<?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="-3.89462187" y3="0.72586602" z3="3.41565531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.67369852" y3="-0.340418" z3="3.59592048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.52776716" y3="0.80917329" z3="2.51181499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.4523995" y3="1.10263341" z3="4.29022788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.60618376" y3="1.53130858" z3="3.26518531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.86034776" y3="2.5767004" z3="3.00209608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.00965854" y3="1.13439463" z3="2.41790906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.73500146" y3="1.55302196" z3="4.52602609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.32277426" y3="1.99004041" z3="5.35408375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.87973835" y3="2.23043877" z3="4.33544879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.18686071" y3="0.17935846" z3="4.9470501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.24468529" y3="0.337976" z3="5.50547002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.93647207" y3="-0.42088335" z3="4.05301066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.09186428" y3="-0.70265064" z3="5.83179301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54903254" y3="-1.35033603" z3="8.22064532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06429149" y3="-2.19159517" z3="7.72274065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.22922883" y3="-0.98288941" z3="9.01976191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27928405" y3="-1.88561806" z3="8.90596966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.55965099" y3="-2.64461592" z3="9.66744456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.79635903" y3="-1.05624273" z3="9.45951739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.27705585" y3="-2.50567042" z3="7.93124579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.10505188" y3="-1.71370014" z3="7.26120586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.81397265" y3="-3.21072122" z3="7.27174944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90374068" y3="-3.22312973" z3="8.59114655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.52197575" y3="-3.6929425" z3="7.80283867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.52587881" y3="-4.05387511" z3="9.21916246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.792651" y3="-2.31602266" z3="9.44198233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.16241223" y3="-1.46074489" z3="8.84709933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.24180049" y3="-1.90293587" z3="10.30473988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.67033951" y3="-2.86110629" z3="9.83465233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.58598217" y3="-1.72947324" z3="5.3340362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.30029678" y3="-0.28139189" z3="7.18361119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.64872874" y3="0.54058868" z3="7.51886564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.54001319" y3="-0.78409506" z3="6.11570422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.20650763" y3="-1.2196664" z3="5.15640976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.55617127" y3="-0.37252836" z3="5.96671478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.61581059" y3="-1.61304299" z3="6.84401617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.56015918" y3="0.28600313" z3="6.59277921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51981697" y3="1.11240034" z3="5.86217022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.93213566" y3="0.73142826" z3="7.53678559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.13876991" y3="-0.24469582" z3="6.79934908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.77515014" y3="-0.72191272" z3="5.87140798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14277816" y3="-1.03159171" z3="7.57411671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.17874148" y3="0.87934856" z3="7.2009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.1449533" y3="1.92879825" z3="6.53823171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00085501" y3="0.93547339" z3="8.30919612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.8946,.7259,3.4157;-3.6737,-.3404,3.5959;-4.5278,.8092,2.5118;-4.4524,1.1026,4.2902;-2.6062,1.5313,3.2652;-2.8603,2.5767,3.0021;-2.0097,1.1344,2.4179;-1.735,1.553,4.526;-2.3228,1.99,5.3541;-.8797,2.2304,4.3354;-1.1869,.1794,4.9471;-.2447,.338,5.5055;-.9365,-.4209,4.053;-2.0919,-.7027,5.8318;-2.549,-1.3503,8.2206;-3.0643,-2.1916,7.7227;-3.2292,-.9829,9.0198;-1.2793,-1.8856,8.906;-1.5597,-2.6446,9.6674;-.7964,-1.0562,9.4595;-.2771,-2.5057,7.9312;.1051,-1.7137,7.2612;-.814,-3.2107,7.2717;.9037,-3.2231,8.5911;1.522,-3.6929,7.8028;.5259,-4.0539,9.2192;1.7927,-2.316,9.442;2.1624,-1.4607,8.8471;1.2418,-1.9029,10.3047;2.6703,-2.8611,9.8347;-2.586,-1.7295,5.334;-2.3003,-.2814,7.1836;-1.6487,.5406,7.5189;-7.54,-.7841,6.1157;-7.2065,-1.2197,5.1564;-8.5562,-.3725,5.9667;-7.6158,-1.613,6.844;-6.5602,.286,6.5928;-6.5198,1.1124,5.8622;-6.9321,.7314,7.5368;-5.1388,-.2447,6.7993;-4.7752,-.7219,5.8714;-5.1428,-1.0316,7.5741;-4.1787,.8793,7.2009;-4.145,1.9288,6.5382;-4.0009,.9355,8.3092;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720410333025</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">0.006847478698 0.000679881417 0.029297288540 0.008512508238</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="132">-0.012500827 0.000110828 0.000155740 0.000240484 0.000397944 0.000441912 0.000607976 0.001000784 0.001131833 0.001685713 0.002074574 0.002537711 0.003050626 0.003247379 0.004075908 0.004475300 0.005469569 0.006001248 0.006888603 0.007248079 0.009860406 0.010322762 0.011616988 0.015336922 0.015619567 0.019150734 0.021272880 0.021960386 0.026498245 0.026920380 0.031267261 0.032981279 0.033160205 0.034757252 0.036361098 0.041656285 0.044866058 0.045444345 0.047924200 0.050761768 0.050890492 0.051720345 0.052263918 0.052858656 0.053197002 0.055121771 0.057235549 0.058171382 0.064497596 0.067390168 0.070707573 0.071328871 0.073367275 0.074288793 0.076402933 0.076932612 0.078091672 0.081435351 0.082615115 0.086853567 0.090058903 0.097567389 0.097896935 0.106805443 0.108194502 0.110620565 0.112673857 0.113422734 0.119242014 0.129722109 0.130862842 0.135182341 0.137849997 0.144198485 0.145497675 0.147458559 0.157898987 0.168747318 0.171012586 0.172399217 0.175452501 0.177277058 0.191938027 0.203368965 0.210691366 0.211872898 0.214656024 0.234708742 0.250384541 0.261803145 0.292600330 0.321262805 0.345905577 0.366772877 0.415842236 0.445900570 0.498063166 0.528066458 0.560151960 0.593820989 0.611668162 0.625747360 0.673382222 0.738866551 0.741484238 0.746971281 0.750136745 0.762120024 0.769698636 0.773124387 0.783827523 0.784736428 0.786363062 0.798425920 0.805518265 0.809203871 0.813073470 0.846867945 0.848630366 0.854901887 0.856869519 0.858210806 0.877743520 0.882550927 0.891632928 0.902099545 0.912153504 0.919141732 0.921912303 0.958178174 1.353685231 1.466348112</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="-3.89731998" y3="0.72584982" z3="3.41676672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.67314903" y3="-0.33814681" z3="3.60717042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.52819869" y3="0.80074676" z3="2.51052626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.46009463" y3="1.10756125" z3="4.28593353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.61072277" y3="1.53354168" z3="3.26335756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.86624928" y3="2.57843045" z3="2.99939503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.01549239" y3="1.13597502" z3="2.41558611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.73574388" y3="1.5559606" z3="4.52138304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.31847938" y3="1.99517459" z3="5.35136075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.88134709" y3="2.23366827" z3="4.32726178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.18676254" y3="0.18268732" z3="4.94204716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.24158607" y3="0.3416325" z3="5.49512088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.94042485" y3="-0.41755189" z3="4.04679477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.0892989" y3="-0.70052807" z3="5.83036508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54170656" y3="-1.35195156" z3="8.21985685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06100374" y3="-2.18940468" z3="7.71947287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.22329625" y3="-0.98030702" z3="9.01685205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27845584" y3="-1.89623029" z3="8.91142923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.56576042" y3="-2.65674376" z3="9.66873304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.79479049" y3="-1.07050414" z3="9.47002428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.2745465" y3="-2.51532714" z3="7.93791555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.10526443" y3="-1.72241628" z3="7.26791215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.81028362" y3="-3.22123207" z3="7.27827141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90823127" y3="-3.23019151" z3="8.59700594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.52624184" y3="-3.69903194" z3="7.80787791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.53373589" y3="-4.06149967" z3="9.22632498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.79699594" y3="-2.32033854" z3="9.44517408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.16351602" y3="-1.46490507" z3="8.84848588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.24700106" y3="-1.90740695" z3="10.30854691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.67680659" y3="-2.86290677" z3="9.83669255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.59967025" y3="-1.71975695" z3="5.32554368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27099949" y3="-0.29192499" z3="7.18248415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.62743498" y3="0.53543379" z3="7.51818106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.53951426" y3="-0.79311909" z3="6.11120733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.20088864" y3="-1.22918297" z3="5.154062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.55843512" y3="-0.38964038" z3="5.95917685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.61041053" y3="-1.61989662" z3="6.84236926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.57050875" y3="0.28738131" z3="6.58669548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53547856" y3="1.1102536" z3="5.851734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.95084854" y3="0.73423172" z3="7.52674473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.14437619" y3="-0.22871946" z3="6.80291427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.76758263" y3="-0.70620695" z3="5.87999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14293939" y3="-1.01203515" z3="7.58098073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.20494254" y3="0.90774215" z3="7.20722443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.1646454" y3="1.95163647" z3="6.54696944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98837369" y3="0.94965565" z3="8.30796608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.8973,.7258,3.4168;-3.6731,-.3381,3.6072;-4.5282,.8007,2.5105;-4.4601,1.1076,4.2859;-2.6107,1.5335,3.2634;-2.8662,2.5784,2.9994;-2.0155,1.136,2.4156;-1.7357,1.556,4.5214;-2.3185,1.9952,5.3514;-.8813,2.2337,4.3273;-1.1868,.1827,4.942;-.2416,.3416,5.4951;-.9404,-.4176,4.0468;-2.0893,-.7005,5.8304;-2.5417,-1.352,8.2199;-3.061,-2.1894,7.7195;-3.2233,-.9803,9.0169;-1.2785,-1.8962,8.9114;-1.5658,-2.6567,9.6687;-.7948,-1.0705,9.47;-.2745,-2.5153,7.9379;.1053,-1.7224,7.2679;-.8103,-3.2212,7.2783;.9082,-3.2302,8.597;1.5262,-3.699,7.8079;.5337,-4.0615,9.2263;1.797,-2.3203,9.4452;2.1635,-1.4649,8.8485;1.247,-1.9074,10.3085;2.6768,-2.8629,9.8367;-2.5997,-1.7198,5.3255;-2.271,-.2919,7.1825;-1.6274,.5354,7.5182;-7.5395,-.7931,6.1112;-7.2009,-1.2292,5.1541;-8.5584,-.3896,5.9592;-7.6104,-1.6199,6.8424;-6.5705,.2874,6.5867;-6.5355,1.1103,5.8517;-6.9508,.7342,7.5267;-5.1444,-.2287,6.8029;-4.7676,-.7062,5.88;-5.1429,-1.012,7.581;-4.2049,.9077,7.2072;-4.1646,1.9516,6.547;-3.9884,.9497,8.308;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720055281290</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">0.003693066633 0.000481979508 0.022769105030 0.008512744122</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="132">-0.009339190 0.000070767 0.000114000 0.000231132 0.000387030 0.000438139 0.000489828 0.000959075 0.001123887 0.001620899 0.002064242 0.002494492 0.003046508 0.003247200 0.004056677 0.004475113 0.005372767 0.005918098 0.006818043 0.007155763 0.009834221 0.010321087 0.011608013 0.015293311 0.015580574 0.019149557 0.021225768 0.021818171 0.026485061 0.026919910 0.031253594 0.032980830 0.033143044 0.034757334 0.036360858 0.041655817 0.044855416 0.045444138 0.047894709 0.050761912 0.050888849 0.051720865 0.052264095 0.052852425 0.053192589 0.055094244 0.057235533 0.058142073 0.064496627 0.067351307 0.070704309 0.071328380 0.073363812 0.074286439 0.076389992 0.076932468 0.078087488 0.081434608 0.082611750 0.086838293 0.090058198 0.097565583 0.097897661 0.106808185 0.108196090 0.110620451 0.112673880 0.113422133 0.119241986 0.129722213 0.130863842 0.135185138 0.137850357 0.144199661 0.145499529 0.147458700 0.157900041 0.168756249 0.171015098 0.172403191 0.175454602 0.177277023 0.191940885 0.203371682 0.210695338 0.211885264 0.214656642 0.234727247 0.250410595 0.261803065 0.292600292 0.321262487 0.345905883 0.366772675 0.415842720 0.445900548 0.498075390 0.528075747 0.560151874 0.593829297 0.611721210 0.625748914 0.673388435 0.739016966 0.741494444 0.746973570 0.750137019 0.762120116 0.769699195 0.773136959 0.783828602 0.784738928 0.786369450 0.798426062 0.805518330 0.809203847 0.813082950 0.846871033 0.848631508 0.854905420 0.856869729 0.858228879 0.877743454 0.882565855 0.891636561 0.902099436 0.912153737 0.919141862 0.921921463 0.958180489 1.354662038 1.466347331</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="-3.9037724" y3="0.72763818" z3="3.41772836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.67694807" y3="-0.33399105" z3="3.61831331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.5327889" y3="0.79358033" z3="2.50947486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.47021268" y3="1.11487817" z3="4.28208741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.61856834" y3="1.53669052" z3="3.26016801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.87526213" y3="2.58097034" z3="2.99468319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.02514548" y3="1.13777788" z3="2.41180269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.73972637" y3="1.56101809" z3="4.51541016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.31879748" y3="2.00161364" z3="5.34715832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.88616009" y3="2.23879297" z3="4.31728237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.18915681" y3="0.18852812" z3="4.93681679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.24173991" y3="0.34881995" z3="5.48544359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.94613492" y3="-0.41266036" z3="4.04123614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.08881849" y3="-0.6948084" z3="5.8289645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53533411" y3="-1.352109" z3="8.21856571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.05947841" y3="-2.18450391" z3="7.71463314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.21722848" y3="-0.97713387" z3="9.01424746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27890104" y3="-1.90699785" z3="8.91508952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.57476178" y3="-2.66881167" z3="9.66773657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.79363232" y3="-1.08598464" z3="9.47937763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.27322096" y3="-2.52710635" z3="7.9441876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.1044318" y3="-1.73476222" z3="7.27235906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.80747414" y3="-3.23565979" z3="7.28602868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91101275" y3="-3.23852813" z3="8.60467084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.52877809" y3="-3.70856618" z3="7.81604075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.53878726" y3="-4.06881708" z3="9.23670273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.80045517" y3="-2.32572689" z3="9.44917334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.16388551" y3="-1.4705122" z3="8.85029118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.25250258" y3="-1.91253012" z3="10.31372373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.68240151" y3="-2.86627633" z3="9.83882093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.61433518" y3="-1.70679914" z3="5.3203591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.24849971" y3="-0.29660092" z3="7.18289618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.60671785" y3="0.53166359" z3="7.51914518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.53140874" y3="-0.80339763" z3="6.10572486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.18440491" y3="-1.24145687" z3="5.15253643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.55354526" y3="-0.41052845" z3="5.94743996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.59716733" y3="-1.62665746" z3="6.8412925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.57518159" y3="0.28917581" z3="6.57948599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.54265907" y3="1.10663531" z3="5.83836329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.96604904" y3="0.73970868" z3="7.51355757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.1464321" y3="-0.21431014" z3="6.80961984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.7575688" y3="-0.69589631" z3="5.8934494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14408628" y3="-0.99196325" z3="7.5931562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.22032703" y3="0.93051125" z3="7.21355166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.17686449" y3="1.97053047" z3="6.5523407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.97771281" y3="0.96501913" z3="8.30675081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9038,.7276,3.4177;-3.6769,-.334,3.6183;-4.5328,.7936,2.5095;-4.4702,1.1149,4.2821;-2.6186,1.5367,3.2602;-2.8753,2.581,2.9947;-2.0251,1.1378,2.4118;-1.7397,1.561,4.5154;-2.3188,2.0016,5.3472;-.8862,2.2388,4.3173;-1.1892,.1885,4.9368;-.2417,.3488,5.4854;-.9461,-.4127,4.0412;-2.0888,-.6948,5.829;-2.5353,-1.3521,8.2186;-3.0595,-2.1845,7.7146;-3.2172,-.9771,9.0142;-1.2789,-1.907,8.9151;-1.5748,-2.6688,9.6677;-.7936,-1.086,9.4794;-.2732,-2.5271,7.9442;.1044,-1.7348,7.2724;-.8075,-3.2357,7.286;.911,-3.2385,8.6047;1.5288,-3.7086,7.816;.5388,-4.0688,9.2367;1.8005,-2.3257,9.4492;2.1639,-1.4705,8.8503;1.2525,-1.9125,10.3137;2.6824,-2.8663,9.8388;-2.6143,-1.7068,5.3204;-2.2485,-.2966,7.1829;-1.6067,.5317,7.5191;-7.5314,-.8034,6.1057;-7.1844,-1.2415,5.1525;-8.5535,-.4105,5.9474;-7.5972,-1.6267,6.8413;-6.5752,.2892,6.5795;-6.5427,1.1066,5.8384;-6.966,.7397,7.5136;-5.1464,-.2143,6.8096;-4.7576,-.6959,5.8934;-5.1441,-.992,7.5932;-4.2203,.9305,7.2136;-4.1769,1.9705,6.5523;-3.9777,.965,8.3068;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.719971576688</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">0.001609703046 0.000202444546 0.026378851675 0.008513060738</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="132">-0.008523230 0.000044197 0.000113008 0.000225869 0.000393314 0.000429776 0.000451166 0.000965232 0.001118834 0.001608035 0.002052513 0.002499483 0.003043798 0.003246991 0.004056176 0.004473413 0.005386310 0.005923326 0.006835691 0.007160905 0.009817185 0.010321839 0.011607777 0.015284469 0.015572568 0.019153501 0.021221918 0.021819007 0.026483152 0.026918550 0.031258326 0.032980757 0.033139906 0.034757393 0.036361357 0.041655651 0.044854413 0.045444122 0.047891400 0.050763104 0.050888635 0.051720782 