-3.19379103" z3="7.50371389">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.78737445" y3="-1.35775875" z3="7.2711602">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.31781884" y3="0.50825659" z3="6.25952754">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.51005501" y3="1.09555099" z3="6.74692682">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.90333426" y3="1.24992507" z3="5.66432228">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.64350282" y3="-0.44875016" z3="5.27277163">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.40637735" y3="-1.05896808" z3="4.76187442">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-0.01495927" y3="-1.15929248" z3="5.83647836">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.22763766" y3="0.27967259" z3="4.25078422">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.00272956" y3="0.86571665" z3="4.78355926">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.3870936" y3="1.01681347" z3="3.69413682">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90824815" y3="-0.65524949" z3="3.2510167">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.13485492" y3="-1.24305754" z3="2.72119091">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.51994298" y3="-1.39076421" z3="3.8063966">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.78493639" y3="0.07062763" z3="2.23231458">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.19149314" y3="0.791362" z3="1.63966993">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.58741713" y3="0.64041628" z3="2.73588083">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.26339256" y3="-0.63235961" z3="1.52596767">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.67454557" y3="-2.29490956" z3="6.46861877">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.15765775" y3="-0.11891094" z3="7.3389782">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.52426011" y3="0.55733359" z3="8.11950371">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.63585229" y3="-1.56434619" z3="8.39897176">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.23697446" y3="0.4438465" z3="12.01805089">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.3249769" y3="0.25560034" z3="11.96283845">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.08979923" y3="1.44542677" z3="12.46255461">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.80795162" y3="-0.29960002" z3="12.71693301">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.59603647" y3="0.34177206" z3="10.63644314">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.02810979" y3="1.10529416" z3="9.96593009">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.48345228" y3="0.56421062" z3="10.69447057">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.79240538" y3="-1.02190959" z3="9.98790689">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.86231333" y3="-1.26243363" z3="9.87349233">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.35014139" y3="-1.81270846" z3="10.63415373">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.11999447" y3="-1.14189635" z3="8.63205006">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.84095981" y3="-0.46632369" z3="8.30696294">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.41211476" y3="-2.04298654" z3="8.04242662">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                              </atomArray>
                              <bondArray>
                                 <bond atomRefs2="a1 a5" order="S"/>
                                 <bond atomRefs2="a1 a2" order="S"/>
                                 <bond atomRefs2="a1 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 a31" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9403,-5.2367,9.2684;-4.8561,-5.1953,9.8884;-3.2558,-5.9692,9.7325;-4.2284,-5.6301,8.2763;-3.2897,-3.8621,9.1415;-2.3858,-3.9256,8.5131;-2.9737,-3.4969,10.1364;-4.2167,-2.8287,8.5019;-5.1244,-2.7061,9.1256;-4.5198,-3.1938,7.5037;-2.7874,-1.3578,7.2712;-1.3178,.5083,6.2595;-.5101,1.0956,6.7469;-1.9033,1.2499,5.6643;-.6435,-.4488,5.2728;-1.4064,-1.059,4.7619;-.015,-1.1593,5.8365;.2276,.2797,4.2508;1.0027,.8657,4.7836;-.3871,1.0168,3.6941;.9082,-.6552,3.251;.1349,-1.2431,2.7212;1.5199,-1.3908,3.8064;1.7849,.0706,2.2323;1.1915,.7914,1.6397;2.5874,.6404,2.7359;2.2634,-.6324,1.526;-2.6745,-2.2949,6.4686;-2.1577,-.1189,7.339;-2.5243,.5573,8.1195;-3.6359,-1.5643,8.399;-1.237,.4438,12.0181;-2.325,.2556,11.9628;-1.0898,1.4454,12.4626;-.808,-.2996,12.7169;-.596,.3418,10.6364;-1.0281,1.1053,9.9659;.4835,.5642,10.6945;-.7924,-1.0219,9.9879;-1.8623,-1.2624,9.8735;-.3501,-1.8127,10.6342;-.12,-1.1419,8.6321;.841,-.4663,8.307;-.4121,-2.043,8.0424;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603560721383</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">10</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.94161311" y3="-5.23787546" z3="9.26610733">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.85634769" y3="-5.19647398" z3="9.88777773">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.2570952" y3="-5.97156287" z3="9.72812401">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.23175855" y3="-5.62986216" z3="8.27421018">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.28992201" y3="-3.86371399" z3="9.13962836">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.38694149" y3="-3.92753251" z3="8.50994467">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.97234175" y3="-3.49961595" z3="10.134288">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.21707334" y3="-2.82914055" z3="8.5020816">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.12383434" y3="-2.70643703" z3="9.12695753">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.52168203" y3="-3.19322115" z3="7.50399627">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.78682152" y3="-1.35869779" z3="7.27221996">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.31688426" y3="0.50707659" z3="6.26070989">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.50846112" y3="1.0937543" z3="6.74774839">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.90289332" y3="1.24909722" z3="5.66655375">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.64381223" y3="-0.44969557" z3="5.27279925">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.40752596" y3="-1.05720341" z3="4.75985772">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-0.01737396" y3="-1.16279656" z3="5.83560985">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.22991005" y3="0.27891306" z3="4.25315131">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.00786444" y3="0.8592687" z3="4.78786915">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.38181318" y3="1.02101547" z3="3.69991279">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90565346" y3="-0.65485844" z3="3.24916741">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.12922226" y3="-1.23627758" z3="2.71681225">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.51359596" y3="-1.39597216" z3="3.80108746">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.7859348" y3="0.07119088" z3="2.23365787">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.19611372" y3="0.79768262" z3="1.64448102">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.59142756" y3="0.63452139" z3="2.73964192">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.26061469" y3="-0.63095256" z3="1.52400435">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.67380088" y3="-2.29586786" z3="6.46953836">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.15569608" y3="-0.12011226" z3="7.34088188">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.52269749" y3="0.55644952" z3="8.12089676">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.63568423" y3="-1.56491153" z3="8.39937254">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.23402305" y3="0.4465894" z3="12.01842201">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.32125964" y3="0.25552756" z3="11.96742872">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.08804894" y3="1.44895091" z3="12.46136845">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.80057545" y3="-0.29427954" z3="12.71641671">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.59647563" y3="0.34394686" z3="10.63517862">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.03006675" y3="1.10716709" z3="9.96481267">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.48336056" y3="0.56671967" z3="10.69088831">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.79325836" y3="-1.02030741" z3="9.98794313">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.86323997" y3="-1.26145856" z3="9.87565251">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.34939918" y3="-1.81026971" z3="10.63415971">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.12267236" y3="-1.14052439" z3="8.63100667">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.83894884" y3="-0.46551941" z3="8.30562179">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.413882" y3="-2.04295438" z3="8.04289219">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                              </atomArray>
                              <bondArray>
                                 <bond atomRefs2="a1 a5" order="S"/>
                                 <bond atomRefs2="a1 a2" order="S"/>
                                 <bond atomRefs2="a1 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 a31" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9416,-5.2379,9.2661;-4.8563,-5.1965,9.8878;-3.2571,-5.9716,9.7281;-4.2318,-5.6299,8.2742;-3.2899,-3.8637,9.1396;-2.3869,-3.9275,8.5099;-2.9723,-3.4996,10.1343;-4.2171,-2.8291,8.5021;-5.1238,-2.7064,9.127;-4.5217,-3.1932,7.504;-2.7868,-1.3587,7.2722;-1.3169,.5071,6.2607;-.5085,1.0938,6.7477;-1.9029,1.2491,5.6666;-.6438,-.4497,5.2728;-1.4075,-1.0572,4.7599;-.0174,-1.1628,5.8356;.2299,.2789,4.2532;1.0079,.8593,4.7879;-.3818,1.021,3.6999;.9057,-.6549,3.2492;.1292,-1.2363,2.7168;1.5136,-1.396,3.8011;1.7859,.0712,2.2337;1.1961,.7977,1.6445;2.5914,.6345,2.7396;2.2606,-.631,1.524;-2.6738,-2.2959,6.4695;-2.1557,-.1201,7.3409;-2.5227,.5564,8.1209;-3.6357,-1.5649,8.3994;-1.234,.4466,12.0184;-2.3213,.2555,11.9674;-1.088,1.449,12.4614;-.8006,-.2943,12.7164;-.5965,.3439,10.6352;-1.0301,1.1072,9.9648;.4834,.5667,10.6909;-.7933,-1.0203,9.9879;-1.8632,-1.2615,9.8757;-.3494,-1.8103,10.6342;-.1227,-1.1405,8.631;.8389,-.4655,8.3056;-.4139,-2.043,8.0429;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603561797328</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">11</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.94262555" y3="-5.23892636" z3="9.26439162">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.85601959" y3="-5.19716607" z3="9.88798994">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.25789629" y3="-5.97372376" z3="9.72432106">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.23523018" y3="-5.62973892" z3="8.27275577">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.28983079" y3="-3.86530654" z3="9.13774572">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.38792268" y3="-3.92955062" z3="8.50659028">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.97037229" y3="-3.50211526" z3="10.13213303">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.2170164" y3="-2.82948648" z3="8.50228989">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.12294319" y3="-2.70677129" z3="9.12838178">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.52312065" y3="-3.19247489" z3="7.50425997">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.78689409" y3="-1.35887174" z3="7.27230705">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.31676049" y3="0.50688352" z3="6.26120562">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.50819939" y3="1.0932682" z3="6.74835141">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.90255484" y3="1.24923588" z3="5.66725314">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.64402315" y3="-0.44978279" z3="5.2729936">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.40803005" y3="-1.05652805" z3="4.75958639">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-0.01823045" y3="-1.1636247" z3="5.83558666">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.2304191" y3="0.27875484" z3="4.25391336">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.00941966" y3="0.85733033" z3="4.78907943">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.3804197" y3="1.02243892" z3="3.7017646">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90435748" y3="-0.65481755" z3="3.24847632">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.12675357" y3="-1.23400509" z3="2.71535606">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.51102642" y3="-1.39791201" z3="3.79920466">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.78580677" y3="0.07113042" z3="2.23389476">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.19738253" y3="0.80026609" z3="1.64655986">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.59299408" y3="0.63147487" z3="2.74051141">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.25832337" y3="-0.63073921" z3="1.52252073">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.67487261" y3="-2.29550744" z3="6.46895429">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.1557855" y3="-0.12044941" z3="7.34108569">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.52234293" y3="0.55580691" z3="8.12156797">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.63495772" y3="-1.56558197" z3="8.40008526">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.2339454" y3="0.44947615" z3="12.01793585">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.32143808" y3="0.25874181" z3="11.9667569">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.08775727" y3="1.45227422" z3="12.45986066">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.80095385" y3="-0.29103108" z3="12.71693507">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.59640486" y3="0.34551661" z3="10.63479271">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.03066649" y3="1.10760422" z3="9.96381334">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.48317721" y3="0.56902372" z3="10.68990679">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.79255473" y3="-1.01949385" z3="9.98899671">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.86240547" y3="-1.2612572" z3="9.87669636">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.34844064" y3="-1.80857133" z3="10.63608562">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.12163547" y3="-1.14101804" z3="8.63239509">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.83965262" y3="-0.46615226" z3="8.30619053">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.41320214" y3="-2.04374497" z3="8.04482259">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                              </atomArray>