0.052264180 0.052853303 0.053192309 0.055097797 0.057235362 0.058140907 0.064496160 0.067353227 0.070704564 0.071328643 0.073366218 0.074287648 0.076387596 0.076933150 0.078087585 0.081434570 0.082611195 0.086834582 0.090058307 0.097565809 0.097897314 0.106808306 0.108196223 0.110620360 0.112674168 0.113422816 0.119242263 0.129722836 0.130866627 0.135184689 0.137850331 0.144199474 0.145499220 0.147458555 0.157905512 0.168756779 0.171015788 0.172403044 0.175454989 0.177277322 0.191940756 0.203370780 0.210699281 0.211889884 0.214656425 0.234777522 0.250443876 0.261814773 0.292606687 0.321262795 0.345904957 0.366801306 0.415848725 0.445908801 0.498083308 0.528080748 0.560152230 0.593830853 0.611719935 0.625751372 0.673401080 0.739020543 0.741496277 0.746973928 0.750137008 0.762120365 0.769699231 0.773137187 0.783834808 0.784740233 0.786369402 0.798427349 0.805518655 0.809203947 0.813084690 0.846871932 0.848633604 0.854905929 0.856880755 0.858229558 0.877748531 0.882567632 0.891636629 0.902112119 0.912157020 0.919143590 0.921925322 0.958237148 1.354785856 1.466452961</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="-3.91414283" y3="0.7299225" z3="3.41922818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.68540837" y3="-0.32981245" z3="3.62745548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.54370027" y3="0.78930689" z3="2.51097053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.48087283" y3="1.12184537" z3="4.28119725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.62989821" y3="1.53935073" z3="3.25586038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.8875219" y3="2.5826817" z3="2.98729367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.03834231" y3="1.13776091" z3="2.40746922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.74781746" y3="1.5680928" z3="4.50873444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.32494516" y3="2.00997231" z3="5.34110062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.89591993" y3="2.24686219" z3="4.30650398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.19309305" y3="0.19799696" z3="4.9330296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.245238" y3="0.36255652" z3="5.47937824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.9500763" y3="-0.40441764" z3="4.03826833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.08921677" y3="-0.68646682" z3="5.82785537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53085904" y3="-1.35090045" z3="8.21700292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.05913169" y3="-2.17872127" z3="7.70985601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.21257179" y3="-0.97351966" z3="9.01197095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.28006146" y3="-1.91435837" z3="8.91664798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.58305802" y3="-2.67540516" z3="9.66703535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.79230379" y3="-1.09672629" z3="9.48358993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.27431678" y3="-2.53870632" z3="7.94874698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.10324777" y3="-1.74931047" z3="7.27339954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.80840617" y3="-3.25044023" z3="7.2937517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90957357" y3="-3.24761448" z3="8.61269061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.52686747" y3="-3.721792" z3="7.82616817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.53702214" y3="-4.0746606" z3="9.24877734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.80039212" y3="-2.33190541" z3="9.45276626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.16220113" y3="-1.47813321" z3="8.85086761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.25457605" y3="-1.91662443" z3="10.31767546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.68344593" y3="-2.871184" z3="9.84169034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.62703255" y3="-1.6918698" z3="5.31620565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2326461" y3="-0.2973559" z3="7.18373436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.59082893" y3="0.53011697" z3="7.52120577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.51590125" y3="-0.81276957" z3="6.09903396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.15802606" y3="-1.25534423" z3="5.1519052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.5397078" y3="-0.42883835" z3="5.93035223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.58040312" y3="-1.6308346" z3="6.84044645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.57106689" y3="0.28980094" z3="6.57163867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53594672" y3="1.10062479" z3="5.82342837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.97250242" y3="0.74654905" z3="7.49825449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.14274301" y3="-0.20588399" z3="6.81877393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.74388196" y3="-0.69569669" z3="5.91081287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14427095" y3="-0.97599382" z3="7.60978019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.22400487" y3="0.94450767" z3="7.21969285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.18046589" y3="1.98188193" z3="6.55711132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96496436" y3="0.97591216" z3="8.30852949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9141,.7299,3.4192;-3.6854,-.3298,3.6275;-4.5437,.7893,2.511;-4.4809,1.1218,4.2812;-2.6299,1.5394,3.2559;-2.8875,2.5827,2.9873;-2.0383,1.1378,2.4075;-1.7478,1.5681,4.5087;-2.3249,2.01,5.3411;-.8959,2.2469,4.3065;-1.1931,.198,4.933;-.2452,.3626,5.4794;-.9501,-.4044,4.0383;-2.0892,-.6865,5.8279;-2.5309,-1.3509,8.217;-3.0591,-2.1787,7.7099;-3.2126,-.9735,9.012;-1.2801,-1.9144,8.9166;-1.5831,-2.6754,9.667;-.7923,-1.0967,9.4836;-.2743,-2.5387,7.9487;.1032,-1.7493,7.2734;-.8084,-3.2504,7.2938;.9096,-3.2476,8.6127;1.5269,-3.7218,7.8262;.537,-4.0747,9.2488;1.8004,-2.3319,9.4528;2.1622,-1.4781,8.8509;1.2546,-1.9166,10.3177;2.6834,-2.8712,9.8417;-2.627,-1.6919,5.3162;-2.2326,-.2974,7.1837;-1.5908,.5301,7.5212;-7.5159,-.8128,6.099;-7.158,-1.2553,5.1519;-8.5397,-.4288,5.9304;-7.5804,-1.6308,6.8404;-6.5711,.2898,6.5716;-6.5359,1.1006,5.8234;-6.9725,.7465,7.4983;-5.1427,-.2059,6.8188;-4.7439,-.6957,5.9108;-5.1443,-.976,7.6098;-4.224,.9445,7.2197;-4.1805,1.9819,6.5571;-3.965,.9759,8.3085;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720024822185</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">0.000629837656 0.000125331683 0.029304086021 0.008513379896</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="132">-0.008769195 0.000098033 0.000112415 0.000223777 0.000397078 0.000428918 0.000505717 0.000963580 0.001125254 0.001605853 0.002044640 0.002493055 0.003041170 0.003246861 0.004069656 0.004472617 0.005373371 0.005940231 0.006874583 0.007193852 0.009805427 0.010325343 0.011606798 0.015285455 0.015572789 0.019153409 0.021224744 0.021824659 0.026486073 0.026919250 0.031259636 0.032980774 0.033140259 0.034757430 0.036361369 0.041656201 0.044854949 0.045444095 0.047892970 0.050762012 0.050888665 0.051720689 0.052264182 0.052853458 0.053192391 0.055098464 0.057235238 0.058142402 0.064496674 0.067354901 0.070704774 0.071328131 0.073365839 0.074287303 0.076388454 0.076932939 0.078086402 0.081434351 0.082610857 0.086835189 0.090058240 0.097565506 0.097897289 0.106807740 0.108195830 0.110620238 0.112673979 0.113422667 0.119242155 0.129722899 0.130866359 0.135184767 0.137850307 0.144199403 0.145498842 0.147458529 0.157904494 0.168756740 0.171015760 0.172403036 0.175454692 0.177277134 0.191940476 0.203369323 0.210698442 0.211888603 0.214656058 0.234769108 0.250432528 0.261810644 0.292606040 0.321262402 0.345903948 0.366799233 0.415847741 0.445907958 0.498083451 0.528080253 0.560151770 0.593830779 0.611718810 0.625751114 0.673399785 0.739020080 0.741496146 0.746973200 0.750136855 0.762120335 0.769699229 0.773136776 0.783834488 0.784740178 0.786369319 0.798426801 0.805518530 0.809203378 0.813083709 0.846871547 0.848633270 0.854905848 0.856878382 0.858229238 0.877748185 0.882567093 0.891636543 0.902109957 0.912156251 0.919141348 0.921924530 0.958225813 1.354785020 1.466442087</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="-3.92634157" y3="0.73205726" z3="3.42182346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.69684412" y3="-0.326602" z3="3.63417308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.5584371" y3="0.7878452" z3="2.51512497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.49042856" y3="1.12730063" z3="4.28397725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64238556" y3="1.54057551" z3="3.25165262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.90048762" y3="2.58273431" z3="2.97884297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.0529106" y3="1.13509997" z3="2.40363049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.75725515" y3="1.57561462" z3="4.50229614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.33293385" y3="2.02008124" z3="5.33428786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.90674378" y3="2.25464295" z3="4.29499807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.19832748" y3="0.20871814" z3="4.93196161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.25171157" y3="0.37891625" z3="5.47859967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.95243297" y3="-0.3956473" z3="4.03925044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.09236581" y3="-0.67601985" z3="5.82815323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.52890064" y3="-1.34781235" z3="8.21682329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.05970651" y3="-2.17260173" z3="7.70755082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.20974242" y3="-0.97014505" z3="9.01228845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.28106592" y3="-1.91658236" z3="8.91676448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.58859433" y3="-2.67548357" z3="9.66735192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7899573" y3="-1.10092169" z3="9.48355103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.27722133" y3="-2.54720523" z3="7.95111389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.10194229" y3="-1.76185982" z3="7.27184997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.81296393" y3="-3.26126445" z3="7.29990942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90505054" y3="-3.25581157" z3="8.61852089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.52129365" y3="-3.73532736" z3="7.83439921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.53033639" y3="-4.07887607" z3="9.25853238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.79821987" y3="-2.33861161" z3="9.45453926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.16050874" y3="-1.48724349" z3="8.84956077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.25435757" y3="-1.91986252" z3="10.31901002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.68098392" y3="-2.87802332" z3="9.84390008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.63899953" y3="-1.67614225" z3="5.31532736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.22793514" y3="-0.29253662" z3="7.18630284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.58262169" y3="0.53171125" z3="7.52480717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.49691171" y3="-0.82020353" z3="6.09111612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.12872197" y3="-1.26951155" z3="5.15109159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.52048162" y3="-0.44144622" z3="5.9100821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.56498649" y3="-1.63219761" z3="6.83892734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.55946846" y3="0.28885603" z3="6.56275412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51836676" y3="1.09288085" z3="5.80756566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.97050144" y3="0.75329567" z3="7.48136318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.13381361" y3="-0.20421514" z3="6.82770779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.72677224" y3="-0.70417164" z3="5.92840199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14410797" y3="-0.96666524" z3="7.62623231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.21533901" y3="0.94748347" z3="7.22590223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.17433108" y3="1.98469908" z3="6.56209692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.95554495" y3="0.98093493" z3="8.31377177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9263,.7321,3.4218;-3.6968,-.3266,3.6342;-4.5584,.7878,2.5151;-4.4904,1.1273,4.284;-2.6424,1.5406,3.2517;-2.9005,2.5827,2.9788;-2.0529,1.1351,2.4036;-1.7573,1.5756,4.5023;-2.3329,2.0201,5.3343;-.9067,2.2546,4.295;-1.1983,.2087,4.932;-.2517,.3789,5.4786;-.9524,-.3956,4.0393;-2.0924,-.676,5.8282;-2.5289,-1.3478,8.2168;-3.0597,-2.1726,7.7076;-3.2097,-.9701,9.0123;-1.2811,-1.9166,8.9168;-1.5886,-2.6755,9.6674;-.79,-1.1009,9.4836;-.2772,-2.5472,7.9511;.1019,-1.7619,7.2718;-.813,-3.2613,7.2999;.9051,-3.2558,8.6185;1.5213,-3.7353,7.8344;.5303,-4.0789,9.2585;1.7982,-2.3386,9.4545;2.1605,-1.4872,8.8496;1.2544,-1.9199,10.319;2.681,-2.878,9.8439;-2.639,-1.6761,5.3153;-2.2279,-.2925,7.1863;-1.5826,.5317,7.5248;-7.4969,-.8202,6.0911;-7.1287,-1.2695,5.1511;-8.5205,-.4414,5.9101;-7.565,-1.6322,6.8389;-6.5595,.2889,6.5628;-6.5184,1.0929,5.8076;-6.9705,.7533,7.4814;-5.1338,-.2042,6.8277;-4.7268,-.7042,5.9284;-5.1441,-.9667,7.6262;-4.2153,.9475,7.2259;-4.1743,1.9847,6.5621;-3.9555,.9809,8.3138;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720105262234</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">0.001198214682 0.000203028181 0.028605189192 0.008512452656</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="132">-0.009005739 0.000111527 0.000199392 0.000232255 0.000402814 0.000441583 0.000623260 0.001012259 0.001134535 0.001648210 0.002051056 0.002508320 0.003045125 0.003247043 0.004074365 0.004473112 0.005415479 0.005964043 0.006877565 0.007200006 0.009826429 0.010328759 0.011613303 0.015292766 0.015582077 0.019153414 0.021230763 0.021825519 0.026485585 0.026919394 0.031262877 0.032980788 0.033142626 0.034757413 0.036361388 0.041657003 0.044855353 0.045444258 0.047894094 0.050761383 0.050888809 0.051720740 0.052264198 0.052853172 0.053192620 0.055098349 0.057235175 0.058143108 0.064496738 0.067360977 0.070704998 0.071327698 0.073365792 0.074286605 0.076394915 0.076932689 0.078087344 0.081433629 0.082611724 0.086841069 0.090058643 0.097565851 0.097897892 0.106809366 0.108195796 0.110620506 0.112673756 0.113422759 0.119242170 0.129723164 0.130866482 0.135185825 0.137850331 0.144199538 0.145502077 0.147461708 0.157906597 0.168758949 0.171016680 0.172404060 0.175456487 0.177277040 0.191941260 0.203371562 0.210698436 0.211906813 0.214656192 0.234767035 0.250430922 0.261810038 0.292605937 0.321262279 0.345905351 0.366798955 0.415847854 0.445908336 0.498085218 0.528083285 0.560151904 0.593831713 0.611746930 0.625751629 0.673399561 0.739060116 0.741498689 0.746973363 0.750136812 0.762120316 0.769699345 0.773142128 0.783834456 0.784740618 0.786370977 0.798426870 0.805518585 0.809206590 0.813083856 0.846873036 0.848633705 0.854906143 0.856880619 0.858232947 0.877750871 0.882568058 0.891636887 0.902111643 0.912156679 0.919144703 0.921924480 0.958238781 1.354876767 1.466463464</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="-3.9394674" y3="0.73271809" z3="3.42629372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.71015514" y3="-0.32586447" z3="3.63832826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.57610218" y3="0.78835667" z3="2.52277681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.49836875" y3="1.12930542" z3="4.29114479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.65538418" y3="1.53953603" z3="3.24888668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.91390496" y3="2.58027906" z3="2.97097713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.06805715" y3="1.12945645" z3="2.40155465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.76740936" y3="1.5824016" z3="4.4974182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.34242221" y3="2.02950141" z3="5.32839908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.91898808" y3="2.26235129" z3="4.2845519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.2023842" y3="0.21988117" z3="4.93339769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.25827536" y3="0.39773589" z3="5.48199575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.95072958" y3="-0.38603287" z3="4.04331314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.09263864" y3="-0.66758562" z3="5.83022422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.52866187" y3="-1.34335942" z3="8.21816508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06024738" y3="-2.16737073" z3="7.70867319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.20844857" y3="-0.96635271" z3="9.01467552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.28100122" y3="-1.91331763" z3="8.9163569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.58958679" y3="-2.66867265" z3="9.66997515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.78623899" y3="-1.09742248" z3="9.47948697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28110767" y3="-2.55114278" z3="7.95144553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.10088594" y3="-1.77003819" z3="7.26878295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.82047819" y3="-3.26554561" z3="7.30364141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.89823793" y3="-3.26248387" z3="8.62115195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.51248877" y3="-3.74769807" z3="7.83899192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51950966" y3="-4.08145338" z3="9.26406095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.79508877" y3="-2.34632919" z3="9.45431383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.16078044" y3="-1.49825252" z3="8.84678472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.25291545" y3="-1.9228004" z3="10.3175313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.67562844" y3="-2.88813814" z3="9.84531663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.63708466" y3="-1.66809079" z3="5.31831042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.23035441" y3="-0.28543999" z3="7.18908314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.58356053" y3="0.53721497" z3="7.52855827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.47860896" y3="-0.82396555" z3="6.08158787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.10011678" y3="-1.28134436" z3="5.14942845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.49982021" y3="-0.44601548" z3="5.88606199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.55545321" y3="-1.62978769" z3="6.83532644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54463792" y3="0.28745542" z3="6.55413331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.4942943" y3="1.08551431" z3="5.79327348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.96337485" y3="0.75973863" z3="7.46514746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.12343687" y3="-0.20791562" z3="6.8354079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.7129299" y3="-0.71813056" z3="5.94358007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14416132" y3="-0.96345909" z3="7.64048332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.20118385" y3="0.94261751" z3="7.2309103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.16283697" y3="1.98061667" z3="6.56671004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.94759165" y3="0.97978547" z3="8.32126972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9395,.7327,3.4263;-3.7102,-.3259,3.6383;-4.5761,.7884,2.5228;-4.4984,1.1293,4.2911;-2.6554,1.5395,3.2489;-2.9139,2.5803,2.971;-2.0681,1.1295,2.4016;-1.7674,1.5824,4.4974;-2.3424,2.0295,5.3284;-.919,2.2624,4.2846;-1.2024,.2199,4.9334;-.2583,.3977,5.482;-.9507,-.386,4.0433;-2.0926,-.6676,5.8302;-2.5287,-1.3434,8.2182;-3.0602,-2.1674,7.7087;-3.2084,-.9664,9.0147;-1.281,-1.9133,8.9164;-1.5896,-2.6687,9.67;-.7862,-1.0974,9.4795;-.2811,-2.5511,7.9514;.1009,-1.77,7.2688;-.8205,-3.2655,7.3036;.8982,-3.2625,8.6212;1.5125,-3.7477,7.839;.5195,-4.0815,9.2641;1.7951,-2.3463,9.4543;2.1608,-1.4983,8.8468;1.2529,-1.9228,10.3175;2.6756,-2.8881,9.8453;-2.6371,-1.6681,5.3183;-2.2304,-.2854,7.1891;-1.5836,.5372,7.5286;-7.4786,-.824,6.0816;-7.1001,-1.2813,5.1494;-8.4998,-.446,5.8861;-7.5555,-1.6298,6.8353;-6.5446,.2875,6.5541;-6.4943,1.0855,5.7933;-6.9634,.7597,7.4651;-5.1234,-.2079,6.8354;-4.7129,-.7181,5.9436;-5.1442,-.9635,7.6405;-4.2012,.9426,7.2309;-4.1628,1.9806,6.5667;-3.9476,.9798,8.3213;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720162113826</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">0.001085293319 