                              <bondArray>
                                 <bond atomRefs2="a1 a5" order="S"/>
                                 <bond atomRefs2="a1 a2" order="S"/>
                                 <bond atomRefs2="a1 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 a31" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9426,-5.2389,9.2644;-4.856,-5.1972,9.888;-3.2579,-5.9737,9.7243;-4.2352,-5.6297,8.2728;-3.2898,-3.8653,9.1377;-2.3879,-3.9296,8.5066;-2.9704,-3.5021,10.1321;-4.217,-2.8295,8.5023;-5.1229,-2.7068,9.1284;-4.5231,-3.1925,7.5043;-2.7869,-1.3589,7.2723;-1.3168,.5069,6.2612;-.5082,1.0933,6.7484;-1.9026,1.2492,5.6673;-.644,-.4498,5.273;-1.408,-1.0565,4.7596;-.0182,-1.1636,5.8356;.2304,.2788,4.2539;1.0094,.8573,4.7891;-.3804,1.0224,3.7018;.9044,-.6548,3.2485;.1268,-1.234,2.7154;1.511,-1.3979,3.7992;1.7858,.0711,2.2339;1.1974,.8003,1.6466;2.593,.6315,2.7405;2.2583,-.6307,1.5225;-2.6749,-2.2955,6.469;-2.1558,-.1204,7.3411;-2.5223,.5558,8.1216;-3.635,-1.5656,8.4001;-1.2339,.4495,12.0179;-2.3214,.2587,11.9668;-1.0878,1.4523,12.4599;-.801,-.291,12.7169;-.5964,.3455,10.6348;-1.0307,1.1076,9.9638;.4832,.569,10.6899;-.7926,-1.0195,9.989;-1.8624,-1.2613,9.8767;-.3484,-1.8086,10.6361;-.1216,-1.141,8.6324;.8397,-.4662,8.3062;-.4132,-2.0437,8.0448;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603562024658</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">12</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.94324496" y3="-5.23938458" z3="9.26351086">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.85611531" y3="-5.19732016" z3="9.88786885">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.25851732" y3="-5.97466691" z3="9.72268171">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.23686543" y3="-5.62978491" z3="8.2719995">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.28983012" y3="-3.86606989" z3="9.13673071">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.38846952" y3="-3.93061004" z3="8.50483233">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.9693804" y3="-3.50331998" z3="10.13095862">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.21701723" y3="-2.82959209" z3="8.5023554">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.12249942" y3="-2.70683755" z3="9.12907295">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.52389544" y3="-3.19195535" z3="7.5043364">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.78677032" y3="-1.35897699" z3="7.27259129">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.31642078" y3="0.50667913" z3="6.26163351">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.50787963" y3="1.09319325" z3="6.74865452">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.90244736" y3="1.24889669" z3="5.66772704">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.64364087" y3="-0.44996065" z3="5.27342842">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.40758221" y3="-1.05705528" z3="4.76035585">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-0.01744271" y3="-1.16342834" z3="5.83604878">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.2302783" y3="0.27867984" z3="4.25398053">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.0091317" y3="0.8577378" z3="4.78880426">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.38100267" y3="1.02193445" z3="3.70178001">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90441322" y3="-0.65484533" z3="3.24866013">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.12698219" y3="-1.23460671" z3="2.71594906">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.5116095" y3="-1.39742629" z3="3.79945562">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.7852196" y3="0.07122053" z3="2.23362059">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.1962062" y3="0.79964253" z3="1.64599917">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.59205639" y3="0.63238243" z3="2.73987206">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.25815478" y3="-0.63065926" z3="1.52252198">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.67520962" y3="-2.29531404" z3="6.46884048">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.15501784" y3="-0.12080372" z3="7.34178195">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.52144423" y3="0.5554266" z3="8.12234911">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.63458663" y3="-1.56580784" z3="8.40042543">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.23397403" y3="0.45073619" z3="12.01759234">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.32131858" y3="0.25976993" z3="11.96647855">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.08799577" y3="1.45375108" z3="12.45908553">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.80087978" y3="-0.28924932" z3="12.71689775">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.59611672" y3="0.34612291" z3="10.63463478">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.02971729" y3="1.10831959" z3="9.96315563">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.48366191" y3="0.56914269" z3="10.69014992">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.79263112" y3="-1.0190633" z3="9.9892529">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.86255451" y3="-1.26070348" z3="9.87724996">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.34849813" y3="-1.80802827" z3="10.63652802">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.12203057" y3="-1.1409244" z3="8.63248424">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.8395994" y3="-0.46640098" z3="8.30624066">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.41336807" y3="-2.04405911" z3="8.04543072">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                              </atomArray>
                              <bondArray>
                                 <bond atomRefs2="a1 a5" order="S"/>
                                 <bond atomRefs2="a1 a2" order="S"/>
                                 <bond atomRefs2="a1 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 a31" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9432,-5.2394,9.2635;-4.8561,-5.1973,9.8879;-3.2585,-5.9747,9.7227;-4.2369,-5.6298,8.272;-3.2898,-3.8661,9.1367;-2.3885,-3.9306,8.5048;-2.9694,-3.5033,10.131;-4.217,-2.8296,8.5024;-5.1225,-2.7068,9.1291;-4.5239,-3.192,7.5043;-2.7868,-1.359,7.2726;-1.3164,.5067,6.2616;-.5079,1.0932,6.7487;-1.9024,1.2489,5.6677;-.6436,-.45,5.2734;-1.4076,-1.0571,4.7604;-.0174,-1.1634,5.836;.2303,.2787,4.254;1.0091,.8577,4.7888;-.381,1.0219,3.7018;.9044,-.6548,3.2487;.127,-1.2346,2.7159;1.5116,-1.3974,3.7995;1.7852,.0712,2.2336;1.1962,.7996,1.646;2.5921,.6324,2.7399;2.2582,-.6307,1.5225;-2.6752,-2.2953,6.4688;-2.155,-.1208,7.3418;-2.5214,.5554,8.1223;-3.6346,-1.5658,8.4004;-1.234,.4507,12.0176;-2.3213,.2598,11.9665;-1.088,1.4538,12.4591;-.8009,-.2892,12.7169;-.5961,.3461,10.6346;-1.0297,1.1083,9.9632;.4837,.5691,10.6901;-.7926,-1.0191,9.9893;-1.8626,-1.2607,9.8772;-.3485,-1.808,10.6365;-.122,-1.1409,8.6325;.8396,-.4664,8.3062;-.4134,-2.0441,8.0454;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603562150024</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">13</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.94786993" y3="-5.24359607" z3="9.25380979">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.85785861" y3="-5.20158271" z3="9.88244235">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.26325834" y3="-5.98294036" z3="9.70656439">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.24713198" y3="-5.62875213" z3="8.26189814">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.29094248" y3="-3.87167215" z3="9.1299357">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.39218372" y3="-3.93644849" z3="8.49431241">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.9656702" y3="-3.51346022" z3="10.12431707">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.21774131" y3="-2.83030934" z3="8.50295875">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.12038654" y3="-2.70716301" z3="9.13369914">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.52972242" y3="-3.18830221" z3="7.50487841">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.78672835" y3="-1.35990833" z3="7.27397362">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.31501584" y3="0.50481004" z3="6.2642841">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.50838523" y3="1.09441437" z3="6.7506484">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.90339389" y3="1.24428798" z3="5.66937224">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.63931897" y3="-0.45134379" z3="5.27755921">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.40129963" y3="-1.064101" z3="4.76833356">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-0.00787594" y3="-1.1592627" z3="5.84142481">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.22834078" y3="0.27855956" z3="4.25367212">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.00453222" y3="0.86490084" z3="4.78457361">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.38863129" y3="1.01559338" z3="3.69937824">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90654588" y3="-0.65492733" z3="3.25102646">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.13178699" y3="-1.24250716" z3="2.72293558">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.52026303" y3="-1.3907551" z3="3.80375458">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.77974269" y3="0.07263063" z3="2.23046528">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.18421478" y3="0.79455663" z3="1.64138614">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.58423791" y3="0.6413883" z3="2.73199834">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.25535694" y3="-0.62911127" z3="1.52107443">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.67973011" y3="-2.29402359" z3="6.46704381">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.15175451" y3="-0.12353427" z3="7.345311">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.51625753" y3="0.55196114" z3="8.1273574">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.63228722" y3="-1.56779318" z3="8.40323173">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.23228614" y3="0.46299078" z3="12.01542719">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.32016862" y3="0.27380398" z3="11.96463623">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.08476182" y3="1.46765061" z3="12.45269763">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.80074824" y3="-0.27509564" z3="12.71806678">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.59469145" y3="0.35199705" z3="10.63296509">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.02855474" y3="1.11115989" z3="9.9588682">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.48475258" y3="0.57512218" z3="10.68675853">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.79141552" y3="-1.01571143" z3="9.9930707">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.86123061" y3="-1.25845643" z3="9.88288659">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.34611871" y3="-1.80178535" z3="10.64287086">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.12132618" y3="-1.14255617" z3="8.63649387">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.8408223" y3="-0.47010991" z3="8.30787667">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.41338457" y3="-2.04773939" z3="8.05265717">
                                    <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 a7" order="S"/>
                                 <bond atomRefs2="a5 a8" order="S"/>
                                 <bond atomRefs2="a5 a6" order="S"/>
                                 <bond atomRefs2="a8 a31" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9479,-5.2436,9.2538;-4.8579,-5.2016,9.8824;-3.2633,-5.9829,9.7066;-4.2471,-5.6288,8.2619;-3.2909,-3.8717,9.1299;-2.3922,-3.9364,8.4943;-2.9657,-3.5135,10.1243;-4.2177,-2.8303,8.503;-5.1204,-2.7072,9.1337;-4.5297,-3.1883,7.5049;-2.7867,-1.3599,7.274;-1.315,.5048,6.2643;-.5084,1.0944,6.7506;-1.9034,1.2443,5.6694;-.6393,-.4513,5.2776;-1.4013,-1.0641,4.7683;-.0079,-1.1593,5.8414;.2283,.2786,4.2537;1.0045,.8649,4.7846;-.3886,1.0156,3.6994;.9065,-.6549,3.251;.1318,-1.2425,2.7229;1.5203,-1.3908,3.8038;1.7797,.0726,2.2305;1.1842,.7946,1.6414;2.5842,.6414,2.732;2.2554,-.6291,1.5211;-2.6797,-2.294,6.467;-2.1518,-.1235,7.3453;-2.5163,.552,8.1274;-3.6323,-1.5678,8.4032;-1.2323,.463,12.0154;-2.3202,.2738,11.9646;-1.0848,1.4677,12.4527;-.8007,-.2751,12.7181;-.5947,.352,10.633;-1.0286,1.1112,9.9589;.4848,.5751,10.6868;-.7914,-1.0157,9.9931;-1.8612,-1.2585,9.8829;-.3461,-1.8018,10.6429;-.1213,-1.1426,8.6365;.8408,-.4701,8.3079;-.4134,-2.0477,8.0527;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603561549049</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">14</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.94780413" y3="-5.24290466" z3="9.25689704">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.85864588" y3="-5.20014921" z3="9.88414767">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.26352254" y3="-5.98105721" z3="9.71211006">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.2454444" y3="-5.63009159" z3="8.26532205">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.29134247" y3="-3.87090106" z3="9.13150181">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.39208204" y3="-3.93615012" z3="8.49674947">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.96705147" y3="-3.511235" z3="10.12560275">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.21792142" y3="-2.8306898" z3="8.50243115">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.12144224" y3="-2.70764449" z3="9.1319018">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.52834003" y3="-3.18967197" z3="7.50428834">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.78717834" y3="-1.35990521" z3="7.27351364">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.31650248" y3="0.5053879" z3="6.26281186">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.50942399" y3="1.09435366" z3="6.74922887">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.90422039" y3="1.24541357" z3="5.66778417">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.64124391" y3="-0.45107302" z3="5.27608253">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.40350223" y3="-1.06250071" z3="4.76570374">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-0.01126588" y3="-1.16027688" z3="5.83990376">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.22828444" y3="0.27847335" z3="4.25353297">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.00388053" y3="0.86432727" z3="4.78573948">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.38746204" y3="1.01585691" z3="3.69840789">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90777387" y3="-0.65521121" z3="3.25195303">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.13378379" y3="-1.24280237" z3="2.72278101">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.52059757" y3="-1.39099407" z3="3.80567705">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.78258001" y3="0.07205837" z3="2.23258061">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.18784979" y3="0.7931515" z3="1.6416323">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.58566697" y3="0.64170133" z3="2.73539281">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.26015511" y3="-0.6300197" z3="1.52475962">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.67848035" y3="-2.29457639" z3="6.46759228">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.15336056" y3="-0.1226844" z3="7.34400799">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.51900831" y3="0.55326917" z3="8.12517289">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.63307631" y3="-1.56784349" z3="8.40238657">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.22903248" y3="0.45844293" z3="12.01768479">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.31633986" y3="0.26651421" z3="11.96995742">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.0825979" y3="1.46266425" z3="12.45630391">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.79351188" y3="-0.27941895" z3="12.71768843">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.59454839" y3="0.35088149" z3="10.63340677">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.02976888" y3="1.11158743" z3="9.96116646">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.48538222" y3="0.57423743" z3="10.68596333">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.79192081" y3="-1.01581535" z3="9.99139023">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.86195807" y3="-1.25794746" z3="9.88095556">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.3469344" y3="-1.80319382" z3="10.64011147">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.12244718" y3="-1.14055043" z3="8.63422477">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.83969229" y3="-0.46726074" z3="8.30646734">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.41363742" y3="-2.04532927" z3="8.04971806">
                                    <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 a7" order="S"/>
                                 <bond atomRefs2="a5 a8" order="S"/>
                                 <bond atomRefs2="a5 a6" order="S"/>
                                 <bond atomRefs2="a8 a31" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9478,-5.2429,9.2569;-4.8586,-5.2001,9.8841;-3.2635,-5.9811,9.7121;-4.2454,-5.6301,8.2653;-3.2913,-3.8709,9.1315;-2.3921,-3.9362,8.4967;-2.9671,-3.5112,10.1256;-4.2179,-2.8307,8.5024;-5.1214,-2.7076,9.1319;-4.5283,-3.1897,7.5043;-2.7872,-1.3599,7.2735;-1.3165,.5054,6.2628;-.5094,1.0944,6.7492;-1.9042,1.2454,5.6678;-.6412,-.4511,5.2761;-1.4035,-1.0625,4.7657;-.0113,-1.1603,5.8399;.2283,.2785,4.2535;1.0039,.8643,4.7857;-.3875,1.0159,3.6984;.9078,-.6552,3.252;.1338,-1.2428,2.7228;1.5206,-1.391,3.8057;1.7826,.0721,2.2326;1.1878,.7932,1.6416;2.5857,.6417,2.7354;2.2602,-.63,1.5248;-2.6785,-2.2946,6.4676;-2.1534,-.1227,7.344;-2.519,.5533,8.1252;-3.6331,-1.5678,8.4024;-1.229,.4584,12.0177;-2.3163,.2665,11.97;-1.0826,1.4627,12.4563;-.7935,-.2794,12.7177;-.5945,.3509,10.6334;-1.0298,1.1116,9.9612;.4854,.5742,10.686;-.7919,-1.0158,9.9914;-1.862,-1.2579,9.881;-.3469,-1.8032,10.6401;-.1224,-1.1406,8.6342;.8397,-.4673,8.3065;-.4136,-2.0453,8.0497;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603562083305</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">15</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.94601768" y3="-5.24179164" z3="9.25845547">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.8577469" y3="-5.19955267" z3="9.88447085">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.26158784" y3="-5.97895414" z3="9.71504401">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.24193227" y3="-5.62988282" z3="8.26671787">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.290773" y3="-3.86920963" z3="9.13309682">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.39064964" y3="-3.93393121" z3="8.49947196">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.96801757" y3="-3.50868695" z3="10.12740331">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.2175919" y3="-2.83022524" z3="8.50231452">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.12176479" y3="-2.70728456" z3="9.1308725">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.52682429" y3="-3.19027138" z3="7.50417657">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.78689734" y3="-1.35958242" z3="7.27323102">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.31585067" y3="0.50559474" z3="6.26287989">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.50832972" y3="1.09379054" z3="6.74951293">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.90313108" y3="1.2463055" z3="5.66834699">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.64142572" y3="-0.45082572" z3="5.27556062">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.40423419" y3="-1.06112326" z3="4.76464363">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-0.01227896" y3="-1.16114351" z3="5.83889814">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.22896046" y3="0.2785333" z3="4.25361806">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.00577812" y3="0.86233339" z3="4.78627061">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.38570135" y3="1.01770197" z3="3.6996947">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90634067" y3="-0.65502802" z3="3.25051558">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.13103085" y3="-1.24012909" z3="2.72057483">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.51765337" y3="-1.39296615" z3="3.80298824">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.78253567" y3="0.07192448" z3="2.23212759">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.18935924" y3="0.79548363" z3="1.64271382">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.58715812" y3="0.63870328" z3="2.73562406">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.25814193" y3="-0.63000483" z3="1.52287478">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.67766052" y3="-2.29465026" z3="6.46775562">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.15329195" y3="-0.12235461" z3="7.34365093">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.51895348" y3="0.55360358" z3="8.12479724">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.63351823" y3="-1.56708615" z3="8.40171736">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.2313886" y3="0.45676105" z3="12.01737657">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.3188386" y3="0.26578039" z3="11.9680114">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.08480149" y3="1.46059951" z3="12.45678567">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.79745965" y3="-0.28196109" z3="12.71754432">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.59532768" y3="0.34955461" z3="10.63381506">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.02992324" y3="1.11039757" z3="9.9615587">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.48441803" y3="0.57283586" z3="10.68741515">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.79222445" y3="-1.01685834" z3="9.99113658">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.86214773" y3="-1.25899968" z3="9.88026679">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.34740969" y3="-1.80443484" z3="10.63959643">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.12219911" y3="-1.14113548" z3="8.63424942">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.83986667" y3="-0.46771402" z3="8.30689338">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.41361226" y3="-2.04546065" z3="8.0490555">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                              </atomArray>
                              <bondArray>
                                 <bond atomRefs2="a1 a5" order="S"/>
                                 <bond atomRefs2="a1 a2" order="S"/>
                                 <bond atomRefs2="a1 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 a31" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.946,-5.2418,9.2585;-4.8577,-5.1996,9.8845;-3.2616,-5.979,9.715;-4.2419,-5.6299,8.2667;-3.2908,-3.8692,9.1331;-2.3906,-3.9339,8.4995;-2.968,-3.5087,10.1274;-4.2176,-2.8302,8.5023;-5.1218,-2.7073,9.1309;-4.5268,-3.1903,7.5042;-2.7869,-1.3596,7.2732;-1.3159,.5056,6.2629;-.5083,1.0938,6.7495;-1.9031,1.2463,5.6683;-.6414,-.4508,5.2756;-1.4042,-1.0611,4.7646;-.0123,-1.1611,5.8389;.229,.2785,4.2536;1.0058,.8623,4.7863;-.3857,1.0177,3.6997;.9063,-.655,3.2505;.131,-1.2401,2.7206;1.5177,-1.393,3.803;1.7825,.0719,2.2321;1.1894,.7955,1.6427;2.5872,.6387,2.7356;2.2581,-.63,1.5229;-2.6777,-2.2947,6.4678;-2.1533,-.1224,7.3437;-2.519,.5536,8.1248;-3.6335,-1.5671,8.4017;-1.2314,.4568,12.0174;-2.3188,.2658,11.968;-1.0848,1.4606,12.4568;-.7975,-.282,12.7175;-.5953,.3496,10.6338;-1.0299,1.1104,9.9616;.4844,.5728,10.6874;-.7922,-1.0169,9.9911;-1.8621,-1.259,9.8803;-.3474,-1.8044,10.6396;-.1222,-1.1411,8.6342;.8399,-.4677,8.3069;-.4136,-2.0455,8.0491;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603562297713</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">16</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.94371004" y3="-5.24069015" z3="9.25954831">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.85587274" y3="-5.19908931" z3="9.88495591">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.25892902" y3="-5.97710197" z3="9.716798">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.23861964" y3="-5.62932392" z3="8.26774224">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.28959337" y3="-3.8675773" z3="9.13419574">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.38900994" y3="-3.93172925" z3="8.50117694">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.96778118" y3="-3.50652545" z3="10.12859807">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.21684578" y3="-2.82956393" z3="8.50245904">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.12135859" y3="-2.70689011" z3="9.13057225">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.52539209" y3="-3.19037372" z3="7.50440192">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.78655511" y3="-1.35876409" z3="7.2730404">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.31503722" y3="0.50628199" z3="6.26289708">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.50692352" y3="1.09343036" z3="6.74984054">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.90145599" y3="1.24792049" z3="5.66862719">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.64158075" y3="-0.45039357" z3="5.27517459">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.40501755" y3="-1.05977229" z3="4.76408824">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-0.01313459" y3="-1.16162349" z3="5.83817287">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.22941978" y3="0.27846878" z3="4.25339219">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.00741389" y3="0.86066408" z3="4.78610803">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.38440555" y3="1.0190261" z3="3.7003712">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90477238" y3="-0.65538348" z3="3.2491742">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.12819791" y3="-1.23872434" z3="2.7191013">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.51509715" y3="-1.39485953" z3="3.80072838">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.78170911" y3="0.07094567" z3="2.23096716">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.18947993" y3="0.79608518" z3="1.64248451">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.58761256" y3="0.63587619" z3="2.73455122">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.25569846" y3="-0.63122036" z3="1.52084091">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.67690697" y3="-2.29411736" z3="6.46793461">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.15327655" y3="-0.12138059" z3="7.34323111">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.51889174" y3="0.55459843" z3="8.1243867">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.63354669" y3="-1.56610456" z3="8.40136669">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.23560503" y3="0.45477966" z3="12.01668678">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.323136" y3="0.26521491" z3="11.96406482">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.08896676" y3="1.45813836" z3="12.45717964">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.80461965" y3="-0.28494385" z3="12.71758914">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.59571163" y3="0.34764737" z3="10.63484711">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.02744361" y3="1.1094617" z3="9.96169932">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.48424753" y3="0.56959582" z3="10.69174737">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.79270809" y3="-1.01818095" z3="9.99093267">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.86272922" y3="-1.25948645" z3="9.87878376">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.349155" y3="-1.80664862" z3="10.63927504">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.1217002" y3="-1.14174634" z3="8.63449686">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.84050155" y3="-0.4681351" z3="8.30799981">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.41315794" y3="-2.04542069" z3="8.04833723">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                              </atomArray>
                              <bondArray>
                                 <bond atomRefs2="a1 a5" order="S"/>
                                 <bond atomRefs2="a1 a2" order="S"/>