0.000164192296 0.027174998559 0.008511559925</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="132">-0.008993399 0.000110432 0.000177824 0.000240113 0.000407667 0.000447685 0.000644672 0.001010499 0.001141149 0.001663959 0.002057995 0.002510853 0.003045763 0.003247045 0.004074369 0.004473199 0.005416683 0.005965521 0.006878481 0.007201809 0.009825521 0.010328455 0.011613163 0.015294829 0.015582721 0.019153436 0.021229126 0.021823947 0.026485915 0.026922850 0.031266881 0.032980752 0.033142146 0.034757426 0.036362170 0.041656879 0.044854734 0.045444275 0.047892538 0.050760844 0.050888780 0.051720617 0.052264241 0.052852708 0.053192449 0.055098308 0.057235044 0.058142102 0.064497961 0.067355762 0.070705264 0.071327553 0.073365288 0.074286351 0.076392054 0.076932963 0.078086633 0.081433178 0.082611701 0.086838751 0.090058458 0.097565827 0.097897610 0.106809179 0.108195863 0.110621753 0.112673578 0.113422824 0.119243049 0.129723671 0.130866569 0.135185711 0.137850286 0.144199646 0.145500608 0.147460741 0.157905622 0.168760075 0.171016644 0.172404165 0.175457695 0.177277160 0.191941209 0.203372221 0.210698911 0.211908576 0.214655852 0.234767628 0.250433294 0.261812880 0.292606382 0.321262734 0.345906818 0.366798729 0.415848720 0.445910419 0.498085144 0.528085157 0.560152522 0.593831738 0.611745197 0.625752032 0.673402449 0.739064739 0.741498740 0.746973375 0.750136823 0.762120359 0.769699336 0.773141743 0.783834769 0.784740977 0.786370863 0.798427018 0.805518568 0.809211798 0.813084562 0.846873257 0.848633781 0.854906315 0.856881757 0.858232971 0.877752798 0.882569045 0.891636937 0.902114548 0.912157518 0.919144732 0.921924413 0.958257820 1.354881319 1.466507883</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="-3.95150201" y3="0.72933599" z3="3.43352536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.72094033" y3="-0.32857766" z3="3.64796656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59275958" y3="0.78199771" z3="2.53291362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.50577883" y3="1.12897285" z3="4.30001708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.66832928" y3="1.53562758" z3="3.24711997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.92857627" y3="2.57420263" z3="2.96257745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.08303084" y3="1.12022261" z3="2.40097646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.77701596" y3="1.58911045" z3="4.49302727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35136958" y3="2.0392362" z3="5.32278259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.93169574" y3="2.27079414" z3="4.27334182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.20405146" y3="0.23230756" z3="4.93679825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.26330572" y3="0.41983404" z3="5.48797081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.94498695" y3="-0.37523877" z3="4.04990185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.09087038" y3="-0.65827831" z3="5.83360462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.52676949" y3="-1.33718872" z3="8.22131648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.05968118" y3="-2.16041118" z3="7.71193863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.20496974" y3="-0.9606296" z3="9.01921195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27884159" y3="-1.90900003" z3="8.91702781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.58799254" y3="-2.66101356" z3="9.67382841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.77954297" y3="-1.09317624" z3="9.47632316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28408157" y3="-2.55390489" z3="7.95157783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.10123814" y3="-1.7765405" z3="7.26649139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.8282994" y3="-3.26700218" z3="7.30639859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.89205855" y3="-3.27023803" z3="8.62166739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.50307051" y3="-3.76067693" z3="7.8402573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.50907213" y3="-4.08559388" z3="9.26664602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.79434486" y3="-2.35722179" z3="9.45236982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.16479449" y3="-1.51274083" z3="8.84269985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.25467672" y3="-1.92849087" z3="10.3146022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.6718143" y3="-2.90312714" z3="9.8446111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.63317857" y3="-1.6597563" z3="5.32118634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2311572" y3="-0.27683993" z3="7.19353011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.58496855" y3="0.54581226" z3="7.53397376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.46321141" y3="-0.82723885" z3="6.06918362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.07410011" y3="-1.29160265" z3="5.14495821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.48172685" y3="-0.44997326" z3="5.858887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.54963152" y3="-1.62762618" z3="6.82770402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53322874" y3="0.28653231" z3="6.54429302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.47418162" y3="1.07946824" z3="5.77886352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.96040304" y3="0.76532862" z3="7.44781923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.11590466" y3="-0.20966559" z3="6.84180147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.70121337" y3="-0.72822952" z3="5.9569258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14588941" y3="-0.95910904" z3="7.65228422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.19166321" y3="0.94064378" z3="7.23652122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.1553544" y3="1.97937844" z3="6.5720501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.94483442" y3="0.98074322" z3="8.328415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9515,.7293,3.4335;-3.7209,-.3286,3.648;-4.5928,.782,2.5329;-4.5058,1.129,4.3;-2.6683,1.5356,3.2471;-2.9286,2.5742,2.9626;-2.083,1.1202,2.401;-1.777,1.5891,4.493;-2.3514,2.0392,5.3228;-.9317,2.2708,4.2733;-1.2041,.2323,4.9368;-.2633,.4198,5.488;-.945,-.3752,4.0499;-2.0909,-.6583,5.8336;-2.5268,-1.3372,8.2213;-3.0597,-2.1604,7.7119;-3.205,-.9606,9.0192;-1.2788,-1.909,8.917;-1.588,-2.661,9.6738;-.7795,-1.0932,9.4763;-.2841,-2.5539,7.9516;.1012,-1.7765,7.2665;-.8283,-3.267,7.3064;.8921,-3.2702,8.6217;1.5031,-3.7607,7.8403;.5091,-4.0856,9.2666;1.7943,-2.3572,9.4524;2.1648,-1.5127,8.8427;1.2547,-1.9285,10.3146;2.6718,-2.9031,9.8446;-2.6332,-1.6598,5.3212;-2.2312,-.2768,7.1935;-1.585,.5458,7.534;-7.4632,-.8272,6.0692;-7.0741,-1.2916,5.145;-8.4817,-.45,5.8589;-7.5496,-1.6276,6.8277;-6.5332,.2865,6.5443;-6.4742,1.0795,5.7789;-6.9604,.7653,7.4478;-5.1159,-.2097,6.8418;-4.7012,-.7282,5.9569;-5.1459,-.9591,7.6523;-4.1917,.9406,7.2365;-4.1554,1.9794,6.5721;-3.9448,.9807,8.3284;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720202411649</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">0.000307983677 0.000080788710 0.027204295747 0.008515161318</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="132">-0.009001793 0.000100681 0.000141023 0.000262080 0.000403974 0.000446665 0.000631625 0.001015658 0.001138352 0.001669790 0.002064865 0.002514236 0.003046286 0.003247337 0.004075382 0.004474536 0.005421165 0.005966497 0.006880498 0.007206638 0.009830817 0.010329571 0.011613357 0.015296363 0.015582868 0.019154181 0.021228879 0.021823043 0.026485868 0.026925604 0.031266627 0.032980744 0.033142345 0.034757604 0.036362635 0.041656772 0.044855370 0.045444245 0.047893441 0.050760154 0.050888737 0.051720514 0.052264227 0.052852437 0.053192519 0.055098791 0.057235024 0.058142496 0.064495592 0.067356780 0.070705305 0.071326648 0.073365253 0.074286272 0.076393091 0.076932833 0.078086668 0.081432861 0.082611607 0.086839696 0.090058338 0.097565817 0.097897889 0.106809346 0.108195858 0.110621664 0.112673428 0.113422794 0.119242760 0.129723956 0.130866501 0.135185627 0.137850250 0.144199296 0.145500003 0.147460275 0.157905150 0.168760137 0.171016524 0.172404164 0.175457954 0.177277014 0.191941327 0.203366584 0.210698690 0.211909125 0.214655574 0.234766347 0.250424827 0.261812881 0.292606084 0.321262362 0.345906684 0.366798100 0.415848750 0.445910465 0.498085504 0.528085733 0.560152291 0.593831666 0.611743993 0.625751931 0.673401667 0.739065453 0.741498787 0.746973249 0.750136792 0.762120303 0.769699320 0.773140873 0.783834826 0.784740760 0.786370736 0.798426986 0.805518550 0.809209562 0.813084065 0.846873292 0.848633797 0.854905977 0.856881695 0.858232859 0.877751963 0.882569030 0.891636873 0.902114423 0.912157478 0.919144211 0.921924267 0.958256262 1.354881103 1.466505647</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="-3.96062288" y3="0.72310828" z3="3.44149106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.72741291" y3="-0.33358737" z3="3.65851921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60613337" y3="0.77160655" z3="2.54372637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.51126216" y3="1.12523828" z3="4.30901862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.67957896" y3="1.53068836" z3="3.24654502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.94297499" y3="2.56667755" z3="2.9555135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.09534786" y3="1.11092697" z3="2.40186652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.78562579" y3="1.59546318" z3="4.49008322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36025803" y3="2.0475669" z3="5.3185278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.94412897" y3="2.27986252" z3="4.26432994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.20396431" y3="0.24477852" z3="4.94100712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.26621384" y3="0.44203989" z3="5.4939329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.93782409" y3="-0.36426788" z3="4.05722694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.08554937" y3="-0.64960373" z3="5.83903792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.5239182" y3="-1.32789215" z3="8.22608613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.05951726" y3="-2.15024507" z3="7.71819141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.19907983" y3="-0.95034107" z3="9.02594341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27529801" y3="-1.90259194" z3="8.91797275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.58472988" y3="-2.65150602" z3="9.67776876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.77055619" y3="-1.08748855" z3="9.47345981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28674039" y3="-2.55458566" z3="7.95080758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.10295355" y3="-1.78050925" z3="7.26445959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.83693777" y3="-3.26430159" z3="7.3070466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.88540598" y3="-3.2786634" z3="8.6196718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.49194111" y3="-3.77402666" z3="7.83787028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.49740188" y3="-4.09083243" z3="9.26568287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.79506895" y3="-2.37149443" z3="9.44873196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.17145937" y3="-1.53049602" z3="8.83787635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.25907621" y3="-1.93777252" z3="10.31077509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.6686946" y3="-2.92350765" z3="9.84107591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.61953512" y3="-1.6560604" z3="5.32885412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.23110564" y3="-0.26656097" z3="7.19815233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.58766949" y3="0.55804596" z3="7.53898789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.45135953" y3="-0.83122572" z3="6.05612528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.05184128" y3="-1.30165516" z3="5.13939898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.467235" y3="-0.45496831" z3="5.8316827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.5467253" y3="-1.62676462" z3="6.81870767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52607482" y3="0.28515674" z3="6.53438373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.45920546" y3="1.07354916" z3="5.76497404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.96170993" y3="0.76945802" z3="7.43087726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.11195017" y3="-0.21009894" z3="6.84765679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.69189585" y3="-0.73636505" z3="5.96973462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14911933" y3="-0.95329527" z3="7.6637698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18809772" y3="0.94182308" z3="7.24086574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.15486117" y3="1.98065788" z3="6.57562854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.94390961" y3="0.98451619" z3="8.33384233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9606,.7231,3.4415;-3.7274,-.3336,3.6585;-4.6061,.7716,2.5437;-4.5113,1.1252,4.309;-2.6796,1.5307,3.2465;-2.943,2.5667,2.9555;-2.0953,1.1109,2.4019;-1.7856,1.5955,4.4901;-2.3603,2.0476,5.3185;-.9441,2.2799,4.2643;-1.204,.2448,4.941;-.2662,.442,5.4939;-.9378,-.3643,4.0572;-2.0855,-.6496,5.839;-2.5239,-1.3279,8.2261;-3.0595,-2.1502,7.7182;-3.1991,-.9503,9.0259;-1.2753,-1.9026,8.918;-1.5847,-2.6515,9.6778;-.7706,-1.0875,9.4735;-.2867,-2.5546,7.9508;.103,-1.7805,7.2645;-.8369,-3.2643,7.307;.8854,-3.2787,8.6197;1.4919,-3.774,7.8379;.4974,-4.0908,9.2657;1.7951,-2.3715,9.4487;2.1715,-1.5305,8.8379;1.2591,-1.9378,10.3108;2.6687,-2.9235,9.8411;-2.6195,-1.6561,5.3289;-2.2311,-.2666,7.1982;-1.5877,.558,7.539;-7.4514,-.8312,6.0561;-7.0518,-1.3017,5.1394;-8.4672,-.455,5.8317;-7.5467,-1.6268,6.8187;-6.5261,.2852,6.5344;-6.4592,1.0735,5.765;-6.9617,.7695,7.4309;-5.112,-.2101,6.8477;-4.6919,-.7364,5.9697;-5.1491,-.9533,7.6638;-4.1881,.9418,7.2409;-4.1549,1.9807,6.5756;-3.9439,.9845,8.3338;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720230367148</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">0.001030999712 0.000150456691 0.024849264870 0.008511358386</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="132">-0.008999741 0.000080220 0.000134287 0.000261630 0.000404247 0.000457615 0.000686555 0.001008401 0.001138200 0.001669108 0.002067610 0.002516867 0.003046181 0.003248088 0.004077336 0.004475247 0.005430584 0.005966080 0.006881994 0.007208697 0.009851323 0.010338562 0.011617356 0.015301261 0.015586025 0.019156616 0.021230634 0.021822115 0.026486221 0.026927586 0.031266550 0.032980741 0.033142271 0.034757596 0.036362983 0.041657055 0.044855603 0.045444307 0.047893627 0.050759324 0.050888883 0.051720432 0.052264204 0.052852190 0.053192751 0.055098293 0.057234474 0.058142461 0.064494178 0.067356135 0.070705206 0.071325857 0.073365313 0.074286181 0.076393034 0.076932813 0.078085926 0.081432732 0.082611456 0.086839383 0.090058191 0.097565859 0.097897952 0.106809443 0.108195880 0.110622310 0.112673634 0.113422754 0.119242872 0.129724157 0.130866403 0.135185639 0.137850183 0.144198919 0.145499908 0.147459193 0.157904768 0.168762161 0.171017028 0.172404749 0.175458624 0.177276825 0.191941405 0.203366110 0.210698753 0.211912523 0.214654302 0.234764322 0.250429912 0.261815718 0.292605832 0.321262951 0.345908818 0.366797064 0.415849214 0.445912096 0.498085839 0.528086674 0.560153349 0.593831670 0.611743400 0.625752480 0.673404486 0.739070200 0.741498952 0.746973535 0.750136787 0.762120317 0.769699305 0.773140483 0.783834820 0.784740950 0.786370653 0.798427325 0.805518523 0.809212726 0.813084456 0.846873603 0.848633857 0.854906069 0.856883158 0.858232959 0.877752132 0.882569421 0.891636832 0.902116573 0.912157923 0.919144785 0.921924105 0.958282967 1.354883877 1.466550633</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="-3.96602769" y3="0.71428183" z3="3.44586562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.72968448" y3="-0.34061922" z3="3.66846527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61335485" y3="0.7561841" z3="2.5490359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.51584462" y3="1.11997441" z3="4.31223093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.68743455" y3="1.52399964" z3="3.24433522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.95411997" y3="2.55702978" z3="2.94566055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.10229822" y3="1.09968101" z3="2.40256089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.79336904" y3="1.60133375" z3="4.48713458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.37001825" y3="2.05579339" z3="5.31295183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.95538809" y3="2.28836814" z3="4.25652312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.20402808" y3="0.25700359" z3="4.94733144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.26993035" y3="0.46409943" z3="5.50276645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.93050139" y3="-0.35466359" z3="4.06757574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.08344781" y3="-0.63827781" z3="5.84615958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.52108508" y3="-1.31585794" z3="8.23377072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06062764" y3="-2.13668202" z3="7.72759574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.19216172" y3="-0.93688166" z3="9.03624498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27158645" y3="-1.89490372" z3="8.92036502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.58105006" y3="-2.64189023" z3="9.6820432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76071459" y3="-1.08171608" z3="9.47310008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29026296" y3="-2.55251423" z3="7.94955973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.10394117" y3="-1.78043576" z3="7.26354538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.84733499" y3="-3.25694209" z3="7.30589335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.87767512" y3="-3.28686722" z3="8.61476528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.47876076" y3="-3.78573908" z3="7.83101517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.48445046" y3="-4.09703025" z3="9.26010405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.79604727" y3="-2.38843513" z3="9.44375885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.17894249" y3="-1.55000337" z3="8.83344445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.26471093" y3="-1.95114995" z3="10.30687069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.6654084" y3="-2.94835692" z3="9.83449394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.61693181" y3="-1.64602047" z3="5.33638238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.23074927" y3="-0.25374538" z3="7.20567033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.58858411" y3="0.57191983" z3="7.54626151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.43928692" y3="-0.8373542" z3="6.04388479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.03076139" y3="-1.30750779" z3="5.13144092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.45404675" y3="-0.46441575" z3="5.81036133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.53922763" y3="-1.63226619" z3="6.80605105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52072631" y3="0.28201293" z3="6.52848656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.45027551" y3="1.06978945" z3="5.75937074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.9643621" y3="0.76582579" z3="7.42086747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10801727" y3="-0.20921193" z3="6.8523722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.68307636" y3="-0.73970375" z3="5.97974588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14911553" y3="-0.94820298" z3="7.67186003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18613207" y3="0.94526085" z3="7.24455368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.15574036" y3="1.98353665" z3="6.57739614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.94660117" y3="0.99175637" z3="8.33801551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.966,.7143,3.4459;-3.7297,-.3406,3.6685;-4.6134,.7562,2.549;-4.5158,1.12,4.3122;-2.6874,1.524,3.2443;-2.9541,2.557,2.9457;-2.1023,1.0997,2.4026;-1.7934,1.6013,4.4871;-2.37,2.0558,5.313;-.9554,2.2884,4.2565;-1.204,.257,4.9473;-.2699,.4641,5.5028;-.9305,-.3547,4.0676;-2.0834,-.6383,5.8462;-2.5211,-1.3159,8.2338;-3.0606,-2.1367,7.7276;-3.1922,-.9369,9.0362;-1.2716,-1.8949,8.9204;-1.5811,-2.6419,9.682;-.7607,-1.0817,9.4731;-.2903,-2.5525,7.9496;.1039,-1.7804,7.2635;-.8473,-3.2569,7.3059;.8777,-3.2869,8.6148;1.4788,-3.7857,7.831;.4845,-4.097,9.2601;1.796,-2.3884,9.4438;2.1789,-1.55,8.8334;1.2647,-1.9511,10.3069;2.6654,-2.9484,9.8345;-2.6169,-1.646,5.3364;-2.2307,-.2537,7.2057;-1.5886,.5719,7.5463;-7.4393,-.8374,6.0439;-7.0308,-1.3075,5.1314;-8.454,-.4644,5.8104;-7.5392,-1.6323,6.8061;-6.5207,.282,6.5285;-6.4503,1.0698,5.7594;-6.9644,.7658,7.4209;-5.108,-.2092,6.8524;-4.6831,-.7397,5.9797;-5.1491,-.9482,7.6719;-4.1861,.9453,7.2446;-4.1557,1.9835,6.5774;-3.9466,.9918,8.338;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720249790636</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">0.000999906019 0.000147171026 0.024330438695 0.008508049863</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="132">-0.009006584 0.000014336 0.000119871 0.000270318 0.000403905 0.000495086 0.000667513 0.001021943 0.001137846 0.001672253 0.002070369 0.002520563 0.003046442 0.003248055 0.004078973 0.004476360 0.005447079 0.005967214 0.006884373 0.007210147 0.009885921 0.010351804 0.011625495 0.015308105 0.015594641 0.019157317 0.021234443 0.021821444 0.026486208 0.026932886 0.031266714 0.032980674 0.033142294 0.034757616 0.036363289 0.041657436 0.044855791 0.045444286 0.047893805 0.050758513 0.050888773 0.051720364 0.052264060 0.052851649 0.053192442 0.055098619 0.057234063 0.058142464 0.064494417 0.067355676 0.070705204 0.071325350 0.073365287 0.074286226 0.076392910 0.076932459 0.078085316 0.081432658 0.082611848 0.086839296 0.090058724 0.097566007 0.097898180 0.106809413 0.108196025 0.110623620 0.112673742 0.113422897 0.119243414 0.129725563 0.130866363 0.135185431 0.137850085 0.144198595 0.145499922 0.147463555 0.157904605 0.168765549 0.171017373 0.172404920 0.175459375 0.177276524 0.191941440 0.203380798 0.210698585 0.211916679 0.214655575 0.234765199 0.250443775 0.261821580 0.292605617 0.321263044 0.345910597 0.366796687 0.415849715 0.445914334 0.498086244 0.528090601 0.560153244 0.593831662 0.611745834 0.625752430 0.673404424 0.739081707 0.741499082 0.746974033 0.750136760 0.762120337 0.769699312 0.773141034 0.783836512 0.784741417 0.786370625 0.798427280 0.805518597 0.809221830 0.813085189 0.846874137 0.848634319 0.854907874 0.856886159 0.858232919 0.877764744 0.882578589 0.891638585 0.902122383 0.912161175 0.919145112 0.921923881 0.958302784 1.354886027 1.466620962</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="-3.96809923" y3="0.7050574" z3="3.45013491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.72782436" y3="-0.34817729" z3="3.67524809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61655485" y3="0.74215849" z3="2.55406793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.51837371" y3="1.11124707" z3="4.31580746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.69258924" y3="1.51864221" z3="3.24494726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.96339672" y3="2.54897029" z3="2.94109601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.10552916" y3="1.09256737" z3="2.40549391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.79918377" y3="1.60615004" z3="4.48748128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.37829353" y3="2.0616559" z3="5.31095581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.96445912" y3="2.29601791" z3="4.25369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.2030316" y3="0.26741893" z3="4.9543722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.27166166" y3="0.48243623" z3="5.5112638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.92333901" y3="-0.34594861" z3="4.07781623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.07802529" y3="-0.63051729" z3="5.85484076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51934543" y3="-1.3038363" z3="8.24208157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06324017" y3="-2.1237282" z3="7.73922727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.18540444" y3="-0.92254078" z3="9.04752539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26793815" y3="-1.88642025" z3="8.9220948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.57601474" y3="-2.63219365" z3="9.6855076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75134661" y3="-1.07498374" z3="9.47205406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29400619" y3="-2.54786795" z3="7.94628622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.10430855" y3="-1.7765304" z3="7.26182243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.85786155" y3="-3.24567998" z3="7.30145848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.87004338" y3="-3.29317366" z3="8.60608088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.46555635" y3="-3.79364754" z3="7.81913566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.47222138" y3="-4.10275531" z3="9.24930783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.79680582" y3="-2.40465042" z3="9.43637095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.18560057" y3="-1.56757841" z3="8.82792395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27010606" y3="-1.96561162" z3="10.30141217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.66216863" y3="-2.97268736" z3="9.82433015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.60064327" y3="-1.64484801" z3="5.34897224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.23244952" y3="-0.24227134" z3="7.21222721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.59382854" y3="0.58638076" z3="7.55225205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.43135842" y3="-0.84331343" z3="6.03519496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.01274253" y3="-1.32295149" z3="5.13108223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.44352049" y3="-0.4711879" z3="5.78639774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.53987866" y3="-1.63118963" z3="6.8047635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51755876" y3="0.27997367" z3="6.51925878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.44091531" y3="1.06214068" z3="5.74387638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.96872962" y3="0.77119046" z3="7.40472727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10717343" y3="-0.20944803" z3="6.8580384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.67675368" y3="-0.74806014" z3="5.99226482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15385837" y3="-0.94145104" z3="7.68433485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18694318" y3="0.94795088" z3="7.24676607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.15922182" y3="1.98469002" z3="6.57671167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.94968539" y3="0.99905767" z3="8.34118499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9681,.7051,3.4501;-3.7278,-.3482,3.6752;-4.6166,.7422,2.5541;-4.5184,1.1112,4.3158;-2.6926,1.5186,3.2449;-2.9634,2.549,2.9411;-2.1055,1.0926,2.4055;-1.7992,1.6062,4.4875;-2.3783,2.0617,5.311;-.9645,2.296,4.2537;-1.203,.2674,4.9544;-.2717,.4824,5.5113;-.9233,-.3459,4.0778;-2.078,-.6305,5.8548;-2.5193,-1.3038,8.2421;-3.0632,-2.1237,7.7392;-3.1854,-.9225,9.0475;-1.2679,-1.8864,8.9221;-1.576,-2.6322,9.6855;-.7513,-1.075,9.4721;-.294,-2.5479,7.9463;.1043,-1.7765,7.2618;-.8579,-3.2457,7.3015;.87,-3.2932,8.6061;1.4656,-3.7936,7.8191;.4722,-4.1028,9.2493;1.7968,-2.4047,9.4364;2.1856,-1.5676,8.8279;1.2701,-1.9656,10.3014;2.6622,-2.9727,9.8243;-2.6006,-1.6448,5.349;-2.2324,-.2423,7.2122;-1.5938,.5864,7.5523;-7.4314,-.8433,6.0352;-7.0127,-1.323,5.1311;-8.4435,-.4712,5.7864;-7.5399,-1.6312,6.8048;-6.5176,.28,6.5193;-6.4409,1.0621,5.7439;-6.9687,.7712,7.4047;-5.1072,-.2094,6.858;-4.6768,-.7481,5.9923;-5.1539,-.9415,7.6843;-4.1869,.948,7.2468;-4.1592,1.9847,6.5767;-3.9497,.9991,8.3412;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720260288929</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">0.001255697818 0.000236405243 0.025837336704 0.008510720653</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="132">-0.009013155 -0.000217913 0.000122292 0.000264794 0.000404448 0.000614956 0.000808658 0.001073024 0.001141701 0.001673255 0.002070914 0.002540485 0.003054989 0.003248355 0.004081677 0.004476545 0.005471612 0.005967281 0.006897436 0.007218539 0.009939224 0.010381312 0.011640305 0.015314768 0.015606958 0.019158471 0.021239101 0.021820756 0.026486236 0.026942399 0.031266695 0.032980637 0.033142314 0.034757610 0.036364075 0.041658666 0.044856283 0.045444608 0.047894410 0.050757659 0.050888940 0.051720332 0.052263820 0.052851312 0.053192460 0.055098467 0.057233913 0.058143102 0.064502387 0.067357443 0.070705065 0.071324856 0.073366472 0.074286596 0.076392929 0.076932177 0.078084402 0.081437592 0.082612901 0.086839426 0.090059983 0.097566405 0.097898256 0.106809459 0.108196120 0.110627227 0.112675767 0.113422836 0.119243745 0.129726255 0.130866281 0.135186372 0.137849933 0.144199820 0.145500120 0.147464236 0.157904199 0.168771253 0.171020889 0.172406859 0.175462553 0.177276098 0.191941609 0.203449559 0.210699764 0.211916814 0.214658621 0.234764000 0.250621789 0.261836468 0.292605777 0.321267964 0.345915997 0.366819660 0.415849700 0.445917383 0.498086868 0.528111823 0.560154039 0.593831676 0.611749691 0.625753432 0.673407789 0.739094981 0.741499521 0.746973910 0.750136756 0.762120355 0.769699628 0.773158662 0.783838103 0.784742931 0.786371162 0.798428710 0.805518973 0.809287509 0.813103511 0.846874969 0.848634382 0.854908420 0.856896718 0.858233276 0.877813768 0.882609380 0.891639171 0.902124338 0.912161312 0.919144709 0.921923999 0.958351929 1.354892948 1.466697496</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="-3.96974696" y3="0.69453626" z3="3.45147791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.72589761" y3="-0.3564128" z3="3.68493455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61810414" y3="0.72266361" z3="2.55469306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.5215683" y3="1.10548037" z3="4.31413849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.6969426" y3="1.51119667" z3="3.24096868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.97120709" y3="2.5383572" z3="2.92877617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.10765759" y3="1.08063224" z3="2.40518396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.80501394" y3="1.61190366" z3="4.48390888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.38716063" y3="2.06953981" z3="5.30414155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.97386934" y3="2.30495558" z3="4.24618696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.20115682" y3="0.27972136" z3="4.96083363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.2737812" y3="0.50497443" z3="5.52071953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.91344029" y3="-0.33638736" z3="4.08863116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.07461401" y3="-0.61905247" z3="5.86172351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51663961" y3="-1.29060657" z3="8.24984078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06461775" y3="-2.10900437" z3="7.74901463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.1791185" y3="-0.90693409" z3="9.05702376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26502071" y3="-1.87796439" z3="8.92539995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.57360679" y3="-2.6220836" z3="9.69034573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.74240151" y3="-1.06868945" z3="9.47295003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29824623" y3="-2.54459464" z3="7.94574291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.10477436" y3="-1.7747245" z3="7.26225475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.86904951" y3="-3.23614743" z3="7.30026842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.86105246" y3="-3.30104322" z3="8.60124902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.45095582" y3="-3.80453517" z3="7.81186639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.4577102" y3="-4.10898987" z3="9.24327555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.79659823" y3="-2.42212818" z3="9.43198993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.19223339" y3="-1.58744941" z3="8.82449847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27458496" y3="-1.9798466" z3="10.29835494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.65732844" y3="-2.99852469" z3="9.81802736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.59706328" y3="-1.63419885" z3="5.35578949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.23045151" y3="-0.22950104" z3="7.21921583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.59413039" y3="0.60093717" z3="7.5590472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.42245399" y3="-0.84988932" z3="6.02707235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.00448408" y3="-1.31454521" z3="5.11805386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.43666998" y3="-0.48394945" z3="5.7869054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.52392307" y3="-1.64685886" z3="6.78533572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51483132" y3="0.27453625" z3="6.52024911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.4406883" y3="1.06205815" z3="5.75224576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.96938387" y3="0.75591585" z3="7.40733802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10326729" y3="-0.20789756" z3="6.85779045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.67108336" y3="-0.74288449" z3="5.99253007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1476033" y3="-0.94067751" z3="7.68186974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18745898" y3="0.95294409" z3="7.24752909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.16220382" y3="1.98915193" z3="6.57618561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.95464902" y3="1.00647269" z3="8.34230991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9697,.6945,3.4515;-3.7259,-.3564,3.6849;-4.6181,.7227,2.5547;-4.5216,1.1055,4.3141;-2.6969,1.5112,3.241;-2.9712,2.5384,2.9288;-2.1077,1.0806,2.4052;-1.805,1.6119,4.4839;-2.3872,2.0695,5.3041;-.9739,2.305,4.2462;-1.2012,.2797,4.9608;-.2738,.505,5.5207;-.9134,-.3364,4.0886;-2.0746,-.6191,5.8617;-2.5166,-1.2906,8.2498;-3.0646,-2.109,7.749;-3.1791,-.9069,9.057;-1.265,-1.878,8.9254;-1.5736,-2.6221,9.6903;-.7424,-1.0687,9.473;-.2982,-2.5446,7.9457;.1048,-1.7747,7.2623;-.869,-3.2361,7.3003;.8611,-3.301,8.6012;1.451,-3.8045,7.8119;.4577,-4.109,9.2433;1.7966,-2.4221,9.432;2.1922,-1.5874,8.8245;1.2746,-1.9798,10.2984;2.6573,-2.9985,9.818;-2.5971,-1.6342,5.3558;-2.2305,-.2295,7.2192;-1.5941,.6009,7.559;-7.4225,-.8499,6.0271;-7.0045,-1.3145,5.1181;-8.4367,-.4839,5.7869;-7.5239,-1.6469,6.7853;-6.5148,.2745,6.5202;-6.4407,1.0621,5.7522;-6.9694,.7559,7.4073;-5.1033,-.2079,6.8578;-4.6711,-.7429,5.9925;-5.1476,-.9407,7.6819;-4.1875,.9529,7.2475;-4.1622,1.9892,6.5762;-3.9546,1.0065,8.3423;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720262599958</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">0.002198978515 0.000404156846 0.026064645076 0.008511146748</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="132">-0.009023794 -0.000420730 0.000122182 0.000269915 0.000404415 0.000667347 0.000902686 0.001130300 0.001211381 0.001683508 0.002122300 0.002600727 0.003144194 0.003248126 0.004081108 0.004480198 0.005489982 0.005968044 0.006918876 0.007229765 0.009972229 0.010417219 0.011656886 0.015313956 0.015614874 0.019157897 0.021243235 0.021820067 0.026487272 0.026948710 0.031266679 0.032980520 0.033142362 0.034757602 0.036363953 0.041659784 0.044856192 0.045444412 0.047894205 0.050756889 0.050888807 0.051720312 0.052263529 0.052850973 0.053192598 0.055101482 0.057233697 0.058146511 0.064544440 0.067379065 0.070705033 0.071324031 0.073370648 0.074288664 0.076392920 0.076933446 0.078086079 0.081455150 0.082616974 0.086839770 0.090064397 0.097566988 0.097898310 0.106810005 0.108196162 0.110633815 0.112684942 0.113422994 0.119243788 0.129726296 0.130867410 0.135186605 0.137849759 0.144208082 0.145514022 0.147472545 0.157906236 0.168777794 0.171025476 0.172409177 0.175472014 0.177276777 0.191941875 0.203598594 0.210724380 0.211971525 0.214682322 0.234762709 0.251242858 0.261861056 0.292608075 0.321271691 0.345922395 0.366974944 0.415853671 0.445917762 0.498100855 0.528228387 0.560155888 0.593831799 0.611798736 0.625753573 0.673407327 0.739113026 0.741500534 0.746980660 0.750137456 0.762120389 0.769701649 0.773274132 0.783848160 0.784745577 0.786372566 0.798429487 0.805520146 0.809511988 0.813200380 0.846875397 0.848635167 0.854909659 0.856904304 0.858235314 0.877977973 0.882688226 0.891647327 0.902128760 0.912162583 0.919144655 0.921923683 0.958360364 1.354897725 1.466728535</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="-3.96742945" y3="0.68550623" z3="3.4503321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.72063037" y3="-0.36366993" z3="3.68599416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61456342" y3="0.70973205" z3="2.55306132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.5218335" y3="1.09635948" z3="4.31110846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.69695212" y3="1.50526171" z3="3.2393607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.97403205" y3="2.5296701" z3="2.92159063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.10389023" y3="1.07283124" z3="2.40736461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.80883139" y3="1.61547189" z3="4.48379146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.39517462" y3="2.0744315" z3="5.30028986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.97996918" y3="2.31046537" z3="4.24496955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.20068602" y3="0.28861997" z3="4.96841227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.27672789" y3="0.52037384" z3="5.53058676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.90679141" y3="-0.32965326" z3="4.09996481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.07274021" y3="-0.61034499" z3="5.87008992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51596079" y3="-1.27814178" z3="8.25830741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06838605" y3="-2.09538216" z3="7.76060304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.17319241" y3="-0.89261663" z3="9.0687706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26222418" y3="-1.86908555" z3="8.92665738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.5689974" y3="-2.61325187" z3="9.69215026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.73451087" y3="-1.06219341" z3="9.4727489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.30244864" y3="-2.53736436" z3="7.94126279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.10488737" y3="-1.76694243" z3="7.26109216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.87961867" y3="-3.22085455" z3="7.29305312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.8526039" y3="-3.30583488" z3="8.59026848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.43722189" y3="-3.80905096" z3="7.79698773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.44465943" y3="-4.11442336" z3="9.2283518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.79598962" y3="-2.43869447" z3="9.42433247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.19783797" y3="-1.60447612" z3="8.82048566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27828965" y3="-1.99636142" z3="10.29310546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.65232809" y3="-3.02387555" z3="9.80696066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.58912006" y3="-1.62951474" z3="5.36698502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.23395943" y3="-0.21712443" z3="7.22623735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.59931494" y3="0.61500378" z3="7.56507337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.4141736" y3="-0.85823279" z3="6.02188689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.97931263" y3="-1.33309407" z3="5.12123724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.42788144" y3="-0.49490238" z3="5.76084075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.52399952" y3="-1.64851487" z3="6.78937684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51506028" y3="0.27187636" z3="6.51858304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.4390524" y3="1.05755351" z3="5.74704041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.97821559" y3="0.75545807" z3="7.40219682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10315102" y3="-0.20686083" z3="6.86599728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.6668358" y3="-0.74844082" z3="6.00505399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14909753" y3="-0.93429706" z3="7.69642614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18855463" y3="0.95700923" z3="7.24998984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.16605727" y3="1.99041678" z3="6.57337001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.95840969" y3="1.01761476" z3="8.34553871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9674,.6855,3.4503;-3.7206,-.3637,3.686;-4.6146,.7097,2.5531;-4.5218,1.0964,4.3111;-2.697,1.5053,3.2394;-2.974,2.5297,2.9216;-2.1039,1.0728,2.4074;-1.8088,1.6155,4.4838;-2.3952,2.0744,5.3003;-.98,2.3105,4.245;-1.2007,.2886,4.9684;-.2767,.5204,5.5306;-.9068,-.3297,4.1;-2.0727,-.6103,5.8701;-2.516,-1.2781,8.2583;-3.0684,-2.0954,7.7606;-3.1732,-.8926,9.0688;-1.2622,-1.8691,8.9267;-1.569,-2.6133,9.6922;-.7345,-1.0622,9.4727;-.3024,-2.5374,7.9413;.1049,-1.7669,7.2611;-.8796,-3.2209,7.2931;.8526,-3.3058,8.5903;1.4372,-3.8091,7.797;.4447,-4.1144,9.2284;1.796,-2.4387,9.4243;2.1978,-1.6045,8.8205;1.2783,-1.9964,10.2931;2.6523,-3.0239,9.807;-2.5891,-1.6295,5.367;-2.234,-.2171,7.2262;-1.5993,.615,7.5651;-7.4142,-.8582,6.0219;-6.9793,-1.3331,5.1212;-8.4279,-.4949,5.7608;-7.524,-1.6485,6.7894;-6.5151,.2719,6.5186;-6.4391,1.0576,5.747;-6.9782,.7555,7.4022;-5.1032,-.2069,6.866;-4.6668,-.7484,6.0051;-5.1491,-.9343,7.6964;-4.1886,.957,7.25;-4.1661,1.9904,6.5734;-3.9584,1.0176,8.3455;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720267425085</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">0.001853319800 