                                 <bond atomRefs2="a1 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 a31" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9437,-5.2407,9.2595;-4.8559,-5.1991,9.885;-3.2589,-5.9771,9.7168;-4.2386,-5.6293,8.2677;-3.2896,-3.8676,9.1342;-2.389,-3.9317,8.5012;-2.9678,-3.5065,10.1286;-4.2168,-2.8296,8.5025;-5.1214,-2.7069,9.1306;-4.5254,-3.1904,7.5044;-2.7866,-1.3588,7.273;-1.315,.5063,6.2629;-.5069,1.0934,6.7498;-1.9015,1.2479,5.6686;-.6416,-.4504,5.2752;-1.405,-1.0598,4.7641;-.0131,-1.1616,5.8382;.2294,.2785,4.2534;1.0074,.8607,4.7861;-.3844,1.019,3.7004;.9048,-.6554,3.2492;.1282,-1.2387,2.7191;1.5151,-1.3949,3.8007;1.7817,.0709,2.231;1.1895,.7961,1.6425;2.5876,.6359,2.7346;2.2557,-.6312,1.5208;-2.6769,-2.2941,6.4679;-2.1533,-.1214,7.3432;-2.5189,.5546,8.1244;-3.6335,-1.5661,8.4014;-1.2356,.4548,12.0167;-2.3231,.2652,11.9641;-1.089,1.4581,12.4572;-.8046,-.2849,12.7176;-.5957,.3476,10.6348;-1.0274,1.1095,9.9617;.4842,.5696,10.6917;-.7927,-1.0182,9.9909;-1.8627,-1.2595,9.8788;-.3492,-1.8066,10.6393;-.1217,-1.1417,8.6345;.8405,-.4681,8.308;-.4132,-2.0454,8.0483;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603562299717</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">17</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.94532902" y3="-5.24085689" z3="9.25950244">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.85739352" y3="-5.198611" z3="9.88502528">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.26093061" y3="-5.977631" z3="9.71676372">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.24061316" y3="-5.62945059" z3="8.26777502">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.29040911" y3="-3.86814848" z3="9.1339116">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.3899343" y3="-3.93287728" z3="8.50078468">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.96827597" y3="-3.50715803" z3="10.12824686">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.21717352" y3="-2.82967122" z3="8.50220542">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.12169455" y3="-2.70668631" z3="9.13025858">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.52580233" y3="-3.19024117" z3="7.50406925">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.78628473" y3="-1.35920504" z3="7.2731047">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.31505506" y3="0.50591446" z3="6.2627756">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.50724432" y3="1.09361332" z3="6.74954313">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.90192355" y3="1.24705522" z3="5.66836487">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.64112527" y3="-0.45065344" z3="5.27526604">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.40423251" y3="-1.06075097" z3="4.76455951">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-0.01204177" y3="-1.16118966" z3="5.83841877">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.22913681" y3="0.27846634" z3="4.25304139">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.00650732" y3="0.86181445" z3="4.78539008">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.38545642" y3="1.01802324" z3="3.69955736">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90551451" y3="-0.6552613" z3="3.24941193">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.1296135" y3="-1.23996012" z3="2.71987114">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.516847" y3="-1.39355158" z3="3.80141028">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.78138769" y3="0.07144228" z3="2.23056527">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.18813243" y3="0.79530573" z3="1.64157106">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.5865603" y3="0.63785867" z3="2.7336299">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.25626881" y3="-0.63062794" z3="1.52095316">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.67656395" y3="-2.29460552" z3="6.46804402">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.15294238" y3="-0.12184044" z3="7.34332429">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.51875877" y3="0.55421353" z3="8.12431564">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.63336869" y3="-1.56643077" z3="8.40133291">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.23442011" y3="0.45476551" z3="12.01742214">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.32187477" y3="0.2643383" z3="11.9659706">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.08813316" y3="1.45823473" z3="12.45777712">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.80209848" y3="-0.28465041" z3="12.71786165">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.59599889" y3="0.34820092" z3="10.63488188">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.02921072" y3="1.10960319" z3="9.9623429">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.48374487" y3="0.57111125" z3="10.69047784">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.79240521" y3="-1.01776132" z3="9.9910952">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.86226974" y3="-1.25974236" z3="9.87934688">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.34811561" y3="-1.80583701" z3="10.63931061">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.12161765" y3="-1.14111894" z3="8.63452325">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.84038117" y3="-0.46724775" z3="8.30793789">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.41271602" y3="-2.04505481" z3="8.04855343">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                              </atomArray>
                              <bondArray>
                                 <bond atomRefs2="a1 a5" order="S"/>
                                 <bond atomRefs2="a1 a2" order="S"/>
                                 <bond atomRefs2="a1 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 a31" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9453,-5.2409,9.2595;-4.8574,-5.1986,9.885;-3.2609,-5.9776,9.7168;-4.2406,-5.6295,8.2678;-3.2904,-3.8681,9.1339;-2.3899,-3.9329,8.5008;-2.9683,-3.5072,10.1282;-4.2172,-2.8297,8.5022;-5.1217,-2.7067,9.1303;-4.5258,-3.1902,7.5041;-2.7863,-1.3592,7.2731;-1.3151,.5059,6.2628;-.5072,1.0936,6.7495;-1.9019,1.2471,5.6684;-.6411,-.4507,5.2753;-1.4042,-1.0608,4.7646;-.012,-1.1612,5.8384;.2291,.2785,4.253;1.0065,.8618,4.7854;-.3855,1.018,3.6996;.9055,-.6553,3.2494;.1296,-1.24,2.7199;1.5168,-1.3936,3.8014;1.7814,.0714,2.2306;1.1881,.7953,1.6416;2.5866,.6379,2.7336;2.2563,-.6306,1.521;-2.6766,-2.2946,6.468;-2.1529,-.1218,7.3433;-2.5188,.5542,8.1243;-3.6334,-1.5664,8.4013;-1.2344,.4548,12.0174;-2.3219,.2643,11.966;-1.0881,1.4582,12.4578;-.8021,-.2847,12.7179;-.596,.3482,10.6349;-1.0292,1.1096,9.9623;.4837,.5711,10.6905;-.7924,-1.0178,9.9911;-1.8623,-1.2597,9.8793;-.3481,-1.8058,10.6393;-.1216,-1.1411,8.6345;.8404,-.4672,8.3079;-.4127,-2.0451,8.0486;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603562341915</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">18</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.94620463" y3="-5.24130603" z3="9.25774637">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.85831711" y3="-5.19921941" z3="9.88320433">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.26205952" y3="-5.97856613" z3="9.71458739">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.24150288" y3="-5.62916888" z3="8.2657465">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.29088584" y3="-3.86869379" z3="9.13307327">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.39045003" y3="-3.93327638" z3="8.49987925">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.96861277" y3="-3.50843654" z3="10.1276221">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.21736031" y3="-2.82955295" z3="8.50206533">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.12164541" y3="-2.70641011" z3="9.13040887">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.5264272" y3="-3.18954364" z3="7.50387271">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.78613041" y3="-1.3592537" z3="7.27319404">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.31445347" y3="0.5054329" z3="6.26297647">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.50756868" y3="1.09454619" z3="6.74955059">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.90210701" y3="1.24528794" z3="5.66771936">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.6389501" y3="-0.45115448" z3="5.27653175">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.40095765" y3="-1.06444069" z3="4.76799816">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-0.00706613" y3="-1.15861346" z3="5.8404843">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.22796452" y3="0.27841998" z3="4.25177448">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.00349172" y3="0.86629139" z3="4.78192731">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.38980761" y3="1.01407444" z3="3.69657518">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90724905" y3="-0.65559382" z3="3.25035196">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.13323069" y3="-1.24518951" z3="2.72344024">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.52225835" y3="-1.38961202" z3="3.80403091">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.77901373" y3="0.07162246" z3="2.22831936">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.18208542" y3="0.79111862" z3="1.63764638">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.58232221" y3="0.64303472" z3="2.72875738">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.25613473" y3="-0.6306769" z3="1.52043571">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.67735407" y3="-2.2941683" z3="6.46754743">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.15185159" y3="-0.12242893" z3="7.34387246">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.51738302" y3="0.55364717" z3="8.1249862">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.63296968" y3="-1.56654725" z3="8.40155137">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.23419306" y3="0.45569655" z3="12.01800749">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.3215618" y3="0.26496358" z3="11.9670564">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.08799193" y3="1.45931872" z3="12.4580321">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.80138462" y3="-0.28334934" z3="12.71844203">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.59613215" y3="0.34885909" z3="10.63532629">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.02939686" y3="1.11020254" z3="9.96263626">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.48369775" y3="0.57172634" z3="10.6907203">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.79263692" y3="-1.01726783" z3="9.99189428">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.8625734" y3="-1.25920787" z3="9.8800433">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.34846703" y3="-1.80525773" z3="10.6404365">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.12159967" y3="-1.14097415" z3="8.6354273">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.8405737" y3="-0.46727127" z3="8.30895004">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.41239629" y3="-2.04524616" z3="8.04985989">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                              </atomArray>
                              <bondArray>
                                 <bond atomRefs2="a1 a5" order="S"/>
                                 <bond atomRefs2="a1 a2" order="S"/>
                                 <bond atomRefs2="a1 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 a31" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9462,-5.2413,9.2577;-4.8583,-5.1992,9.8832;-3.2621,-5.9786,9.7146;-4.2415,-5.6292,8.2657;-3.2909,-3.8687,9.1331;-2.3905,-3.9333,8.4999;-2.9686,-3.5084,10.1276;-4.2174,-2.8296,8.5021;-5.1216,-2.7064,9.1304;-4.5264,-3.1895,7.5039;-2.7861,-1.3593,7.2732;-1.3145,.5054,6.263;-.5076,1.0945,6.7496;-1.9021,1.2453,5.6677;-.639,-.4512,5.2765;-1.401,-1.0644,4.768;-.0071,-1.1586,5.8405;.228,.2784,4.2518;1.0035,.8663,4.7819;-.3898,1.0141,3.6966;.9072,-.6556,3.2504;.1332,-1.2452,2.7234;1.5223,-1.3896,3.804;1.779,.0716,2.2283;1.1821,.7911,1.6376;2.5823,.643,2.7288;2.2561,-.6307,1.5204;-2.6774,-2.2942,6.4675;-2.1519,-.1224,7.3439;-2.5174,.5536,8.125;-3.633,-1.5665,8.4016;-1.2342,.4557,12.018;-2.3216,.265,11.9671;-1.088,1.4593,12.458;-.8014,-.2833,12.7184;-.5961,.3489,10.6353;-1.0294,1.1102,9.9626;.4837,.5717,10.6907;-.7926,-1.0173,9.9919;-1.8626,-1.2592,9.88;-.3485,-1.8053,10.6404;-.1216,-1.141,8.6354;.8406,-.4673,8.309;-.4124,-2.0452,8.0499;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603562260183</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">19</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.94577844" y3="-5.24068721" z3="9.25939222">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.85787859" y3="-5.19829607" z3="9.88485046">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.26153622" y3="-5.97758223" z3="9.71669126">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.24106124" y3="-5.62922079" z3="8.26764313">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.29062212" y3="-3.86808321" z3="9.13385678">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.3901203" y3="-3.93294754" z3="8.50078658">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.96850095" y3="-3.50715043" z3="10.12821545">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.21718182" y3="-2.82945777" z3="8.50209491">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.12172843" y3="-2.70634601" z3="9.13008509">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.52580036" y3="-3.18998163" z3="7.50393967">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.78598914" y3="-1.35917683" z3="7.27310876">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.31483559" y3="0.50591956" z3="6.26260078">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.50726782" y3="1.09399417" z3="6.74932284">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.90183063" y3="1.24671501" z3="5.66787708">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.64047518" y3="-0.45074095" z3="5.27546389">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.40326971" y3="-1.06184782" z3="4.76550438">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-0.01052912" y3="-1.16032186" z3="5.83886854">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.22871412" y3="0.2784328" z3="4.25236436">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.00548073" y3="0.86328142" z3="4.78395181">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.38690391" y3="1.01667857" z3="3.69827651">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90604355" y3="-0.65545088" z3="3.24952012">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.13077787" y3="-1.24187928" z3="2.72097293">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.51868005" y3="-1.39221597" z3="3.80210378">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.7804242" y3="0.07136521" z3="2.22947275">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.18582619" y3="0.79355033" z3="1.6397836">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.58486899" y3="0.63967747" z3="2.73155222">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.25617434" y3="-0.63083172" z3="1.52057069">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.67611542" y3="-2.29472512" z3="6.46821145">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.15273834" y3="-0.12174065" z3="7.34319942">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.51863469" y3="0.55438996" z3="8.1240874">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.63320117" y3="-1.56629214" z3="8.40126606">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.23488767" y3="0.45412102" z3="12.01788402">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.32231966" y3="0.26359507" z3="11.96625116">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.08874547" y3="1.4574859" z3="12.4585317">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.80257258" y3="-0.28544485" z3="12.71817362">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.5962844" y3="0.34799353" z3="10.63538965">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.0295158" y3="1.10950417" z3="9.96298541">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.48342493" y3="0.57103189" z3="10.69118091">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.79243959" y3="-1.01783806" z3="9.99124731">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.86225958" y3="-1.25987825" z3="9.87922598">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.34822535" y3="-1.80602394" z3="10.63937425">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.12136336" y3="-1.14086772" z3="8.63479297">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.84057887" y3="-0.46678389" z3="8.30849421">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.41225587" y3="-2.04468958" z3="8.04857593">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                              </atomArray>
                              <bondArray>
                                 <bond atomRefs2="a1 a5" order="S"/>
                                 <bond atomRefs2="a1 a2" order="S"/>
                                 <bond atomRefs2="a1 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 a31" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9458,-5.2407,9.2594;-4.8579,-5.1983,9.8849;-3.2615,-5.9776,9.7167;-4.2411,-5.6292,8.2676;-3.2906,-3.8681,9.1339;-2.3901,-3.9329,8.5008;-2.9685,-3.5072,10.1282;-4.2172,-2.8295,8.5021;-5.1217,-2.7063,9.1301;-4.5258,-3.19,7.5039;-2.786,-1.3592,7.2731;-1.3148,.5059,6.2626;-.5073,1.094,6.7493;-1.9018,1.2467,5.6679;-.6405,-.4507,5.2755;-1.4033,-1.0618,4.7655;-.0105,-1.1603,5.8389;.2287,.2784,4.2524;1.0055,.8633,4.784;-.3869,1.0167,3.6983;.906,-.6555,3.2495;.1308,-1.2419,2.721;1.5187,-1.3922,3.8021;1.7804,.0714,2.2295;1.1858,.7936,1.6398;2.5849,.6397,2.7316;2.2562,-.6308,1.5206;-2.6761,-2.2947,6.4682;-2.1527,-.1217,7.3432;-2.5186,.5544,8.1241;-3.6332,-1.5663,8.4013;-1.2349,.4541,12.0179;-2.3223,.2636,11.9663;-1.0887,1.4575,12.4585;-.8026,-.2854,12.7182;-.5963,.348,10.6354;-1.0295,1.1095,9.963;.4834,.571,10.6912;-.7924,-1.0178,9.9912;-1.8623,-1.2599,9.8792;-.3482,-1.806,10.6394;-.1214,-1.1409,8.6348;.8406,-.4668,8.3085;-.4123,-2.0447,8.0486;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603562336102</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">20</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.94405698" y3="-5.24076833" z3="9.25972594">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.85657663" y3="-5.19909382" z3="9.88462656">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.25947499" y3="-5.97706412" z3="9.71749394">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.23840824" y3="-5.62960702" z3="8.2678158">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.28995794" y3="-3.86762668" z3="9.13450069">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.38910558" y3="-3.93179457" z3="8.50184521">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.9685555" y3="-3.50645058" z3="10.12900549">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.21703439" y3="-2.82971961" z3="8.50230068">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.12176581" y3="-2.70697223" z3="9.13009458">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.52524221" y3="-3.19067262" z3="7.50417955">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.78663222" y3="-1.35895036" z3="7.27297893">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.31531975" y3="0.50610693" z3="6.26271964">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.50741353" y3="1.09361335" z3="6.74957168">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.90201895" y3="1.24741398" z3="5.66834952">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.64153813" y3="-0.45048978" z3="5.27513341">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.40478235" y3="-1.06005333" z3="4.76396161">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-0.01299748" y3="-1.16154981" z3="5.83824338">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.22945437" y3="0.2785108" z3="4.25343838">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.00730389" y3="0.86084372" z3="4.78624727">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.38442863" y3="1.01896961" z3="3.70032511">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90506364" y3="-0.65525179" z3="3.24930821">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.12862323" y3="-1.23864177" z3="2.71907434">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.5153601" y3="-1.39469888" z3="3.80094974">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.7821285" y3="0.0711921" z3="2.23128441">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.18998103" y3="0.79643097" z3="1.64284696">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.58801449" y3="0.63602682" z3="2.73500666">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.25615241" y3="-0.63088955" z3="1.52111438">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.6768855" y3="-2.29429646" z3="6.46791561">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.1533802" y3="-0.12160359" z3="7.34315153">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.51910232" y3="0.55442613" z3="8.12421995">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.63370815" y3="-1.56626986" z3="8.40123881">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.23441051" y3="0.45462888" z3="12.01711891">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.32188419" y3="0.26468987" z3="11.96554499">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.08771865" y3="1.45797203" z3="12.45761391">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.80248787" y3="-0.28501348" z3="12.71746669">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.59580641" y3="0.34787826" z3="10.6346964">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.02850567" y3="1.10953949" z3="9.96207747">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.4840521" y3="0.57028221" z3="10.69057287">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.79271017" y3="-1.01797158" z3="9.99082558">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.86269391" y3="-1.2594859" z3="9.87894668">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.34882917" y3="-1.80631313" z3="10.63905443">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.12187947" y3="-1.14149289" z3="8.63428403">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.84023041" y3="-0.46781673" z3="8.30768921">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.41330557" y3="-2.04520736" z3="8.04819217">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                              </atomArray>
                              <bondArray>
                                 <bond atomRefs2="a1 a5" order="S"/>
                                 <bond atomRefs2="a1 a2" order="S"/>
                                 <bond atomRefs2="a1 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 a31" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9441,-5.2408,9.2597;-4.8566,-5.1991,9.8846;-3.2595,-5.9771,9.7175;-4.2384,-5.6296,8.2678;-3.29,-3.8676,9.1345;-2.3891,-3.9318,8.5018;-2.9686,-3.5065,10.129;-4.217,-2.8297,8.5023;-5.1218,-2.707,9.1301;-4.5252,-3.1907,7.5042;-2.7866,-1.359,7.273;-1.3153,.5061,6.2627;-.5074,1.0936,6.7496;-1.902,1.2474,5.6683;-.6415,-.4505,5.2751;-1.4048,-1.0601,4.764;-.013,-1.1615,5.8382;.2295,.2785,4.2534;1.0073,.8608,4.7862;-.3844,1.019,3.7003;.9051,-.6553,3.2493;.1286,-1.2386,2.7191;1.5154,-1.3947,3.8009;1.7821,.0712,2.2313;1.19,.7964,1.6428;2.588,.636,2.735;2.2562,-.6309,1.5211;-2.6769,-2.2943,6.4679;-2.1534,-.1216,7.3432;-2.5191,.5544,8.1242;-3.6337,-1.5663,8.4012;-1.2344,.4546,12.0171;-2.3219,.2647,11.9655;-1.0877,1.458,12.4576;-.8025,-.285,12.7175;-.5958,.3479,10.6347;-1.0285,1.1095,9.9621;.4841,.5703,10.6906;-.7927,-1.018,9.9908;-1.8627,-1.2595,9.8789;-.3488,-1.8063,10.6391;-.1219,-1.1415,8.6343;.8402,-.4678,8.3077;-.4133,-2.0452,8.0482;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603562314024</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">21</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.94534308" y3="-5.24092422" z3="9.2594509">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.85752859" y3="-5.1987802" z3="9.88480135">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.26096381" y3="-5.97764742" z3="9.7168199">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.24040444" y3="-5.62951862" z3="8.26766047">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.29052533" y3="-3.86815169" z3="9.13400425">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.38992817" y3="-3.93279566" z3="8.50104429">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.96861229" y3="-3.50713728" z3="10.12840265">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.21726443" y3="-2.82975934" z3="8.50212026">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.12187657" y3="-2.70679244" z3="9.13004636">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.52574193" y3="-3.19040922" z3="7.50396648">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.78632558" y3="-1.35928699" z3="7.27309042">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.3151721" y3="0.50592401" z3="6.26276141">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.50733795" y3="1.09353622" z3="6.74960325">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.90193664" y3="1.24715006" z3="5.66834658">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.64124385" y3="-0.45063073" z3="5.2752419">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.40434918" y3="-1.06064791" z3="4.76443399">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-0.01224542" y3="-1.1612507" z3="5.83838072">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.22913738" y3="0.27852008" z3="4.25313922">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.00649154" y3="0.86178423" z3="4.78560117">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.38537091" y3="1.01815344" z3="3.69966398">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90555993" y3="-0.65515633" z3="3.2494923">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.1296812" y3="-1.23974905" z3="2.71980987">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.51678138" y3="-1.39353837" z3="3.8014852">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.78159527" y3="0.07158617" z3="2.23081214">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.18845258" y3="0.79552047" z3="1.64180211">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.58672308" y3="0.63792106" z3="2.73402474">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.25654064" y3="-0.63044288" z3="1.52120448">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.67634928" y3="-2.2947901" z3="6.4681794">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.15319382" y3="-0.12181517" z3="7.34321805">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.51914537" y3="0.55425565" z3="8.12413319">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.63352115" y3="-1.56649059" z3="8.40124465">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.23380246" y3="0.45501054" z3="12.01748131">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.3212612" y3="0.26444506" z3="11.96651412">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.08744998" y3="1.45854582" z3="12.45766396">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.80108553" y3="-0.28426982" z3="12.71782591">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.59592358" y3="0.34836822" z3="10.63468427">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.02941939" y3="1.10971074" z3="9.9622258">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.4838536" y3="0.57131157" z3="10.6898536">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.79251561" y3="-1.0176557" z3="9.9910776">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.86242009" y3="-1.25954261" z3="9.87938237">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.34828244" y3="-1.8057132" z3="10.63937779">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.12178067" y3="-1.14122657" z3="8.63449426">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.84030381" y3="-0.4675166" z3="8.30783243">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.41306474" y3="-2.04511014" z3="8.04855844">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                              </atomArray>
                              <bondArray>
                                 <bond atomRefs2="a1 a5" order="S"/>
                                 <bond atomRefs2="a1 a2" order="S"/>