0.000387471855 0.026904731941 0.008512619108</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="132">-0.009029372 -0.000512999 0.000128302 0.000272350 0.000407481 0.000667546 0.000920030 0.001130161 0.001216879 0.001697701 0.002186547 0.002646736 0.003247480 0.003544203 0.004090870 0.004518891 0.005488048 0.005978268 0.006952619 0.007263402 0.009969621 0.010432940 0.011665470 0.015323587 0.015613673 0.019163757 0.021243339 0.021819098 0.026487270 0.026951161 0.031266673 0.032980380 0.033142443 0.034757606 0.036363881 0.041660162 0.044856032 0.045444569 0.047894147 0.050770118 0.050889102 0.051720341 0.052263072 0.052851338 0.053192578 0.055100613 0.057233830 0.058150185 0.064600293 0.067411620 0.070705945 0.071325137 0.073373725 0.074295759 0.076392864 0.076933845 0.078084557 0.081469653 0.082618148 0.086840444 0.090067293 0.097567095 0.097898382 0.106812913 0.108196094 0.110640703 0.112711172 0.113427832 0.119247680 0.129726607 0.130867189 0.135186683 0.137849528 0.144240623 0.145557809 0.147471481 0.157907061 0.168779629 0.171028890 0.172414748 0.175503131 0.177280654 0.191944547 0.203646415 0.210727014 0.212138187 0.214691736 0.234763862 0.251905463 0.261890638 0.292610881 0.321293989 0.345926676 0.367357003 0.415867359 0.445917713 0.498128734 0.528614171 0.560159006 0.593832461 0.611894060 0.625754603 0.673407148 0.739121923 0.741502865 0.746985102 0.750137534 0.762120489 0.769704324 0.773394246 0.783852505 0.784747268 0.786379557 0.798431857 0.805522312 0.809749972 0.813358620 0.846875411 0.848635184 0.854970453 0.856908133 0.858245284 0.878046692 0.882734284 0.891647747 0.902130378 0.912162626 0.919166497 0.921923497 0.958362405 1.354908908 1.466731836</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.96659028" y3="0.67367894" z3="3.45071473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.7146911" y3="-0.37318484" z3="3.69324363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61251718" y3="0.68934666" z3="2.55187372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.52458026" y3="1.08668744" z3="4.30831911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.69980049" y3="1.49893114" z3="3.23730597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.98151742" y3="2.5201875" z3="2.91293077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.10316278" y3="1.06469053" z3="2.40880192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81405801" y3="1.62107997" z3="4.48269339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40409373" y3="2.0808759" z3="5.2959803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.98893152" y3="2.3200154" z3="4.24116151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.19794537" y3="0.30065815" z3="4.97592482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.2773862" y3="0.54234545" z3="5.54014088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.89657623" y3="-0.31970477" z3="4.11144556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.0662767" y3="-0.60101261" z3="5.87878434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51375698" y3="-1.26523967" z3="8.26700781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07104905" y3="-2.08093791" z3="7.7722252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.16651385" y3="-0.87652931" z3="9.0795519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.25940326" y3="-1.86126402" z3="8.92971173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.56576407" y3="-2.60602469" z3="9.69489853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7266885" y3="-1.05723519" z3="9.4752621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.30614842" y3="-2.53072425" z3="7.93859146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.10620692" y3="-1.75910766" z3="7.26275901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.88970721" y3="-3.20491958" z3="7.28638277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.8437749" y3="-3.31198242" z3="8.58115172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.42374052" y3="-3.81448412" z3="7.78397868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.43041017" y3="-4.12155969" z3="9.21458428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.79419948" y3="-2.45690948" z3="9.41963517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.20233456" y3="-1.62252834" z3="8.82016996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.28006865" y3="-2.01525133" z3="10.29091853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.6460639" y3="-3.05078028" z3="9.79882676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.57619685" y3="-1.62434504" z3="5.37739306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.23158242" y3="-0.20581008" z3="7.23334498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.60152923" y3="0.62979246" z3="7.5722186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.40871531" y3="-0.86527394" z3="6.01898128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.98525525" y3="-1.33002993" z3="5.11343773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.42293497" y3="-0.50545616" z3="5.77395973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.50856925" y3="-1.66079401" z3="6.77987233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51175754" y3="0.26697503" z3="6.51203471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43515817" y3="1.04997785" z3="5.73776891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.97682159" y3="0.75329969" z3="7.39233259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.1004105" y3="-0.20705416" z3="6.86638392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.6597544" y3="-0.75153539" z3="6.00972278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14791897" y3="-0.93003466" z3="7.70034187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.19161984" y3="0.96204888" z3="7.24947375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.1712678" y3="1.99348219" z3="6.57040816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96411722" y3="1.02609659" z3="8.34523755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9666,.6737,3.4507;-3.7147,-.3732,3.6932;-4.6125,.6893,2.5519;-4.5246,1.0867,4.3083;-2.6998,1.4989,3.2373;-2.9815,2.5202,2.9129;-2.1032,1.0647,2.4088;-1.8141,1.6211,4.4827;-2.4041,2.0809,5.296;-.9889,2.32,4.2412;-1.1979,.3007,4.9759;-.2774,.5423,5.5401;-.8966,-.3197,4.1114;-2.0663,-.601,5.8788;-2.5138,-1.2652,8.267;-3.071,-2.0809,7.7722;-3.1665,-.8765,9.0796;-1.2594,-1.8613,8.9297;-1.5658,-2.606,9.6949;-.7267,-1.0572,9.4753;-.3061,-2.5307,7.9386;.1062,-1.7591,7.2628;-.8897,-3.2049,7.2864;.8438,-3.312,8.5812;1.4237,-3.8145,7.784;.4304,-4.1216,9.2146;1.7942,-2.4569,9.4196;2.2023,-1.6225,8.8202;1.2801,-2.0153,10.2909;2.6461,-3.0508,9.7988;-2.5762,-1.6243,5.3774;-2.2316,-.2058,7.2333;-1.6015,.6298,7.5722;-7.4087,-.8653,6.019;-6.9853,-1.33,5.1134;-8.4229,-.5055,5.774;-7.5086,-1.6608,6.7799;-6.5118,.267,6.512;-6.4352,1.05,5.7378;-6.9768,.7533,7.3923;-5.1004,-.2071,6.8664;-4.6598,-.7515,6.0097;-5.1479,-.93,7.7003;-4.1916,.962,7.2495;-4.1713,1.9935,6.5704;-3.9641,1.0261,8.3452;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720265522385</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">0.002667309954 0.000450319611 0.028884148374 0.008507853428</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="132">-0.009028886 -0.000660483 0.000131289 0.000272282 0.000407167 0.000672488 0.000920762 0.001130395 0.001235673 0.001697334 0.002184064 0.002642424 0.003248015 0.003908956 0.004194503 0.004701548 0.005497052 0.006019366 0.006984650 0.007324080 0.009980890 0.010439638 0.011672023 0.015370768 0.015620346 0.019187674 0.021243759 0.021819694 0.026488892 0.026951517 0.031266847 0.032980233 0.033143215 0.034757668 0.036363803 0.041660182 0.044855818 0.045444427 0.047894164 0.050850663 0.050894217 0.051720382 0.052262763 0.052853536 0.053193100 0.055100663 0.057235631 0.058149663 0.064611732 0.067422322 0.070707962 0.071324905 0.073374216 0.074296816 0.076395914 0.076933718 0.078095185 0.081471376 0.082618214 0.086840967 0.090068152 0.097567034 0.097898387 0.106818858 0.108196535 0.110646336 0.112751237 0.113433499 0.119254794 0.129726367 0.130867363 0.135189251 0.137849290 0.144273494 0.145666326 0.147471673 0.157912945 0.168779920 0.171028902 0.172417820 0.175560023 0.177301964 0.191950996 0.203658087 0.210726660 0.212374740 0.214690106 0.234780129 0.252080844 0.261925568 0.292613396 0.321324732 0.345937693 0.367966580 0.415895888 0.445918322 0.498166933 0.529397919 0.560167965 0.593832836 0.611956868 0.625755355 0.673408807 0.739127109 0.741504376 0.746995493 0.750141830 0.762120653 0.769706931 0.773531099 0.783858788 0.784749807 0.786475636 0.798431966 0.805522818 0.809876485 0.813485820 0.846875472 0.848636960 0.855181917 0.856909264 0.858248494 0.878046621 0.882734537 0.891648146 0.902131688 0.912162410 0.919216836 0.921926551 0.958383886 1.354915744 1.466744648</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.96541528" y3="0.66243265" z3="3.44978472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.70952523" y3="-0.38172864" z3="3.69897439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60982565" y3="0.66984159" z3="2.54987482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.52677029" y3="1.07832785" z3="4.30383246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.70187873" y3="1.49179673" z3="3.23327281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.98761356" y3="2.50961958" z3="2.9016549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.10188685" y3="1.05470733" z3="2.40860612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81910397" y3="1.6264379" z3="4.47950776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.41332173" y3="2.08730739" z3="5.28923313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.99772174" y3="2.3287758" z3="4.23540775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.19572409" y3="0.31289327" z3="4.98166786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.27965842" y3="0.56382" z3="5.54894834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.88594605" y3="-0.30921982" z3="4.12134272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.0622362" y3="-0.59020492" z3="5.88441634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51113037" y3="-1.25283869" z3="8.27277146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07126668" y3="-2.06749508" z3="7.7798703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.16048015" y3="-0.86287629" z3="9.08720544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.25634443" y3="-1.8528029" z3="8.93104176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.56308615" y3="-2.59771598" z3="9.69600777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.71935885" y3="-1.05149796" z3="9.47637645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.30828913" y3="-2.5242471" z3="7.93606157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.11035351" y3="-1.75218783" z3="7.26446462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.89720306" y3="-3.18986763" z3="7.2800502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.83529394" y3="-3.31855678" z3="8.57389979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.41138395" y3="-3.82069336" z3="7.77365935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.41532611" y3="-4.12888571" z3="9.20215716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.79235119" y3="-2.47637988" z3="9.41789721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.2080883" y3="-1.64200586" z3="8.82348922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.28118379" y3="-2.03537616" z3="10.29131439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.63891257" y3="-3.07966443" z3="9.79428005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.56798307" y3="-1.61610036" z3="5.38400052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.23173611" y3="-0.19307192" z3="7.23855709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.60411721" y3="0.64434748" z3="7.57726491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.4025017" y3="-0.8725222" z3="6.01869406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.96144397" y3="-1.34395937" z3="5.11875614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.4193772" y3="-0.51840885" z3="5.75531862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.50691501" y3="-1.66375967" z3="6.78540845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51261702" y3="0.26432198" z3="6.51679486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.44033623" y3="1.05057879" z3="5.74694195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.97940661" y3="0.74330127" z3="7.39901226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.09899281" y3="-0.20327192" z3="6.86543224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.65918773" y3="-0.74027861" z3="6.00608059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14206504" y3="-0.93049091" z3="7.69391442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.19264793" y3="0.96684711" z3="7.24942902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.17431292" y3="1.99819454" z3="6.56935201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96943497" y3="1.03301381" z3="8.34586023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9654,.6624,3.4498;-3.7095,-.3817,3.699;-4.6098,.6698,2.5499;-4.5268,1.0783,4.3038;-2.7019,1.4918,3.2333;-2.9876,2.5096,2.9017;-2.1019,1.0547,2.4086;-1.8191,1.6264,4.4795;-2.4133,2.0873,5.2892;-.9977,2.3288,4.2354;-1.1957,.3129,4.9817;-.2797,.5638,5.5489;-.8859,-.3092,4.1213;-2.0622,-.5902,5.8844;-2.5111,-1.2528,8.2728;-3.0713,-2.0675,7.7799;-3.1605,-.8629,9.0872;-1.2563,-1.8528,8.931;-1.5631,-2.5977,9.696;-.7194,-1.0515,9.4764;-.3083,-2.5242,7.9361;.1104,-1.7522,7.2645;-.8972,-3.1899,7.2801;.8353,-3.3186,8.5739;1.4114,-3.8207,7.7737;.4153,-4.1289,9.2022;1.7924,-2.4764,9.4179;2.2081,-1.642,8.8235;1.2812,-2.0354,10.2913;2.6389,-3.0797,9.7943;-2.568,-1.6161,5.384;-2.2317,-.1931,7.2386;-1.6041,.6443,7.5773;-7.4025,-.8725,6.0187;-6.9614,-1.344,5.1188;-8.4194,-.5184,5.7553;-7.5069,-1.6638,6.7854;-6.5126,.2643,6.5168;-6.4403,1.0506,5.7469;-6.9794,.7433,7.399;-5.099,-.2033,6.8654;-4.6592,-.7403,6.0061;-5.1421,-.9305,7.6939;-4.1926,.9668,7.2494;-4.1743,1.9982,6.5694;-3.9694,1.033,8.3459;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720258214381</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">0.003281252883 0.000519336285 0.029857284557 0.008505459054</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="132">-0.009040594 -0.000759515 0.000133065 0.000272208 0.000407615 0.000671937 0.000927614 0.001130439 0.001271153 0.001709291 0.002213368 0.002722314 0.003262575 0.003981145 0.004325355 0.005016170 0.005522211 0.006088598 0.007021865 0.007410487 0.009994506 0.010452364 0.011701569 0.015427155 0.015633428 0.019235962 0.021246578 0.021846109 0.026506979 0.026953701 0.031267287 0.032980105 0.033147626 0.034757694 0.036363695 0.041660188 0.044856508 0.045444386 0.047894277 0.050887872 0.050976581 0.051720338 0.052262455 0.052851490 0.053192958 0.055101428 0.057234512 0.058149306 0.064615430 0.067421434 0.070707027 0.071324231 0.073374703 0.074296885 0.076402599 0.076933487 0.078132279 0.081474876 0.082617416 0.086841117 0.090067869 0.097567316 0.097898428 0.106827169 0.108196733 0.110652748 0.112789896 0.113445318 0.119255572 0.129726659 0.130877983 0.135191745 0.137849173 0.144306548 0.145744607 0.147470899 0.157996193 0.168781071 0.171029036 0.172418308 0.175638077 0.177344427 0.191969179 0.203785987 0.210771452 0.212670423 0.214734272 0.234803470 0.252072454 0.261951017 0.292614680 0.321414676 0.345963497 0.368704273 0.415923208 0.445920842 0.498190059 0.530628703 0.560167702 0.593832825 0.611958033 0.625756210 0.673408424 0.739132045 0.741506758 0.746995085 0.750142363 0.762120894 0.769709697 0.773868881 0.783858921 0.784753803 0.786801226 0.798432039 0.805523624 0.809920009 0.813525739 0.846875493 0.848636930 0.855421485 0.856909372 0.858254331 0.878107435 0.882763351 0.891650206 0.902136132 0.912162225 0.919237350 0.921927848 0.958388152 1.354916582 1.466751176</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.96437531" y3="0.65334803" z3="3.44628879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.70492575" y3="-0.38886534" z3="3.69769739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60777012" y3="0.65659698" z3="2.54611278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.52827996" y3="1.06841489" z3="4.29879013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.70368775" y3="1.48660642" z3="3.22896113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.99274132" y3="2.50123276" z3="2.89098735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.09946914" y3="1.04759264" z3="2.40844961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.82506263" y3="1.6324171" z3="4.47661428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42400238" y3="2.09405935" z3="5.28241358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.00686601" y3="2.33768042" z3="4.23096292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.19546811" y3="0.32545281" z3="4.98742522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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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">6</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.40130562" y3="-3.82387262" z3="7.76215859">
                           <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>
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                        </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">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.23386658" y3="-0.18035289" z3="7.24398542">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.60816009" y3="0.65853007" z3="7.58249579">
                           <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="H" id="a37" x3="-7.49725147" y3="-1.67257666" z3="6.78152418">
                           <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="a39" x3="-6.43474978" y3="1.04099273" z3="5.73554109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.98294715" y3="0.74464693" z3="7.38897212">
                           <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="a42" x3="-4.64965906" y3="-0.75532156" z3="6.0212273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14304437" y3="-0.92340016" z3="7.71349624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.1914466" y3="0.96920538" z3="7.25079192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.17693087" y3="1.99764403" z3="6.56524016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.97172921" y3="1.04300889" z3="8.34812077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9644,.6533,3.4463;-3.7049,-.3889,3.6977;-4.6078,.6566,2.5461;-4.5283,1.0684,4.2988;-2.7037,1.4866,3.229;-2.9927,2.5012,2.891;-2.0995,1.0476,2.4084;-1.8251,1.6324,4.4766;-2.424,2.0941,5.2824;-1.0069,2.3377,4.231;-1.1955,.3255,4.9874;-.2838,.585,5.5577;-.8779,-.2984,4.1313;-2.0601,-.579,5.8902;-2.5087,-1.2414,8.2784;-3.0713,-2.0555,7.7873;-3.1544,-.8514,9.0956;-1.2521,-1.8436,8.9308;-1.5575,-2.5885,9.6962;-.7115,-1.0439,9.475;-.3091,-2.5163,7.9318;.116,-1.7439,7.2647;-.9028,-3.1736,7.2719;.8276,-3.3239,8.5653;1.4013,-3.8239,7.7622;.4003,-4.1362,9.1861;1.7893,-2.4963,9.4183;2.2134,-1.6606,8.8317;1.2795,-2.0583,10.2939;2.6299,-3.1095,9.7921;-2.5619,-1.6071,5.3906;-2.2339,-.1804,7.244;-1.6082,.6585,7.5825;-7.3967,-.8802,6.0169;-6.9639,-1.3468,5.1158;-8.4118,-.527,5.7631;-7.4973,-1.6726,6.7815;-6.5093,.2593,6.5115;-6.4347,1.041,5.7355;-6.9829,.7446,7.389;-5.096,-.2056,6.8734;-4.6497,-.7553,6.0212;-5.143,-.9234,7.7135;-4.1914,.9692,7.2508;-4.1769,1.9976,6.5652;-3.9717,1.043,8.3481;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720253948697</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">0.002409714999 0.000465278948 0.029954547503 0.008483203880</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="132">-0.009064049 -0.000573532 0.000140632 0.000272417 0.000410924 0.000675442 0.000930794 0.001130380 0.001275376 0.001732025 0.002224925 0.002795128 0.003287331 0.003996761 0.004367203 0.005195507 0.005545166 0.006126697 0.007041362 0.007455525 0.009994183 0.010473681 0.011783491 0.015448363 0.015633692 0.019293729 0.021257718 0.021915693 0.026554391 0.026961243 0.031267298 0.032979875 0.033149013 0.034757861 0.036363608 0.041660230 0.044856190 0.045444432 0.047894233 0.050889815 0.051067658 0.051720751 0.052261783 0.052850420 0.053194257 0.055101064 0.057233971 0.058151440 0.064667674 0.067447997 0.070706997 0.071325520 0.073377774 0.074298499 0.076421243 0.076934281 0.078164901 0.081483391 0.082619295 0.086841113 0.090067767 0.097567666 0.097898345 0.106830485 0.108196750 0.110661644 0.112827791 0.113449579 0.119255524 0.129732259 0.130894863 0.135195642 0.137848906 0.144310470 0.145791394 0.147468973 0.158140622 0.168780986 0.171031261 0.172418218 0.175672059 0.177364040 0.191980858 0.203955776 0.210792247 0.212863393 0.214824746 0.234894622 0.252129508 0.261978017 0.292619198 0.321459900 0.346049293 0.369295733 0.415947208 0.445925140 0.498194287 0.531478277 0.560175212 0.593832839 0.611970976 0.625756456 0.673409095 0.739134144 0.741507838 0.746994771 0.750144438 0.762120970 0.769712527 0.774302762 0.783858961 0.784755576 0.787299886 0.798431998 0.805523736 0.809926868 0.813525591 0.846877514 0.848639023 0.855594458 0.856909921 0.858258818 0.878227019 0.882864883 0.891654277 0.902150611 0.912161556 0.919240910 0.921927706 0.958414824 1.354927507 1.466773448</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.9664313" y3="0.643457" z3="3.44336841">
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                        </atom>
                        <atom elementType="H" id="a2" x3="-3.70217665" y3="-0.39622388" z3="3.70365785">
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                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60847842" y3="0.63666968" z3="2.54134657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.53376689" y3="1.06255116" z3="4.29205524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.70908879" y3="1.48119041" z3="3.22263942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.00211744" y3="2.49238631" z3="2.87707285">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-2.10154348" y3="1.03938152" z3="2.40607799">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-1.8331938" y3="1.63944991" z3="4.4710687">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43613825" y3="2.10103019" z3="5.27378127">
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                        </atom>
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                        </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">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.24728435" y3="-1.83698625" z3="8.93135947">
                           <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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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.39595311" y3="-3.82509877" z3="7.75360119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.38641986" y3="-4.14628015" z3="9.16952646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                        </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">8</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.40939381" y3="-0.53492095" z3="5.75855537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.49431574" y3="-1.67317058" z3="6.79130243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.50737726" y3="0.25769117" z3="6.51424394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.4341407" y3="1.0383349" z3="5.73789523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.97750234" y3="0.74265571" z3="7.39136141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.09390627" y3="-0.20418756" z3="6.87152789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.65072672" y3="-0.74637911" z3="6.01722223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13824759" y3="-0.92484992" z3="7.70587463">
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                        </atom>
                        <atom elementType="C" id="a44" x3="-4.19270311" y3="0.9724362" z3="7.24977355">
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                        </atom>
                        <atom elementType="O" id="a45" x3="-4.17979597" y3="2.0002157" z3="6.56416519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.97425865" y3="1.04659444" z3="8.34700124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9664,.6435,3.4434;-3.7022,-.3962,3.7037;-4.6085,.6367,2.5413;-4.5338,1.0626,4.2921;-2.7091,1.4812,3.2226;-3.0021,2.4924,2.8771;-2.1015,1.0394,2.4061;-1.8332,1.6394,4.4711;-2.4361,2.101,5.2738;-1.0195,2.3495,4.2227;-1.194,.3399,4.9903;-.2866,.6109,5.5627;-.8674,-.2848,4.1381;-2.0532,-.57,5.8936;-2.5043,-1.2329,8.2815;-3.0685,-2.0467,7.792;-3.1483,-.8418,9.0996;-1.2473,-1.837,8.9314;-1.5522,-2.5827,9.6963;-.7047,-1.0388,9.4756;-.3072,-2.5092,7.9292;.1248,-1.7348,7.2688;-.9045,-3.1566,7.2627;.8217,-3.3302,8.5593;1.396,-3.8251,7.7536;.3864,-4.1463,9.1695;1.7839,-2.5175,9.4258;2.2156,-1.678,8.8503;1.2723,-2.086,10.3036;2.6189,-3.1395,9.7973;-2.5478,-1.6018,5.3945;-2.2296,-.1724,7.2466;-1.6087,.6697,7.5861;-7.3926,-.8846,6.022;-6.9518,-1.3574,5.1247;-8.4094,-.5349,5.7586;-7.4943,-1.6732,6.7913;-6.5074,.2577,6.5142;-6.4341,1.0383,5.7379;-6.9775,.7427,7.3914;-5.0939,-.2042,6.8715;-4.6507,-.7464,6.0172;-5.1382,-.9248,7.7059;-4.1927,.9724,7.2498;-4.1798,2.0002,6.5642;-3.9743,1.0466,8.347;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720248745121</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
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               <array dataType="xsd:double" dictRef="g:value" size="4">0.001674976190 0.000357755139 0.031534646412 0.008508528157</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="132">-0.009071590 -0.000260608 0.000134530 0.000273554 0.000416358 0.000673199 0.000934820 0.001131405 0.001277514 0.001751343 0.002227677 0.002826043 0.003311134 0.004005325 0.004380371 0.005239855 0.005555743 0.006129091 0.007047297 0.007460578 0.009998862 0.010496528 0.011865584 0.015448582 0.015634849 0.019329712 0.021268639 0.022005798 0.026604854 0.026970267 0.031267341 0.032979755 0.033148990 0.034757818 0.036363520 0.041662235 0.044855945 0.045444608 0.047894236 0.050893092 0.051078166 0.051721385 0.052261215 0.052854044 0.053196779 0.055103384 0.057235450 0.058149626 0.064733222 0.067485186 0.070718908 0.071327920 0.073384716 0.074299064 0.076445455 0.076934593 0.078183606 0.081505128 0.082620378 0.086846047 0.090068267 0.097567724 0.097898398 0.106830422 0.108196900 0.110667493 0.112844767 0.113452383 0.119262257 0.129734771 0.130925819 0.135195334 0.137849605 0.144319357 0.145788062 0.147471930 0.158253396 0.168781959 0.171032222 0.172420604 0.175678313 0.177377390 0.191989673 0.204009840 0.210824491 0.212908731 0.214951613 0.234910045 0.252199588 0.261979132 0.292622283 0.321509170 0.346087482 0.369528690 0.415952609 0.445936536 0.498194416 0.531875813 0.560204772 0.593832899 0.612044280 0.625761032 0.673410774 0.739150272 0.741509067 0.747002702 0.750144511 0.762123549 0.769712504 0.774666598 0.783863098 0.784755647 0.787685579 0.798431875 0.805523924 0.809931270 0.813527512 0.846880620 0.848639711 0.855624936 0.856917420 0.858259746 0.878337290 0.882885277 0.891665249 0.902163230 0.912166704 0.919270609 0.921927560 0.958476976 1.354994554 1.466794615</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.96619549" y3="0.65434626" z3="3.44595331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.70665098" y3="-0.38788237" z3="3.69916562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60966505" y3="0.65622392" z3="2.54536306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.53003266" y3="1.07088625" z3="4.29801206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.70538826" y3="1.48738922" z3="3.22787338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.99427818" y3="2.50217537" z3="2.89001504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.10180742" y3="1.04827645" z3="2.40699041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.82601173" y3="1.6326504" z3="4.47514394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42436487" y3="2.09370397" z3="5.28160015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.00814196" y3="2.33844387" z3="4.22925499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.19549979" y3="0.3256022" z3="4.98505273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.28355425" y3="0.58567877" z3="5.55470936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.87796427" y3="-0.29751611" z3="4.12842284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.05866972" y3="-0.58066934" z3="5.88789601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50778713" y3="-1.24435214" z3="8.27596013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06924114" y3="-2.05882535" z3="7.78429505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.15493561" y3="-0.85450843" z3="9.09214446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.25171927" y3="-1.84547816" z3="8.9304058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.55733534" y3="-2.59090333" z3="9.69526082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.71275592" y3="-1.04533388" z3="9.47537882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.30667217" y3="-2.51672001" z3="7.93243565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.11850648" y3="-1.7433896" z3="7.26651524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.89883424" y3="-3.17388104" z3="7.27109182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.82958542" y3="-3.32352017" z3="8.56723623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.40590727" y3="-3.82128944" z3="7.76465823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.40202647" y3="-4.13723551" z3="9.18576554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.78772177" y3="-2.4957947" z3="9.42372326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.21124951" y3="-1.65824151" z3="8.83959658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27526758" y3="-2.06057677" z3="10.299129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.62863815" y3="-3.10794162" z3="9.79801944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.55959129" y3="-1.60896516" z3="5.38788166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.23119895" y3="-0.18370503" z3="7.24174254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.60635165" y3="0.65560799" z3="7.58087883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.39831424" y3="-0.8779213" z3="6.02081925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.96201176" y3="-1.34866742" z3="5.12114319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.41421023" y3="-0.52471863" z3="5.76205934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.50039218" y3="-1.66840193" z3="6.78785657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5093682" y3="0.26098875" z3="6.51421669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.4356258" y3="1.04312274" z3="5.7393018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.97847839" y3="0.74544449" z3="7.39298687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.09621993" y3="-0.20489678" z3="6.8699845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.65362611" y3="-0.74815897" z3="6.01460141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14134571" y3="-0.92666459" z3="7.70440797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.19172915" y3="0.9686471" z3="7.24981758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.17631339" y3="1.99794431" z3="6.56642962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.97058906" y3="1.03948348" z3="8.34669148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9662,.6543,3.446;-3.7067,-.3879,3.6992;-4.6097,.6562,2.5454;-4.53,1.0709,4.298;-2.7054,1.4874,3.2279;-2.9943,2.5022,2.89;-2.1018,1.0483,2.407;-1.826,1.6327,4.4751;-2.4244,2.0937,5.2816;-1.0081,2.3384,4.2293;-1.1955,.3256,4.9851;-.2836,.5857,5.5547;-.878,-.2975,4.1284;-2.0587,-.5807,5.8879;-2.5078,-1.2444,8.276;-3.0692,-2.0588,7.7843;-3.1549,-.8545,9.0921;-1.2517,-1.8455,8.9304;-1.5573,-2.5909,9.6953;-.7128,-1.0453,9.4754;-.3067,-2.5167,7.9324;.1185,-1.7434,7.2665;-.8988,-3.1739,7.2711;.8296,-3.3235,8.5672;1.4059,-3.8213,7.7647;.402,-4.1372,9.1858;1.7877,-2.4958,9.4237;2.2112,-1.6582,8.8396;1.2753,-2.0606,10.2991;2.6286,-3.1079,9.798;-2.5596,-1.609,5.3879;-2.2312,-.1837,7.2417;-1.6064,.6556,7.5809;-7.3983,-.8779,6.0208;-6.962,-1.3487,5.1211;-8.4142,-.5247,5.7621;-7.5004,-1.6684,6.7879;-6.5094,.261,6.5142;-6.4356,1.0431,5.7393;-6.9785,.7454,7.393;-5.0962,-.2049,6.87;-4.6536,-.7482,6.0146;-5.1413,-.9267,7.7044;-4.1917,.9686,7.2498;-4.1763,1.9979,6.5664;-3.9706,1.0395,8.3467;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720266904093</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">0.000425360584 0.000096676999 0.036757080650 0.008536119293</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="132">-0.009091427 -0.000671477 0.000153257 0.000273947 0.000408075 0.000644012 0.000930504 0.001142513 0.001274638 0.001729979 0.002223968 0.002802500 0.003314605 0.003998890 0.004369291 0.005136804 0.005548733 0.006097042 0.007037065 0.007435070 0.009997857 0.010505947 0.011961378 0.015442915 0.015633357 0.019383102 0.021281577 0.022174147 0.026687955 0.026979352 0.031267808 0.032980325 0.033148295 0.034757365 0.036363547 0.041663979 0.044856374 0.045444059 0.047894256 0.050895106 0.051047010 0.051723172 0.052263470 0.052862148 0.053199128 0.055111306 0.057236114 0.058151129 0.064863800 0.067528367 0.070738866 0.071333986 0.073402443 0.074304856 0.076487838 0.076934710 0.078221102 0.081546766 0.082628643 0.086851318 0.090069797 0.097568356 0.097898622 0.106829787 0.108197046 0.110676815 0.112863829 0.113457037 0.119272338 0.129742573 0.130974440 0.135195709 0.137851629 0.144337448 0.145756022 0.147480209 0.158458120 0.168782560 0.171032925 0.172424346 0.175686581 0.177413377 0.192010491 0.204087580 0.210860014 0.212951459 0.215167675 0.234989463 0.252313135 0.261978140 0.292634066 0.321571237 0.346138104 0.369860276 0.415957652 0.445955500 0.498193738 0.532443783 0.560238467 0.593832951 0.612140464 0.625765146 0.673413657 0.739168218 0.741511168 0.747010316 0.750145009 0.762126399 0.769712527 0.775110522 0.783866232 0.784758250 0.788184039 0.798432854 0.805524250 0.809937124 0.813528725 0.846883776 0.848640794 0.855659239 0.856933814 0.858266562 0.878466445 0.882907441 0.891676938 0.902179985 0.912178329 0.919336914 0.921928341 0.958544374 1.355072390 1.466827198</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.97190629" y3="0.65792662" z3="3.44441729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.71429211" y3="-0.38469048" z3="3.6962787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61689524" y3="0.66178943" z3="2.54529995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.53336161" y3="1.07527261" z3="4.29749886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.70980558" y3="1.48843571" z3="3.22394687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.9975587" y3="2.50389112" z3="2.88709653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.10899645" y3="1.0485207" z3="2.40142598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.8273497" y3="1.63189675" z3="4.46937655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42373497" y3="2.09223435" z3="5.27780573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.00981676" y3="2.33770043" z3="4.2223791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.19584609" y3="0.32428718" z3="4.97662766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.28403782" y3="0.58392593" z3="5.54656003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.87806987" y3="-0.29700203" z3="4.11862644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.05879295" y3="-0.5833559" z3="5.87784496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50618163" y3="-1.25344235" z3="8.26438845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06218504" y3="-2.06871557" z3="7.76780352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.15874985" y3="-0.86827156" z3="9.07838897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.25140031" y3="-1.85096596" z3="8.9246932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.55853839" y3="-2.60179973" z3="9.68369833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.72059801" y3="-1.05091411" z3="9.4777315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29526097" y3="-2.51216062" z3="7.93093669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.1335014" y3="-1.73269271" z3="7.27420449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.87926407" y3="-3.16688851" z3="7.25975454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.83769054" y3="-3.31979425" z3="8.57138552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.42543411" y3="-3.80749794" z3="7.77087778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.4067684" y3="-4.14141496" z3="9.17745062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.78250234" y3="-2.49596864" z3="9.4470836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.20889302" y3="-1.65016463" z3="8.87635366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.25819446" y3="-2.07216007" z3="10.32115002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.6221016" y3="-3.10831524" z3="9.82478133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.56213544" y3="-1.6093088" z3="5.37554632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.22959904" y3="-0.18946525" z3="7.23346372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.60219371" y3="0.64717951" z3="7.57407864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.40468099" y3="-0.87227681" z3="6.03251927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.97382572" y3="-1.35062439" z3="5.13495146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.41843118" y3="-0.51421366" z3="5.77452633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.51028816" y3="-1.65728055" z3="6.80488258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.50852623" y3="0.26467396" z3="6.51770542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43802931" y3="1.04583116" z3="5.74174893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.97197017" y3="0.75203875" z3="7.39873158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.09438829" y3="-0.204734" z3="6.8663737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.65378439" y3="-0.74699937" z3="6.00762355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1377783" y3="-0.92948348" z3="7.69933672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18622787" y3="0.96544131" z3="7.24800762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.17075977" y3="1.99734132" z3="6.56773469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96379372" y3="1.03267094" z3="8.34479086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9719,.6579,3.4444;-3.7143,-.3847,3.6963;-4.6169,.6618,2.5453;-4.5334,1.0753,4.2975;-2.7098,1.4884,3.2239;-2.9976,2.5039,2.8871;-2.109,1.0485,2.4014;-1.8273,1.6319,4.4694;-2.4237,2.0922,5.2778;-1.0098,2.3377,4.2224;-1.1958,.3243,4.9766;-.284,.5839,5.5466;-.8781,-.297,4.1186;-2.0588,-.5834,5.8778;-2.5062,-1.2534,8.2644;-3.0622,-2.0687,7.7678;-3.1587,-.8683,9.0784;-1.2514,-1.851,8.9247;-1.5585,-2.6018,9.6837;-.7206,-1.0509,9.4777;-.2953,-2.5122,7.9309;.1335,-1.7327,7.2742;-.8793,-3.1669,7.2598;.8377,-3.3198,8.5714;1.4254,-3.8075,7.7709;.4068,-4.1414,9.1775;1.7825,-2.496,9.4471;2.2089,-1.6502,8.8764;1.2582,-2.0722,10.3212;2.6221,-3.1083,9.8248;-2.5621,-1.6093,5.3755;-2.2296,-.1895,7.2335;-1.6022,.6472,7.5741;-7.4047,-.8723,6.0325;-6.9738,-1.3506,5.135;-8.4184,-.5142,5.7745;-7.5103,-1.6573,6.8049;-6.5085,.2647,6.5177;-6.438,1.0458,5.7417;-6.972,.752,7.3987;-5.0944,-.2047,6.8664;-4.6538,-.747,6.0076;-5.1378,-.9295,7.6993;-4.1862,.9654,7.248;-4.1708,1.9973,6.5677;-3.9638,1.0327,8.3448;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720266112577</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">0.001180258830 