                                 <bond atomRefs2="a1 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 a31" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9453,-5.2409,9.2595;-4.8575,-5.1988,9.8848;-3.261,-5.9776,9.7168;-4.2404,-5.6295,8.2677;-3.2905,-3.8682,9.134;-2.3899,-3.9328,8.501;-2.9686,-3.5071,10.1284;-4.2173,-2.8298,8.5021;-5.1219,-2.7068,9.13;-4.5257,-3.1904,7.504;-2.7863,-1.3593,7.2731;-1.3152,.5059,6.2628;-.5073,1.0935,6.7496;-1.9019,1.2472,5.6683;-.6412,-.4506,5.2752;-1.4043,-1.0606,4.7644;-.0122,-1.1613,5.8384;.2291,.2785,4.2531;1.0065,.8618,4.7856;-.3854,1.0182,3.6997;.9056,-.6552,3.2495;.1297,-1.2397,2.7198;1.5168,-1.3935,3.8015;1.7816,.0716,2.2308;1.1885,.7955,1.6418;2.5867,.6379,2.734;2.2565,-.6304,1.5212;-2.6763,-2.2948,6.4682;-2.1532,-.1218,7.3432;-2.5191,.5543,8.1241;-3.6335,-1.5665,8.4012;-1.2338,.455,12.0175;-2.3213,.2644,11.9665;-1.0874,1.4585,12.4577;-.8011,-.2843,12.7178;-.5959,.3484,10.6347;-1.0294,1.1097,9.9622;.4839,.5713,10.6899;-.7925,-1.0177,9.9911;-1.8624,-1.2595,9.8794;-.3483,-1.8057,10.6394;-.1218,-1.1412,8.6345;.8403,-.4675,8.3078;-.4131,-2.0451,8.0486;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603562341215</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">22</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.94572574" y3="-5.24099646" z3="9.25898593">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.85774872" y3="-5.19873529" z3="9.88457349">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.261415" y3="-5.9779759" z3="9.71604957">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.24113575" y3="-5.62933798" z3="8.2671946">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.29059369" y3="-3.86836278" z3="9.13363123">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.39017712" y3="-3.93310393" z3="8.50042148">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.96832938" y3="-3.50761611" z3="10.12801214">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.21725014" y3="-2.82962507" z3="8.50220299">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.12166302" y3="-2.7065681" z3="9.13039279">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.52608458" y3="-3.18999033" z3="7.50406114">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.786232" y3="-1.35923067" z3="7.27316034">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.31497541" y3="0.50577551" z3="6.26276504">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.50750166" y3="1.09400186" z3="6.74945065">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.90213226" y3="1.24643721" z3="5.66804174">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.64047842" y3="-0.45080692" z3="5.27564515">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.40320295" y3="-1.06191303" z3="4.76557005">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-0.0105493" y3="-1.16037453" z3="5.83908877">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.22880662" y3="0.27844757" z3="4.25268184">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.00560518" y3="0.86316097" z3="4.78439475">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.38672543" y3="1.01682678" z3="3.69865241">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90608988" y3="-0.65537984" z3="3.24974741">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.13076862" y3="-1.2415609" z3="2.72098422">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.51851336" y3="-1.39237815" z3="3.80228236">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.78075572" y3="0.07146212" z3="2.22995354">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.18641854" y3="0.79402254" z3="1.64044849">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.5853746" y3="0.63936511" z3="2.73223173">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.25630056" y3="-0.63068479" z3="1.52086718">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.67673286" y3="-2.29451013" z3="6.4679809">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.15270045" y3="-0.12199839" z3="7.34343067">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.51847027" y3="0.55408564" z3="8.1244243">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.63323159" y3="-1.5664753" z3="8.40144002">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.23421001" y3="0.45488275" z3="12.01767708">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.32159965" y3="0.26410373" z3="11.96658926">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.08810157" y3="1.45842071" z3="12.45793403">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.80142682" y3="-0.28433144" z3="12.71800627">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.59612833" y3="0.34841603" z3="10.63497294">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.02962287" y3="1.10974334" z3="9.96250033">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.48360933" y3="0.57151195" z3="10.69032011">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.79242189" y3="-1.01760383" z3="9.99126648">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.86228645" y3="-1.25968821" z3="9.87951594">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.34805255" y3="-1.80561771" z3="10.63954713">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.12157449" y3="-1.14097054" z3="8.63470724">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.84042405" y3="-0.46708179" z3="8.30815972">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.41258197" y3="-2.04496188" z3="8.04879581">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                              </atomArray>
                              <bondArray>
                                 <bond atomRefs2="a1 a5" order="S"/>
                                 <bond atomRefs2="a1 a2" order="S"/>
                                 <bond atomRefs2="a1 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 a31" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9457,-5.241,9.259;-4.8577,-5.1987,9.8846;-3.2614,-5.978,9.716;-4.2411,-5.6293,8.2672;-3.2906,-3.8684,9.1336;-2.3902,-3.9331,8.5004;-2.9683,-3.5076,10.128;-4.2173,-2.8296,8.5022;-5.1217,-2.7066,9.1304;-4.5261,-3.19,7.5041;-2.7862,-1.3592,7.2732;-1.315,.5058,6.2628;-.5075,1.094,6.7495;-1.9021,1.2464,5.668;-.6405,-.4508,5.2756;-1.4032,-1.0619,4.7656;-.0105,-1.1604,5.8391;.2288,.2784,4.2527;1.0056,.8632,4.7844;-.3867,1.0168,3.6987;.9061,-.6554,3.2497;.1308,-1.2416,2.721;1.5185,-1.3924,3.8023;1.7808,.0715,2.23;1.1864,.794,1.6404;2.5854,.6394,2.7322;2.2563,-.6307,1.5209;-2.6767,-2.2945,6.468;-2.1527,-.122,7.3434;-2.5185,.5541,8.1244;-3.6332,-1.5665,8.4014;-1.2342,.4549,12.0177;-2.3216,.2641,11.9666;-1.0881,1.4584,12.4579;-.8014,-.2843,12.718;-.5961,.3484,10.635;-1.0296,1.1097,9.9625;.4836,.5715,10.6903;-.7924,-1.0176,9.9913;-1.8623,-1.2597,9.8795;-.3481,-1.8056,10.6395;-.1216,-1.141,8.6347;.8404,-.4671,8.3082;-.4126,-2.045,8.0488;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603562340074</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">23</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.94557382" y3="-5.24109565" z3="9.2587638">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.85755604" y3="-5.19891768" z3="9.88440839">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.26121016" y3="-5.97808654" z3="9.71572669">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.24102822" y3="-5.62936933" z3="8.26696326">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.29049591" y3="-3.86843193" z3="9.13346831">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.3901163" y3="-3.93311066" z3="8.50020825">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.96819083" y3="-3.50773837" z3="10.12785427">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.21721295" y3="-2.82967995" z3="8.50214779">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.12159968" y3="-2.70668398" z3="9.13038803">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.52608656" y3="-3.19000049" z3="7.50399942">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.78619805" y3="-1.35923279" z3="7.27318502">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.31487287" y3="0.50582759" z3="6.26291767">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.50720574" y3="1.09373093" z3="6.74967749">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.90182915" y3="1.24678289" z3="5.66835688">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.64069421" y3="-0.45075744" z3="5.27559112">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.40362843" y3="-1.06139649" z3="4.7652764">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-0.01112975" y3="-1.16077148" z3="5.83887304">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.22897627" y3="0.27842781" z3="4.25290827">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.00613572" y3="0.86243848" z3="4.78484722">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.38614231" y3="1.01741357" z3="3.69924282">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90565895" y3="-0.65533954" z3="3.24951839">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.12996694" y3="-1.24076653" z3="2.72048007">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.51761632" y3="-1.39299147" z3="3.80167895">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.78077055" y3="0.07144013" z3="2.23006898">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.18688062" y3="0.79464725" z3="1.64091532">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.58573402" y3="0.63860072" z3="2.73262054">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.25588377" y3="-0.6306582" z3="1.52064337">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.67659441" y3="-2.29456051" z3="6.46803202">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.15274142" y3="-0.12192915" z3="7.34348385">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.518539" y3="0.55412481" z3="8.1244852">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.63324405" y3="-1.5665002" z3="8.40142585">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.23426968" y3="0.45540014" z3="12.01750088">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.32172504" y3="0.26493831" z3="11.96625332">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.08793384" y3="1.45896415" z3="12.45762732">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.80182295" y3="-0.28385633" z3="12.71802583">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.59601829" y3="0.3485639" z3="10.63490237">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.02928318" y3="1.10985695" z3="9.96225326">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.48374811" y3="0.57145995" z3="10.69034305">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.79249923" y3="-1.01752344" z3="9.99139338">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.86238108" y3="-1.25948524" z3="9.87966027">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.34825061" y3="-1.80549322" z3="10.63978723">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.1216548" y3="-1.14117398" z3="8.63486736">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.84045561" y3="-0.46747317" z3="8.30825103">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.41279591" y3="-2.04517327" z3="8.04903718">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                              </atomArray>
                              <bondArray>
                                 <bond atomRefs2="a1 a5" order="S"/>
                                 <bond atomRefs2="a1 a2" order="S"/>
                                 <bond atomRefs2="a1 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 a31" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9456,-5.2411,9.2588;-4.8576,-5.1989,9.8844;-3.2612,-5.9781,9.7157;-4.241,-5.6294,8.267;-3.2905,-3.8684,9.1335;-2.3901,-3.9331,8.5002;-2.9682,-3.5077,10.1279;-4.2172,-2.8297,8.5021;-5.1216,-2.7067,9.1304;-4.5261,-3.19,7.504;-2.7862,-1.3592,7.2732;-1.3149,.5058,6.2629;-.5072,1.0937,6.7497;-1.9018,1.2468,5.6684;-.6407,-.4508,5.2756;-1.4036,-1.0614,4.7653;-.0111,-1.1608,5.8389;.229,.2784,4.2529;1.0061,.8624,4.7848;-.3861,1.0174,3.6992;.9057,-.6553,3.2495;.13,-1.2408,2.7205;1.5176,-1.393,3.8017;1.7808,.0714,2.2301;1.1869,.7946,1.6409;2.5857,.6386,2.7326;2.2559,-.6307,1.5206;-2.6766,-2.2946,6.468;-2.1527,-.1219,7.3435;-2.5185,.5541,8.1245;-3.6332,-1.5665,8.4014;-1.2343,.4554,12.0175;-2.3217,.2649,11.9663;-1.0879,1.459,12.4576;-.8018,-.2839,12.718;-.596,.3486,10.6349;-1.0293,1.1099,9.9623;.4837,.5715,10.6903;-.7925,-1.0175,9.9914;-1.8624,-1.2595,9.8797;-.3483,-1.8055,10.6398;-.1217,-1.1412,8.6349;.8405,-.4675,8.3083;-.4128,-2.0452,8.049;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603562345405</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                     <module cmlx:templateRef="irc-step">
                        <scalar cmlx:templateRef="step" dataType="xsd:integer" dictRef="g:ircStep">24</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.94543742" y3="-5.24098665" z3="9.25901928">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.85750419" y3="-5.19881884" z3="9.88454621">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.26107323" y3="-5.97788126" z3="9.71613973">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.2407369" y3="-5.62937757" z3="8.2672159">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.29045005" y3="-3.86828352" z3="9.13368124">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.38998595" y3="-3.93294579" z3="8.50053376">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.9682909" y3="-3.50748209" z3="10.12807719">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.21717142" y3="-2.82965488" z3="8.50216122">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.121635" y3="-2.70666374" z3="9.13029327">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.52591026" y3="-3.19009074" z3="7.5040127">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.78618921" y3="-1.35919673" z3="7.27315767">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.31488032" y3="0.50586635" z3="6.26287358">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.50715721" y3="1.09368014" z3="6.74965217">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.90177848" y3="1.24690155" z3="5.66835761">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.64079748" y3="-0.45072147" z3="5.27548394">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.40380082" y3="-1.06116676" z3="4.7650359">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-0.01140395" y3="-1.16092659" z3="5.83871726">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.22907759" y3="0.27843431" z3="4.25295358">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.0063927" y3="0.86212182" z3="4.78502317">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.38583442" y3="1.01770372" z3="3.6994327">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90550576" y3="-0.65531694" z3="3.24937566">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.12964702" y3="-1.24037144" z3="2.72016301">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.51720095" y3="-1.39329846" z3="3.80139231">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.78089929" y3="0.07142033" z3="2.23013667">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.18727902" y3="0.79499112" z3="1.6411541">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.58605273" y3="0.63816819" z3="2.73285424">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.25578012" y3="-0.63066345" z3="1.52054143">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.67652117" y3="-2.29454867" z3="6.46805837">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.15279967" y3="-0.12187568" z3="7.34340424">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.51861657" y3="0.55418785" z3="8.12439145">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.63327313" y3="-1.56644912" z3="8.40138353">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.2344948" y3="0.45513447" z3="12.01745896">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.32193745" y3="0.26468039" z3="11.9660534">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.08821628" y3="1.45866088" z3="12.45768709">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.8021437" y3="-0.28417047" z3="12.71797839">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.59606087" y3="0.34839391" z3="10.63493403">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.02922198" y3="1.10974659" z3="9.96228301">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.48370518" y3="0.57126647" z3="10.69054061">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.79250045" y3="-1.01763995" z3="9.99130009">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.86238181" y3="-1.25957563" z3="9.87948657">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.34830392" y3="-1.80567326" z3="10.63965622">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.12160358" y3="-1.1411827" z3="8.63479067">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.84047764" y3="-0.46742162" z3="8.30822883">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.41274594" y3="-2.04511255" z3="8.04885682">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                              </atomArray>