0.000238664780 0.033681527035 0.008503992845</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="132">-0.009092011 0.000040369 0.000153274 0.000274946 0.000409409 0.000658434 0.000930613 0.001155211 0.001275464 0.001730115 0.002224794 0.002802602 0.003315366 0.003999672 0.004369297 0.005142531 0.005549049 0.006098244 0.007038023 0.007439557 0.010003241 0.010505939 0.011967052 0.015442920 0.015634716 0.019383506 0.021283854 0.022194467 0.026712286 0.026985538 0.031267854 0.032980414 0.033150143 0.034757402 0.036364826 0.041667439 0.044858154 0.045444361 0.047894621 0.050895035 0.051050753 0.051723671 0.052263599 0.052862714 0.053199082 0.055117105 0.057237705 0.058157721 0.064875027 0.067557229 0.070739812 0.071334453 0.073403534 0.074305118 0.076512621 0.076935593 0.078225005 0.081555086 0.082634998 0.086855686 0.090070169 0.097568404 0.097898852 0.106835124 0.108198573 0.110680103 0.112875889 0.113457473 0.119274186 0.129743933 0.130980426 0.135197164 0.137857000 0.144340277 0.145755610 0.147480644 0.158473365 0.168784008 0.171033964 0.172424442 0.175689195 0.177419566 0.192010946 0.204108852 0.210865907 0.212951388 0.215174379 0.235030769 0.252323921 0.261979598 0.292640707 0.321571353 0.346170637 0.369915661 0.415957835 0.445967964 0.498196163 0.532464076 0.560239910 0.593833085 0.612205984 0.625770316 0.673414330 0.739178824 0.741517521 0.747010378 0.750158797 0.762126554 0.769712745 0.775193207 0.783866935 0.784758385 0.788392288 0.798432972 0.805528585 0.809939061 0.813529002 0.846887167 0.848641712 0.855680979 0.856939487 0.858278490 0.878521722 0.882952054 0.891689472 0.902232922 0.912188470 0.919342173 0.921933281 0.958605451 1.355172801 1.466844695</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.97110181" y3="0.66851473" z3="3.44497117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.71751229" y3="-0.37680234" z3="3.6919708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.6168662" y3="0.67929347" z3="2.54599051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.53011905" y3="1.08413874" z3="4.30067522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.70545096" y3="1.49440498" z3="3.22822198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.98859114" y3="2.51351923" z3="2.89845481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.10774186" y3="1.05678891" z3="2.40218507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.82054635" y3="1.62476577" z3="4.47325964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.41243451" y3="2.08505907" z3="5.28496813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.99849993" y3="2.32619163" z3="4.22910127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.19787321" y3="0.30961805" z3="4.97200468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.28102342" y3="0.55907985" z3="5.53858597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.8895636" y3="-0.31075587" z3="4.10999405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.06350042" y3="-0.59549642" z3="5.87386254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50977484" y3="-1.26568685" z3="8.26037097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06380495" y3="-2.0815526" z3="7.76220159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.16522833" y3="-0.88083153" z3="9.0726232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.25565957" y3="-1.86038852" z3="8.92444095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.56270128" y3="-2.61131031" z3="9.68326441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.72862983" y3="-1.0580387" z3="9.47796222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29472723" y3="-2.51944656" z3="7.93342323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.12623805" y3="-1.74024738" z3="7.27181336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.87354037" y3="-3.18357889" z3="7.26689654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.84641793" y3="-3.31246414" z3="8.5770029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.43741109" y3="-3.80029354" z3="7.77880258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.42424086" y3="-4.13345086" z3="9.18936575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.78465903" y3="-2.47370483" z3="9.44490448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.20061815" y3="-1.62775093" z3="8.86775845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.25817116" y3="-2.04942843" z3="10.31746594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.63134852" y3="-3.07463371" z3="9.82419752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.57206978" y3="-1.61878419" z3="5.37084106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.22892171" y3="-0.20318878" z3="7.22950147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.59949056" y3="0.63221409" z3="7.57001569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.41036345" y3="-0.8642581" z3="6.03225536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.98160318" y3="-1.33888834" z3="5.13108419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.42522825" y3="-0.50461766" z3="5.77808348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.51421027" y3="-1.6531615" z3="6.80010383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51084197" y3="0.26892135" z3="6.52009226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43717722" y3="1.05036322" z3="5.74426498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.97110063" y3="0.75645013" z3="7.40207535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.09781262" y3="-0.20567221" z3="6.86656443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.6618846" y3="-0.74619042" z3="6.00601909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14148523" y3="-0.93176804" z3="7.69749332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18766869" y3="0.96259385" z3="7.24850778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.16883261" y3="1.99445386" z3="6.56982296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.95949169" y3="1.02647695" z3="8.34442307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9711,.6685,3.445;-3.7175,-.3768,3.692;-4.6169,.6793,2.546;-4.5301,1.0841,4.3007;-2.7055,1.4944,3.2282;-2.9886,2.5135,2.8985;-2.1077,1.0568,2.4022;-1.8205,1.6248,4.4733;-2.4124,2.0851,5.285;-.9985,2.3262,4.2291;-1.1979,.3096,4.972;-.281,.5591,5.5386;-.8896,-.3108,4.11;-2.0635,-.5955,5.8739;-2.5098,-1.2657,8.2604;-3.0638,-2.0816,7.7622;-3.1652,-.8808,9.0726;-1.2557,-1.8604,8.9244;-1.5627,-2.6113,9.6833;-.7286,-1.058,9.478;-.2947,-2.5194,7.9334;.1262,-1.7402,7.2718;-.8735,-3.1836,7.2669;.8464,-3.3125,8.577;1.4374,-3.8003,7.7788;.4242,-4.1335,9.1894;1.7847,-2.4737,9.4449;2.2006,-1.6278,8.8678;1.2582,-2.0494,10.3175;2.6313,-3.0746,9.8242;-2.5721,-1.6188,5.3708;-2.2289,-.2032,7.2295;-1.5995,.6322,7.57;-7.4104,-.8643,6.0323;-6.9816,-1.3389,5.1311;-8.4252,-.5046,5.7781;-7.5142,-1.6532,6.8001;-6.5108,.2689,6.5201;-6.4372,1.0504,5.7443;-6.9711,.7565,7.4021;-5.0978,-.2057,6.8666;-4.6619,-.7462,6.006;-5.1415,-.9318,7.6975;-4.1877,.9626,7.2485;-4.1688,1.9945,6.5698;-3.9595,1.0265,8.3444;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720274559438</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">0.000568022814 0.000127219124 0.032826847161 0.008505238480</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="132">-0.009091900 0.000037059 0.000168985 0.000276373 0.000405950 0.000660272 0.000930767 0.001157465 0.001275727 0.001730309 0.002225022 0.002805642 0.003315507 0.003998935 0.004369412 0.005144373 0.005551672 0.006101114 0.007037585 0.007442641 0.010010069 0.010506891 0.011974736 0.015443186 0.015636000 0.019383906 0.021285465 0.022208788 0.026736602 0.026997428 0.031267911 0.032980656 0.033155807 0.034757609 0.036365959 0.041673266 0.044859245 0.045444878 0.047894606 0.050895201 0.051057983 0.051724015 0.052264547 0.052863711 0.053199709 0.055117518 0.057237635 0.058159308 0.064877174 0.067569711 0.070741522 0.071335191 0.073404283 0.074306169 0.076529744 0.076936336 0.078227611 0.081561012 0.082636888 0.086862249 0.090070388 0.097568450 0.097898973 0.106841119 0.108199311 0.110682428 0.112888371 0.113460300 0.119275929 0.129744040 0.130984988 0.135197102 0.137859933 0.144340852 0.145756895 0.147484232 0.158473761 0.168783901 0.171034232 0.172424708 0.175691679 0.177429103 0.192011105 0.204112206 0.210867274 0.212954112 0.215184664 0.235029363 0.252326878 0.261981105 0.292642907 0.321571456 0.346179507 0.369925078 0.415958097 0.445972501 0.498198919 0.532464217 0.560243797 0.593833119 0.612250222 0.625770472 0.673414998 0.739190292 0.741521237 0.747011469 0.750160526 0.762126627 0.769712805 0.775201772 0.783870623 0.784759335 0.788446740 0.798433178 0.805528855 0.809944921 0.813530153 0.846888323 0.848641782 0.855692792 0.856942937 0.858278465 0.878544626 0.882956971 0.891701899 0.902234026 0.912192097 0.919343707 0.921938408 0.958621875 1.355202073 1.466844907</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.96782567" y3="0.67632458" z3="3.448383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.7175212" y3="-0.37084334" z3="3.6895951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61367859" y3="0.69393802" z3="2.54989439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.52532286" y3="1.08928127" z3="4.30623106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.69999841" y3="1.49994111" z3="3.2352729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.98049076" y3="2.52178001" z3="2.91196084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.10432989" y3="1.06569215" z3="2.40611819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81364822" y3="1.61990938" z3="4.48031026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40297228" y3="2.07945621" z3="5.29428323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.98796116" y3="2.31819169" z3="4.23915192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.19870155" y3="0.29851495" z3="4.97186236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.27809897" y3="0.5385374" z3="5.5363821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.89776583" y3="-0.32097242" z3="4.10656893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.06846363" y3="-0.60283651" z3="5.87333069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51345072" y3="-1.27154397" z3="8.26081129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06705333" y3="-2.08775782" z3="7.76302193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.16947626" y3="-0.88607013" z3="9.07209911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.25991288" y3="-1.86534384" z3="8.92694718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.56726184" y3="-2.61325804" z3="9.68868834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.73211975" y3="-1.06135264" z3="9.47717687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.30009123" y3="-2.52897367" z3="7.93836532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.1133673" y3="-1.75412118" z3="7.26667887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.87866569" y3="-3.20316519" z3="7.28170619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.84890476" y3="-3.30925143" z3="8.58397898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.43420043" y3="-3.80760186" z3="7.78793464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.43441492" y3="-4.12222693" z3="9.21271473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.79340254" y3="-2.45459303" z3="9.43005051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.20356646" y3="-1.61730746" z3="8.83534669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27372371" y3="-2.01660159" z3="10.30008533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.64445262" y3="-3.04830549" z3="9.81185799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.58196498" y3="-1.62358113" z3="5.37005875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.23154131" y3="-0.20994421" z3="7.22930071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.59942876" y3="0.62369076" z3="7.56893596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.41312806" y3="-0.86194574" z3="6.02583052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.98615641" y3="-1.33455716" z3="5.1229573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.42729713" y3="-0.49992805" z3="5.7739171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.51722844" y3="-1.6525848" z3="6.79288748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5134128" y3="0.26974232" z3="6.51645645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43981484" y3="1.05378006" z3="5.74385332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.97489615" y3="0.75468479" z3="7.39922314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10104993" y3="-0.20551544" z3="6.86370912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.66228958" y3="-0.7458487" z3="6.00350279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14655656" y3="-0.93267825" z3="7.69364958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18987905" y3="0.96045606" z3="7.24927922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.16850461" y3="1.99377104" z3="6.57268552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96204223" y3="1.02147446" z3="8.34483233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9678,.6763,3.4484;-3.7175,-.3708,3.6896;-4.6137,.6939,2.5499;-4.5253,1.0893,4.3062;-2.7,1.4999,3.2353;-2.9805,2.5218,2.912;-2.1043,1.0657,2.4061;-1.8136,1.6199,4.4803;-2.403,2.0795,5.2943;-.988,2.3182,4.2392;-1.1987,.2985,4.9719;-.2781,.5385,5.5364;-.8978,-.321,4.1066;-2.0685,-.6028,5.8733;-2.5135,-1.2715,8.2608;-3.0671,-2.0878,7.763;-3.1695,-.8861,9.0721;-1.2599,-1.8653,8.9269;-1.5673,-2.6133,9.6887;-.7321,-1.0614,9.4772;-.3001,-2.529,7.9384;.1134,-1.7541,7.2667;-.8787,-3.2032,7.2817;.8489,-3.3093,8.584;1.4342,-3.8076,7.7879;.4344,-4.1222,9.2127;1.7934,-2.4546,9.4301;2.2036,-1.6173,8.8353;1.2737,-2.0166,10.3001;2.6445,-3.0483,9.8119;-2.582,-1.6236,5.3701;-2.2315,-.2099,7.2293;-1.5994,.6237,7.5689;-7.4131,-.8619,6.0258;-6.9862,-1.3346,5.123;-8.4273,-.4999,5.7739;-7.5172,-1.6526,6.7929;-6.5134,.2697,6.5165;-6.4398,1.0538,5.7439;-6.9749,.7547,7.3992;-5.101,-.2055,6.8637;-4.6623,-.7458,6.0035;-5.1466,-.9327,7.6936;-4.1899,.9605,7.2493;-4.1685,1.9938,6.5727;-3.962,1.0215,8.3448;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720276197901</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">0.000639631422 0.000144188872 0.027805878159 0.008397528731</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="132">-0.009108293 -0.000104969 0.000105544 0.000290028 0.000399514 0.000649318 0.000933771 0.001178449 0.001276810 0.001733285 0.002236618 0.002845561 0.003329468 0.003993027 0.004363675 0.005048958 0.005564044 0.006099064 0.007034297 0.007447037 0.010041645 0.010505605 0.011965856 0.015457948 0.015651265 0.019379453 0.021284468 0.022206072 0.026742919 0.027013599 0.031268042 0.032980572 0.033162647 0.034757736 0.036366885 0.041685145 0.044857830 0.045445484 0.047894267 0.050896137 0.051081471 0.051723545 0.052264332 0.052863729 0.053200555 0.055110984 0.057234776 0.058152857 0.064885882 0.067576284 0.070747888 0.071338167 0.073406775 0.074308116 0.076538090 0.076938190 0.078228718 0.081559763 0.082635097 0.086865292 0.090070450 0.097568723 0.097899902 0.106845119 0.108199826 0.110682332 0.112893991 0.113464802 0.119282058 0.129744509 0.130987236 0.135197506 0.137858801 0.144345529 0.145790029 0.147484357 0.158474422 0.168783480 0.171033103 0.172424409 0.175711927 0.177424146 0.192012676 0.204120038 0.210827253 0.213021016 0.215190342 0.235011402 0.252368465 0.261983804 0.292638980 0.321572610 0.346175793 0.370017354 0.415962029 0.445974759 0.498203207 0.532564378 0.560246619 0.593833185 0.612315337 0.625769488 0.673414922 0.739212039 0.741523318 0.747012255 0.750169392 0.762126757 0.769713032 0.775211307 0.783871173 0.784757620 0.788467962 0.798433757 0.805529771 0.809987592 0.813562269 0.846894083 0.848643016 0.855749206 0.856938595 0.858279812 0.878546602 0.882959545 0.891701477 0.902226175 0.912195409 0.919359949 0.921936579 0.958631375 1.355207409 