                              <bondArray>
                                 <bond atomRefs2="a1 a5" order="S"/>
                                 <bond atomRefs2="a1 a2" order="S"/>
                                 <bond atomRefs2="a1 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 a31" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a15 a18" order="S"/>
                                 <bond atomRefs2="a15 a17" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a18 a19" order="S"/>
                                 <bond atomRefs2="a18 a20" 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 a26" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
                                 <bond atomRefs2="a29 a30" order="S"/>
                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
                                 <bond atomRefs2="a36 a38" order="S"/>
                                 <bond atomRefs2="a36 a39" order="S"/>
                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a39 a41" order="S"/>
                                 <bond atomRefs2="a39 a40" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
                              <property dictRef="cml:molmass">
                                 <scalar units="unit:dalton">216.148</scalar>
                              </property>
                           <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.9454,-5.241,9.259;-4.8575,-5.1988,9.8845;-3.2611,-5.9779,9.7161;-4.2407,-5.6294,8.2672;-3.2905,-3.8683,9.1337;-2.39,-3.9329,8.5005;-2.9683,-3.5075,10.1281;-4.2172,-2.8297,8.5022;-5.1216,-2.7067,9.1303;-4.5259,-3.1901,7.504;-2.7862,-1.3592,7.2732;-1.3149,.5059,6.2629;-.5072,1.0937,6.7497;-1.9018,1.2469,5.6684;-.6408,-.4507,5.2755;-1.4038,-1.0612,4.765;-.0114,-1.1609,5.8387;.2291,.2784,4.253;1.0064,.8621,4.785;-.3858,1.0177,3.6994;.9055,-.6553,3.2494;.1296,-1.2404,2.7202;1.5172,-1.3933,3.8014;1.7809,.0714,2.2301;1.1873,.795,1.6412;2.5861,.6382,2.7329;2.2558,-.6307,1.5205;-2.6765,-2.2945,6.4681;-2.1528,-.1219,7.3434;-2.5186,.5542,8.1244;-3.6333,-1.5664,8.4014;-1.2345,.4551,12.0175;-2.3219,.2647,11.9661;-1.0882,1.4587,12.4577;-.8021,-.2842,12.718;-.5961,.3484,10.6349;-1.0292,1.1097,9.9623;.4837,.5713,10.6905;-.7925,-1.0176,9.9913;-1.8624,-1.2596,9.8795;-.3483,-1.8057,10.6397;-.1216,-1.1412,8.6348;.8405,-.4674,8.3082;-.4127,-2.0451,8.0489;</scalar>
</formula>
</molecule>
                        </module>
                        <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603562346181</scalar>
                        <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="irc-opt">
                     <module cmlx:templateRef="final-geometry">
                        <scalar cmlx:templateRef="symmetry-group" dataType="xsd:string" dictRef="cc:pointgroup">--</scalar>
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="-3.94542429" y3="-5.24099772" z3="9.25900074">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="-4.85742615" y3="-5.19878697" z3="9.88461967">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="-3.26105188" y3="-5.97793469" z3="9.7160412">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="-4.24084927" y3="-5.62936671" z3="8.26722482">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="-3.29037653" y3="-3.86832601" z3="9.13360099">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="-2.38995471" y3="-3.93303926" z3="8.50040142">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="-2.96814642" y3="-3.50751796" z3="10.12797117">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="-4.21709644" y3="-2.82967537" z3="8.50211153">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="-5.12153578" y3="-2.70666763" z3="9.1302738">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="-4.52588515" y3="-3.19011132" z3="7.50397727">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="-2.78602557" y3="-1.35926436" z3="7.2731595">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.31481106" y3="0.50583972" z3="6.2628054">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-0.50706038" y3="1.09362455" z3="6.7495756">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.90169366" y3="1.24689702" z3="5.66830252">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-0.64078693" y3="-0.45077271" z3="5.27540039">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-1.40384086" y3="-1.06106875" z3="4.76484509">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-0.01154376" y3="-1.16113057" z3="5.83861261">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="0.22926428" y3="0.27833775" z3="4.25298417">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="1.00680342" y3="0.86164654" z3="4.78514526">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-0.38544554" y3="1.01794198" z3="3.69967915">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="0.90530488" y3="-0.65539878" z3="3.24912962">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="0.12919624" y3="-1.24001928" z3="2.71979854">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="1.51675439" y3="-1.39376001" z3="3.8009153">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="1.78090921" y3="0.071293" z3="2.23003456">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="1.18752292" y3="0.79527877" z3="1.64131924">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="2.58633056" y3="0.63757423" z3="2.73285305">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="2.25544782" y3="-0.63076539" z3="1.52018597">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="-2.67616764" y3="-2.29470721" z3="6.46818337">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-2.15275592" y3="-0.12186922" z3="7.34333628">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="-2.51869839" y3="0.55424271" z3="8.12422308">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="-3.63320186" y3="-1.56646611" z3="8.40131346">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="-1.23452816" y3="0.45500699" z3="12.01776449">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="-2.32194891" y3="0.2643477" z3="11.96656384">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="-1.08833413" y3="1.45849862" z3="12.45810536">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="-0.80188699" y3="-0.28432326" z3="12.71808936">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="-0.59634059" y3="0.34857343" z3="10.63510325">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="-1.02977805" y3="1.10992133" z3="9.96261713">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="0.4833954" y3="0.57165334" z3="10.69053618">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="-0.79259715" y3="-1.01743388" z3="9.99135561">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="-1.86244625" y3="-1.25950964" z3="9.87951334">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="-0.3482982" y3="-1.80545676" z3="10.63966098">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="-0.12163164" y3="-1.14079929" z3="8.63485649">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="0.84037123" y3="-0.4668759" z3="8.30838329">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="-0.4125726" y3="-2.04477139" z3="8.0489037">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                              </atomArray>
                              <bondArray>
                                 <bond atomRefs2="a1 a5" order="S"/>
                                 <bond atomRefs2="a1 a2" order="S"/>
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                              </formula>
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                        <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">0.000027320 0.000039671 0.000049817 0.000066586 0.000071406 0.000110887 0.000154096 0.000276576 0.000339806 0.000403473 0.000502156 0.000568347 0.000649503 0.000777539 0.001258688 0.001650372 0.001712944 0.002133582 0.002183211 0.002369453 0.002466899 0.002694493 0.003247440 0.004458652 0.004934955 0.005154072 0.005595775 0.006660148 0.008971858 0.014419773 0.016898319 0.018299996 0.019721168 0.020626240 0.021282201 0.022075875 0.022321683 0.022458298 0.025919226 0.027697282 0.029452936 0.029626854 0.031053861 0.031557236 0.031848116 0.034525302 0.036538963 0.037011235 0.039424266 0.041946661 0.043312511 0.044001292 0.045276517 0.045427825 0.048419422 0.049191944 0.049484582 0.050008470 0.050113530 0.052788355 0.053653630 0.054786915 0.058088294 0.059970256 0.060765036 0.063695918 0.064199079 0.064714447 0.066985367 0.067631617 0.067746771 0.068315489 0.068869098 0.068923852 0.074599669 0.075079638 0.075555825 0.076465888 0.076623278 0.076992497 0.077931546 0.078262839 0.081421770 0.081954974 0.082563056 0.083218102 0.083493383 0.083948197 0.084068936 0.084131748 0.084169141 0.084333424 0.084962044 0.085112410 0.085255727 0.085409013 0.085721203 0.117066774 0.122227141 0.318767114 0.331364239 0.334955723 0.337214882 0.339666112 0.342932012 0.343050837 0.343511414 0.343824292 0.346689514 0.350401449 0.351146835 0.353007559 0.356954929 0.357948092 0.357981098 0.361227121 0.361820714 0.363851172 0.363890085 0.365124074 0.365773134 0.366280731 0.368651848 0.370060119 0.370297664 0.379276912</array>
                     </module>
                     <module cmlx:templateRef="frequencies">
                        <module cmlx:templateRef="molecule">
                           <molecule cmlx:templateRef="atom" id="molecule-rot">
                              <atomArray>
                                 <atom elementType="C" id="a1" x3="3.94701392" y3="2.9902691" z3="1.34032655">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a2" x3="4.88619202" y3="3.09869665" z3="0.76489962">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a3" x3="4.22023738" y3="2.84633437" z3="2.40096758">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a4" x3="3.39819872" y3="3.9466165" z3="1.26333709">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a5" x3="3.10143192" y3="1.83306653" z3="0.81600451">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a6" x3="2.16863097" y3="1.74940796" z3="1.39804625">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a7" x3="3.64800932" y3="0.87874914" z3="0.9314091">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a8" x3="2.70846252" y3="2.00884832" z3="-0.65064463">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a9" x3="3.62094929" y3="2.06006382" z3="-1.27712219">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a10" x3="2.1522021" y3="2.95789927" z3="-0.75747705">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a11" x3="0.55443073" y3="0.99101069" z3="-0.8617111">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="C" id="a12" x3="-1.56270634" y3="-0.42253102" z3="-1.29011659">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a13" x3="-1.73661083" y3="-1.49752169" z3="-1.06864497">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a14" x3="-1.99680864" y3="-0.25651056" z3="-2.3055097">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a15" x3="-2.39896753" y3="0.38221559" z3="-0.2914001">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a16" x3="-2.25910416" y3="1.46117704" z3="-0.46933185">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a17" x3="-2.02047196" y3="0.1914624" z3="0.72748045">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a18" x3="-3.88268067" y3="0.02197761" z3="-0.34384056">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a19" x3="-4.00344859" y3="-1.05935749" z3="-0.13374249">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a20" x3="-4.26917029" y3="0.18078223" z3="-1.37167123">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a21" x3="-4.74049818" y3="0.82012954" z3="0.63785256">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a22" x3="-4.61769518" y3="1.89997582" z3="0.43008209">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a23" x3="-4.35406622" y3="0.66309882" z3="1.66231677">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a24" x3="-6.22341887" y3="0.45665611" z3="0.59146364">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a25" x3="-6.64433548" y3="0.6338496" z3="-0.41565109">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a26" x3="-6.3763714" y3="-0.61223099" z3="0.82871943">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a27" x3="-6.81531424" y3="1.04969428" z3="1.31252085">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a28" x3="0.13316255" y3="1.97964189" z3="-0.24506685">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a29" x3="-0.07842877" y3="-0.17658179" z3="-1.27802665">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a30" x3="0.52731057" y3="-0.84996313" z3="-1.89484334">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="O" id="a31" x3="1.9513943" y3="0.94583341" z3="-1.14424141">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="C" id="a32" x3="3.12683594" y3="-3.62930767" z3="-0.36634167">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a33" x3="3.66884741" y3="-2.90272729" z3="-0.99860814">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a34" x3="3.10482273" y3="-4.59461821" z3="-0.90482027">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a35" x3="3.72147084" y3="-3.77352947" z3="0.55553246">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a36" x3="1.71982955" y3="-3.13101648" z3="-0.04633781">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a37" x3="1.14152791" y3="-3.01595136" z3="-0.98019191">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a38" x3="1.1749096" y3="-3.87666074" z3="0.55843004">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a39" x3="1.71216681" y3="-1.79381416" z3="0.68217772">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="H" id="a40" x3="2.21203273" y3="-1.00989409" z3="0.08948064">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="H" id="a41" x3="2.27372267" y3="-1.8840998" z3="1.63883074">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                                 </atom>
                                 <atom elementType="C" id="a42" x3="0.31603424" y3="-1.31656172" z3="1.04071298">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                                 </atom>
                                 <atom elementType="O" id="a43" x3="-0.62500601" y3="-2.07671392" z3="1.19177227">
                                    <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                                 </atom>
                                 <atom elementType="H" id="a44" x3="0.25770135" y3="-0.25749981" z3="1.38732228">
                                    <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 a7" order="S"/>
                                 <bond atomRefs2="a5 a6" order="S"/>
                                 <bond atomRefs2="a5 a8" order="S"/>
                                 <bond atomRefs2="a8 a9" order="S"/>
                                 <bond atomRefs2="a8 a10" order="S"/>
                                 <bond atomRefs2="a8 a31" order="S"/>
                                 <bond atomRefs2="a11 a31" order="S"/>
                                 <bond atomRefs2="a11 a28" order="S"/>
                                 <bond atomRefs2="a11 a29" order="S"/>
                                 <bond atomRefs2="a12 a29" order="S"/>
                                 <bond atomRefs2="a12 a14" order="S"/>
                                 <bond atomRefs2="a12 a13" order="S"/>
                                 <bond atomRefs2="a12 a15" order="S"/>
                                 <bond atomRefs2="a15 a16" order="S"/>
                                 <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                                 <bond atomRefs2="a21 a23" order="S"/>
                                 <bond atomRefs2="a21 a22" order="S"/>
                                 <bond atomRefs2="a24 a27" order="S"/>
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                                 <bond atomRefs2="a32 a34" order="S"/>
                                 <bond atomRefs2="a32 a33" order="S"/>
                                 <bond atomRefs2="a32 a36" order="S"/>
                                 <bond atomRefs2="a32 a35" order="S"/>
                                 <bond atomRefs2="a36 a37" order="S"/>
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                                 <bond atomRefs2="a39 a42" order="S"/>
                                 <bond atomRefs2="a42 a43" order="S"/>
                                 <bond atomRefs2="a42 a44" order="S"/>
                              </bondArray>
                              <formula concise="C14H27O3">
                                 <atomArray count="14 27 3" elementType="C H O"/>
                              </formula>
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                              </property>
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                        </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">-774.603562348134</scalar>
                           <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.392943022246</scalar>
                           <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-774.210619325888</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">0.412234603969</scalar>
                           <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.416011342246</scalar>
                           <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-774.187551005888</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">0.000067515747</scalar>
                           <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000054290720</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">0.000133269880</scalar>
                           <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.339960329280</scalar>
                           <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-774.263602018854</scalar>
                        </module>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">BACKWARD</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
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                     <array dataType="xsd:double" dictRef="cc:frequency" size="126">-96.53355808 27.34500330 35.31983285 39.70338294 43.07842059 47.37678654 61.97099199 78.74445753 93.48306027 107.18051332 111.38008858 120.89541694 135.05265540 150.54159033 184.36061992 214.34474497 228.89031233 240.84235867 244.49985019 255.11802560 258.68298224 269.08892471 297.88340613 347.51225371 366.91061138 372.68475143 412.65795282 426.21925871 489.99048893 621.13879445 673.37524326 709.71467911 738.33460777 755.28053821 762.14314761 767.56067278 773.06191970 788.61236127 845.50248847 854.78169368 885.28105273 889.68732170 907.04651067 914.01467597 922.33140675 966.32374170 978.25812631 992.08241719 1026.47136874 1053.31858426 1070.64201342 1078.29609441 1094.69443662 1096.03362751 1125.43919830 1139.54967596 1145.14262858 1149.22037259 1152.95523201 1182.86866356 1192.75763648 1205.23450592 1240.49348087 1258.37767507 1267.48573926 1299.22934139 1304.89779758 1308.62243577 1330.41399624 1333.69601403 1338.58555016 1345.37497540 1348.98562914 1351.05739227 1404.01555725 1405.02387927 1409.52890829 1413.79452777 1421.91685448 1422.10779786 1436.24845889 1439.33351268 1472.23642263 1473.59997367 1479.81923219 1482.49776516 1486.39891806 1489.22128442 1489.91066257 1490.88116734 1490.98483782 1493.09138014 1495.35613702 1498.93664939 1501.01739321 1502.13968996 1504.11153542 1728.52027494 1778.33623363 2918.37295106 2923.06102792 2969.75984156 2995.97916537 3002.25596607 3008.62751689 3012.93476086 3012.98963995 3019.75081948 3026.17898569 3044.72965918 3048.87153825 3055.75668586 3070.68030277 3075.28970503 3079.70312845 3088.62196919 3092.94011791 3097.64955124 3101.11646404 3106.30284942 3110.26494765 3110.63446195 3121.76862443 3127.41118188 3127.87523061 3165.71687775</array>
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                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:3.957,3.0473,1.2964;4.9012,3.1262,.7246;4.2211,2.9354,2.363;3.4194,4.0066,1.1842;3.1025,1.8819,.8058;2.1662,1.8265,1.3856;3.6371,.926,.9562;2.7222,2.012,-.6682;3.6374,2.0317,-1.2912;2.1737,2.9601,-.8151;.5756,.983,-.8366;-1.5375,-.4459,-1.2151;-1.7285,-1.5134,-.9777;-1.9277,-.288,-2.2482;-2.391,.3858,-.2545;-2.2478,1.4603,-.4562;-2.0326,.215,.775;-3.8737,.0254,-.3284;-3.9985,-1.0495,-.0905;-4.2384,.1555,-1.3682;-4.7513,.8509,.6123;-4.6239,1.9246,.377;-4.3863,.7226,1.6485;-6.2331,.486,.5453;-6.633,.6352,-.4749;-6.3911,-.5759,.8087;-6.8396,1.0986,1.2373;.14,1.9993,-.2887;-.0492,-.2334,-1.1485;.5482,-.905,-1.7757;1.9597,.9353,-1.1286;3.0897,-3.7274,-.2972;3.7109,-3.0316,-.8906;3.0523,-4.6907,-.839;3.6147,-3.9027,.6609;1.6932,-3.155,-.0668;1.1826,-3.0148,-1.0361;1.071,-3.8683,.5007;1.704,-1.8217,.6693;2.271,-1.0586,.1112;2.2118,-1.9506,1.6514;.305,-1.2939,.969;-.6494,-2.0491,1.1333;.2935,-.2636,1.4015;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="3.9569902" y3="3.0473093" z3="1.29639685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="4.90123995" y3="3.12617722" z3="0.72464843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="4.22111805" y3="2.9353532" z3="2.36301827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="3.41943239" y3="4.00656687" z3="1.18415179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="3.10249616" y3="1.88190083" z3="0.80583209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="2.16620677" y3="1.82649067" z3="1.385608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="3.63712663" y3="0.92603726" z3="0.95623992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="2.7221844" y3="2.01203485" z3="-0.668218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="3.63737318" y3="2.03169423" z3="-1.29121335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="2.17366206" y3="2.96008802" z3="-0.81506842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="0.57555495" y3="0.98295956" z3="-0.83659275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.53748563" y3="-0.44586845" z3="-1.2151423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72847894" y3="-1.51339981" z3="-0.97769175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.92771528" y3="-0.28800059" z3="-2.24820324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.39103101" y3="0.38584033" z3="-0.25452065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.24778658" y3="1.46029011" z3="-0.45615513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.03256519" y3="0.21498555" z3="0.77500513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-3.87368106" y3="0.025391" z3="-0.32839731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-3.9984819" y3="-1.04945234" z3="-0.09050471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-4.23839252" y3="0.15551014" z3="-1.3682245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-4.75128294" y3="0.85092105" z3="0.6122772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-4.62390742" y3="1.92464385" z3="0.37697264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-4.38627064" y3="0.72256993" z3="1.64851816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-6.23306916" y3="0.4860482" z3="0.54528377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-6.63299689" y3="0.6352203" z3="-0.47485531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-6.39112214" y3="-0.57591058" z3="0.80873655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-6.83955695" y3="1.098641" z3="1.23729563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.14004981" y3="1.99934366" z3="-0.28869078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.04922461" y3="-0.23344787" z3="-1.14853924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.54817885" y3="-0.90503747" z3="-1.77568811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="1.95969421" y3="0.93532504" z3="-1.12857028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="3.0896604" y3="-3.72742104" z3="-0.29724822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="3.7109121" y3="-3.03156837" z3="-0.89059544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="3.05225477" y3="-4.6906821" z3="-0.83900388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="3.61465402" y3="-3.90268275" z3="0.66089504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="1.69321026" y3="-3.1549516" z3="-0.06675791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.18257683" y3="-3.01479566" z3="-1.03610171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.07102525" y3="-3.86830142" z3="0.50065335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="1.70400146" y3="-1.82173156" z3="0.66934376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="2.2710132" y3="-1.05855454" z3="0.11124526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="2.21179384" y3="-1.95064291" z3="1.65136978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.30502587" y3="-1.29391447" z3="0.96900118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-0.64941121" y3="-2.04914671" z3="1.13325175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.29353356" y3="-0.26358842" z3="1.40146688">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:3.957,3.0473,1.2964;4.9012,3.1262,.7246;4.2211,2.9354,2.363;3.4194,4.0066,1.1842;3.1025,1.8819,.8058;2.1662,1.8265,1.3856;3.6371,.926,.9562;2.7222,2.012,-.6682;3.6374,2.0317,-1.2912;2.1737,2.9601,-.8151;.5756,.983,-.8366;-1.5375,-.4459,-1.2151;-1.7285,-1.5134,-.9777;-1.9277,-.288,-2.2482;-2.391,.3858,-.2545;-2.2478,1.4603,-.4562;-2.0326,.215,.775;-3.8737,.0254,-.3284;-3.9985,-1.0495,-.0905;-4.2384,.1555,-1.3682;-4.7513,.8509,.6123;-4.6239,1.9246,.377;-4.3863,.7226,1.6485;-6.2331,.486,.5453;-6.633,.6352,-.4749;-6.3911,-.5759,.8087;-6.8396,1.0986,1.2373;.14,1.9993,-.2887;-.0492,-.2334,-1.1485;.5482,-.905,-1.7757;1.9597,.9353,-1.1286;3.0897,-3.7274,-.2972;3.7109,-3.0316,-.8906;3.0523,-4.6907,-.839;3.6147,-3.9027,.6609;1.6932,-3.155,-.0668;1.1826,-3.0148,-1.0361;1.071,-3.8683,.5007;1.704,-1.8217,.6693;2.271,-1.0586,.1112;2.2118,-1.9506,1.6514;.305,-1.2939,.969;-.6494,-2.0491,1.1333;.2935,-.2636,1.4015;</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">-774.603502513666</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.393274560724</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-774.210227952942</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">0.411579674767</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.415356413044</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-774.188146100622</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">0.000067515747</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000054301620</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">0.000124942557</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.341784941461</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-774.261717572205</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">-774.603502513666</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.393274560724</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-774.210227952942</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">0.411579674767</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.415356413044</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-774.188146100622</scalar>
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      </module>
   </module>
</module>