1.466846506</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.97075826" y3="0.68478804" z3="3.4475772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.72417923" y3="-0.36410916" z3="3.68677755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61737225" y3="0.70637602" z3="2.54937218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.52585158" y3="1.09813688" z3="4.30694732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.69974088" y3="1.50369722" z3="3.23524348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.97616776" y3="2.5280164" z3="2.91616686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.10739792" y3="1.06980503" z3="2.40341635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81072361" y3="1.61483459" z3="4.4792065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.39656714" y3="2.07337619" z3="5.2962275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.98271697" y3="2.31086172" z3="4.23943363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.20010002" y3="0.28884758" z3="4.96390374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.27651201" y3="0.52280929" z3="5.52623714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.90470816" y3="-0.32861354" z3="4.09538825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.07006988" y3="-0.61309669" z3="5.86507466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51497701" y3="-1.28547366" z3="8.2512622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06414486" y3="-2.10278826" z3="7.74992714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.17587951" y3="-0.90275166" z3="9.06020281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.262411" y3="-1.874845" z3="8.92302297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.57016326" y3="-2.62417509" z3="9.68314782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.74087164" y3="-1.06849634" z3="9.47591988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29440669" y3="-2.53364181" z3="7.93906224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.11479624" y3="-1.75721514" z3="7.26681535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.86532656" y3="-3.2143011" z3="7.28233238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.85895534" y3="-3.30218236" z3="8.5904721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.45332142" y3="-3.7940415" z3="7.79739809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.45014245" y3="-4.11927421" z3="9.21705225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.78947633" y3="-2.4378921" z3="9.44150248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.18880429" y3="-1.59377795" z3="8.85031759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.26220609" y3="-2.00988108" z3="10.31159968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.64733336" y3="-3.02049961" z3="9.82370049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.58490005" y3="-1.63236253" z3="5.36064434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.23067594" y3="-0.22277932" z3="7.22160486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.59641217" y3="0.60887961" z3="7.56236032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.41941398" y3="-0.8511233" z3="6.03122563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.99516711" y3="-1.32236049" z3="5.12682679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.43236033" y3="-0.48468141" z3="5.78143766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.5264" y3="-1.64353241" z3="6.79481407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51383829" y3="0.27504205" z3="6.52367616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43961881" y3="1.06143062" z3="5.75295404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.97023061" y3="0.75823412" z3="7.41021461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10157589" y3="-0.20683067" z3="6.86250763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.67006036" y3="-0.74338416" z3="5.9971919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.144787" y3="-0.93827749" z3="7.68895975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18613408" y3="0.95540736" z3="7.24889882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.16254395" y3="1.99036232" z3="6.57544087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.95383955" y3="1.01193923" z3="8.34442301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9708,.6848,3.4476;-3.7242,-.3641,3.6868;-4.6174,.7064,2.5494;-4.5259,1.0981,4.3069;-2.6997,1.5037,3.2352;-2.9762,2.528,2.9162;-2.1074,1.0698,2.4034;-1.8107,1.6148,4.4792;-2.3966,2.0734,5.2962;-.9827,2.3109,4.2394;-1.2001,.2888,4.9639;-.2765,.5228,5.5262;-.9047,-.3286,4.0954;-2.0701,-.6131,5.8651;-2.515,-1.2855,8.2513;-3.0641,-2.1028,7.7499;-3.1759,-.9028,9.0602;-1.2624,-1.8748,8.923;-1.5702,-2.6242,9.6831;-.7409,-1.0685,9.4759;-.2944,-2.5336,7.9391;.1148,-1.7572,7.2668;-.8653,-3.2143,7.2823;.859,-3.3022,8.5905;1.4533,-3.794,7.7974;.4501,-4.1193,9.2171;1.7895,-2.4379,9.4415;2.1888,-1.5938,8.8503;1.2622,-2.0099,10.3116;2.6473,-3.0205,9.8237;-2.5849,-1.6324,5.3606;-2.2307,-.2228,7.2216;-1.5964,.6089,7.5624;-7.4194,-.8511,6.0312;-6.9952,-1.3224,5.1268;-8.4324,-.4847,5.7814;-7.5264,-1.6435,6.7948;-6.5138,.275,6.5237;-6.4396,1.0614,5.753;-6.9702,.7582,7.4102;-5.1016,-.2068,6.8625;-4.6701,-.7434,5.9972;-5.1448,-.9383,7.689;-4.1861,.9554,7.2489;-4.1625,1.9904,6.5754;-3.9538,1.0119,8.3444;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720272699783</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">0.000827142114 0.000152053802 0.035076831695 0.008618735174</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="132">-0.009128684 -0.000121038 0.000106153 0.000284488 0.000396808 0.000637640 0.000935994 0.001190658 0.001295691 0.001737732 0.002244158 0.002860668 0.003336291 0.003978332 0.004356255 0.004966686 0.005572715 0.006096687 0.007025916 0.007430520 0.010066434 0.010495667 0.011973492 0.015469775 0.015663159 0.019386443 0.021285912 0.022202354 0.026752602 0.027025489 0.031268241 0.032980807 0.033162190 0.034757612 0.036368093 0.041694320 0.044857972 0.045445299 0.047894375 0.050897246 0.051098899 0.051723838 0.052264645 0.052866017 0.053201688 0.055112601 0.057234312 0.058148359 0.064895527 0.067594342 0.070749209 0.071340539 0.073412517 0.074310803 0.076548158 0.076938546 0.078230357 0.081558808 0.082635971 0.086864335 0.090071537 0.097568330 0.097901962 0.106849759 0.108199715 0.110683040 0.112901193 0.113466967 0.119290831 0.129746138 0.130988721 0.135196472 0.137860832 0.144352261 0.145816550 0.147487701 0.158475700 0.168786433 0.171033851 0.172424678 0.175725100 0.177438999 0.192014763 0.204118715 0.210837499 0.213123146 0.215192347 0.235003429 0.252488231 0.261995666 0.292644714 0.321585684 0.346189916 0.370137407 0.415977502 0.445976977 0.498216563 0.532710373 0.560257424 0.593833941 0.612402305 0.625769457 0.673417709 0.739226914 0.741525050 0.747019862 0.750172722 0.762126929 0.769713575 0.775242477 0.783877189 0.784763885 0.788475857 0.798433801 0.805531934 0.810020150 0.813609052 0.846892838 0.848643514 0.855790001 0.856939665 0.858283365 0.878554568 0.882961533 0.891704500 0.902224757 0.912191820 0.919371207 0.921939033 0.958671299 1.355212594 1.466870805</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.96675756" y3="0.68304615" z3="3.45103103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.71838181" y3="-0.36554303" z3="3.68899001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61341051" y3="0.70447243" z3="2.55303884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.52233266" y3="1.09455182" z3="4.31090272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.69740487" y3="1.50464017" z3="3.23951134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.97584804" y3="2.52826379" z3="2.92025042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.10334505" y3="1.07208015" z3="2.40825737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.80992092" y3="1.61776932" z3="4.48423393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.39729539" y3="2.07647035" z3="5.30006097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.9822059" y3="2.31417044" z3="4.24486709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.19930375" y3="0.29258128" z3="4.9706418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.27607868" y3="0.5270693" z3="5.53311064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.90353913" y3="-0.32592873" z3="4.10305977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.06967385" y3="-0.60786338" z3="5.87273468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51538622" y3="-1.27415201" z3="8.26090923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06929748" y3="-2.09104963" z3="7.76432984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.17139338" y3="-0.88723613" z3="9.07167917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26174688" y3="-1.86664919" z3="8.92799383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.56878464" y3="-2.60972788" z3="9.694542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7318" y3="-1.06015459" z3="9.47256151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.30472624" y3="-2.53741905" z3="7.94143983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.10372724" y3="-1.7681917" z3="7.26058385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.88436456" y3="-3.21931088" z3="7.29396926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.8490717" y3="-3.30829113" z3="8.58904752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.431121" y3="-3.8135988" z3="7.79518846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.43997196" y3="-4.11516336" z3="9.2285387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.79573331" y3="-2.44280182" z3="9.4206804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.19849156" y3="-1.61038225" z3="8.81524076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.28051764" y3="-1.99835383" z3="10.2898915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.65110547" y3="-3.02938821" z3="9.80247086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.58269284" y3="-1.62896064" z3="5.3703534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.23285924" y3="-0.2139587" z3="7.22811309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.60024844" y3="0.6196504" z3="7.56711466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.41297694" y3="-0.8608775" z3="6.02108459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.98447004" y3="-1.32945713" z3="5.11699463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.42726876" y3="-0.49898298" z3="5.7693491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.51761684" y3="-1.6545856" z3="6.78401467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51386215" y3="0.26918894" z3="6.51666389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43802137" y3="1.05445689" z3="5.74516353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.97678814" y3="0.75252363" z3="7.39969407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10211373" y3="-0.20762136" z3="6.86452752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.66530915" y3="-0.7482439" z3="6.00420844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14788861" y3="-0.93458904" z3="7.69472816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18988455" y3="0.95796345" z3="7.24902516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.16809949" y3="1.99109841" z3="6.57233563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96061087" y3="1.01894178" z3="8.34476037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9668,.683,3.451;-3.7184,-.3655,3.689;-4.6134,.7045,2.553;-4.5223,1.0946,4.3109;-2.6974,1.5046,3.2395;-2.9758,2.5283,2.9203;-2.1033,1.0721,2.4083;-1.8099,1.6178,4.4842;-2.3973,2.0765,5.3001;-.9822,2.3142,4.2449;-1.1993,.2926,4.9706;-.2761,.5271,5.5331;-.9035,-.3259,4.1031;-2.0697,-.6079,5.8727;-2.5154,-1.2742,8.2609;-3.0693,-2.091,7.7643;-3.1714,-.8872,9.0717;-1.2617,-1.8666,8.928;-1.5688,-2.6097,9.6945;-.7318,-1.0602,9.4726;-.3047,-2.5374,7.9414;.1037,-1.7682,7.2606;-.8844,-3.2193,7.294;.8491,-3.3083,8.589;1.4311,-3.8136,7.7952;.44,-4.1152,9.2285;1.7957,-2.4428,9.4207;2.1985,-1.6104,8.8152;1.2805,-1.9984,10.2899;2.6511,-3.0294,9.8025;-2.5827,-1.629,5.3704;-2.2329,-.214,7.2281;-1.6002,.6197,7.5671;-7.413,-.8609,6.0211;-6.9845,-1.3295,5.117;-8.4273,-.499,5.7693;-7.5176,-1.6546,6.784;-6.5139,.2692,6.5167;-6.438,1.0545,5.7452;-6.9768,.7525,7.3997;-5.1021,-.2076,6.8645;-4.6653,-.7482,6.0042;-5.1479,-.9346,7.6947;-4.1899,.958,7.249;-4.1681,1.9911,6.5723;-3.9606,1.0189,8.3448;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720276189968</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">0.000436864545 0.000082953670 0.032573369588 0.008524793683</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="132">-0.009144185 -0.000022035 0.000153357 0.000252618 0.000404548 0.000640637 0.000940002 0.001198915 0.001348793 0.001742564 0.002234701 0.002851697 0.003321062 0.003970485 0.004352083 0.004894021 0.005577704 0.006089374 0.007018618 0.007383954 0.010092736 0.010497606 0.011984792 0.015480801 0.015679962 0.019398568 0.021288104 0.022200828 0.026764692 0.027051242 0.031268462 0.032980332 0.033165422 0.034757865 0.036370211 0.041706469 0.044858002 0.045444396 0.047895306 0.050898021 0.051120387 0.051723780 0.052266439 0.052866549 0.053202509 0.055114598 0.057235241 0.058156059 0.064918291 0.067632342 0.070751341 0.071342514 0.073418794 0.074320474 0.076555396 0.076939375 0.078229354 0.081557872 0.082635774 0.086866320 0.090072184 0.097568312 0.097904568 0.106855602 0.108199406 0.110684698 0.112913416 0.113479194 0.119304473 0.129751689 0.130991296 0.135196056 0.137862998 0.144374059 0.145848210 0.147488543 0.158481509 0.168791509 0.171033927 0.172426767 0.175742505 0.177455491 0.192015971 0.204122970 0.210850437 0.213290909 0.215192106 0.235005840 0.252743582 0.262005567 0.292648786 0.321600744 0.346206753 0.370297324 0.415997403 0.445978914 0.498236774 0.532883375 0.560267544 0.593834704 0.612629757 0.625770879 0.673423700 0.739245169 0.741526308 0.747027558 0.750176158 0.762127065 0.769714557 0.775280776 0.783882702 0.784770774 0.788488720 0.798433792 0.805537733 0.810082032 0.813715340 0.846896310 0.848643739 0.855830990 0.856940170 0.858302012 0.878556826 0.882978177 0.891708245 0.902257685 0.912195401 0.919399378 0.921939821 0.958772438 1.355216956 1.466984032</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.96854548" y3="0.67219577" z3="3.44824078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.71656483" y3="-0.37422628" z3="3.69112953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.6145061" y3="0.68728935" z3="2.5497292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.526601" y3="1.08537106" z3="4.30561807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.70196377" y3="1.49735095" z3="3.23394153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.98387784" y3="2.51802197" z3="2.90855569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.10524489" y3="1.06241098" z3="2.40588107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81643634" y3="1.621209" z3="4.4789784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40686181" y3="2.08109955" z3="5.29193127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.99196817" y3="2.32042548" z3="4.2367891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.19920942" y3="0.30212664" z3="4.97317406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.27941098" y3="0.54502615" z3="5.53739274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.89685241" y3="-0.31812355" z3="4.10919509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.0668392" y3="-0.59977368" z3="5.87621753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51197071" y3="-1.26582692" z3="8.26415312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.067784" y3="-2.08181438" z3="7.76830694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.16559519" y3="-0.87884588" z3="9.07677649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.25743235" y3="-1.86087109" z3="8.92717907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.56390393" y3="-2.60841403" z3="9.68960883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.72739056" y3="-1.05747508" z3="9.47622408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.30053938" y3="-2.525486" z3="7.93611244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.11533064" y3="-1.75043338" z3="7.26633998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.88162936" y3="-3.1956709" z3="7.27779811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.84592937" y3="-3.31118633" z3="8.57902039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.43128304" y3="-3.80607772" z3="7.78112718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.42937696" y3="-4.1266064" z3="9.20272156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.79003022" y3="-2.46295454" z3="9.43113045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.19993561" y3="-1.62218384" z3="8.84223194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27032158" y3="-2.0309272" z3="10.30385195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.6406003" y3="-3.05888154" z3="9.80931934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.57718518" y3="-1.62285014" z3="5.37485599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.23149749" y3="-0.20502805" z3="7.23136832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.60060009" y3="0.62992119" z3="7.57012686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.40896813" y3="-0.86402139" z3="6.02302896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.97867516" y3="-1.33360972" z3="5.11992978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.4241994" y3="-0.50479371" z3="5.76976522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.51238742" y3="-1.65657774" z3="6.78723352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51190756" y3="0.26849005" z3="6.51705803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.435975" y3="1.051835" z3="5.74365499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.97647364" y3="0.7535292" z3="7.39833778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.09995622" y3="-0.20582672" z3="6.86777548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.66181381" y3="-0.74835773" z3="6.00932737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14595905" y3="-0.93053405" z3="7.70001102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18928743" y3="0.96187209" z3="7.24990187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.16957506" y3="1.99378291" z3="6.57101333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96118817" y3="1.02587687" z3="8.34582379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9685,.6722,3.4482;-3.7166,-.3742,3.6911;-4.6145,.6873,2.5497;-4.5266,1.0854,4.3056;-2.702,1.4974,3.2339;-2.9839,2.518,2.9086;-2.1052,1.0624,2.4059;-1.8164,1.6212,4.479;-2.4069,2.0811,5.2919;-.992,2.3204,4.2368;-1.1992,.3021,4.9732;-.2794,.545,5.5374;-.8969,-.3181,4.1092;-2.0668,-.5998,5.8762;-2.512,-1.2658,8.2642;-3.0678,-2.0818,7.7683;-3.1656,-.8788,9.0768;-1.2574,-1.8609,8.9272;-1.5639,-2.6084,9.6896;-.7274,-1.0575,9.4762;-.3005,-2.5255,7.9361;.1153,-1.7504,7.2663;-.8816,-3.1957,7.2778;.8459,-3.3112,8.579;1.4313,-3.8061,7.7811;.4294,-4.1266,9.2027;1.79,-2.463,9.4311;2.1999,-1.6222,8.8422;1.2703,-2.0309,10.3039;2.6406,-3.0589,9.8093;-2.5772,-1.6229,5.3749;-2.2315,-.205,7.2314;-1.6006,.6299,7.5701;-7.409,-.864,6.023;-6.9787,-1.3336,5.1199;-8.4242,-.5048,5.7698;-7.5124,-1.6566,6.7872;-6.5119,.2685,6.5171;-6.436,1.0518,5.7437;-6.9765,.7535,7.3983;-5.1,-.2058,6.8678;-4.6618,-.7484,6.0093;-5.146,-.9305,7.7;-4.1893,.9619,7.2499;-4.1696,1.9938,6.571;-3.9612,1.0259,8.3458;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720276789528</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">0.000378160822 0.000083229010 0.012708275446 0.003129961842</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="132">-0.009149828 0.000110235 0.000114881 0.000264149 0.000443787 0.000642208 0.000932017 0.001237941 0.001371825 0.001725096 0.002223338 0.002791453 0.003302194 0.003922282 0.004281614 0.004732179 0.005549972 0.006071964 0.007010003 0.007365492 0.010095374 0.010504636 0.012003519 0.015486837 0.015681598 0.019377801 0.021291668 0.022198356 0.026794120 0.027112391 0.031268508 0.032980606 0.033171147 0.034758619 0.036370600 0.041715746 0.044858519 0.045444433 0.047895715 0.050904328 0.051184852 0.051724030 0.052266658 0.052871246 0.053203408 0.055114739 0.057239336 0.058154502 0.064913619 0.067637594 0.070752911 0.071343842 0.073423180 0.074321108 0.076574833 0.076949706 0.078246534 0.081557216 0.082637382 0.086870134 0.090074504 0.097568703 0.097908399 0.106862858 0.108201301 0.110692180 0.112940060 0.113485958 0.119307025 0.129752958 0.130993821 0.135196849 0.137864016 0.144373566 0.145874302 0.147507297 0.158501291 0.168792555 0.171034226 0.172426001 0.175762042 0.177462529 0.192027794 0.204165559 0.210884554 0.213336576 0.215218080 0.235061155 0.252763147 0.262025018 0.292656084 0.321643399 0.346223879 0.370405424 0.416004850 0.445985977 0.498257362 0.533002053 0.560277723 0.593835526 0.612712609 0.625783798 0.673440457 0.739281763 0.741531942 0.747053818 0.750191517 0.762128167 0.769715184 0.775295443 0.783894266 0.784784050 0.788521826 0.798434646 0.805542460 0.810125234 0.813749862 0.846900525 0.848644748 0.855936584 0.856952962 0.858305500 0.878572809 0.882982805 0.891713075 0.902255709 0.912203502 0.919435594 0.921941568 0.958782287 1.355228235 1.466989357</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.96749352" y3="0.67546768" z3="3.44898169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.71641414" y3="-0.37143123" z3="3.69106832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61335261" y3="0.69186443" z3="2.55037831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.52519688" y3="1.08858839" z3="4.30666382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.70018275" y3="1.49970674" z3="3.2354977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.98120844" y3="2.5211511" z3="2.91150334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.10404976" y3="1.06528052" z3="2.40672778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81426876" y3="1.62096429" z3="4.48060787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40406611" y3="2.08038245" z3="5.29429763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.98910121" y3="2.31970676" z3="4.23927833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.19836861" y3="0.30038082" z3="4.97294567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.27827113" y3="0.54158922" z3="5.53766669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.89659327" y3="-0.31911328" z3="4.10805393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.06741318" y3="-0.6015743" z3="5.87456613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51332178" y3="-1.26943577" z3="8.26218529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06793037" y3="-2.08558089" z3="7.76527619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.16838454" y3="-0.88311926" z3="9.0739089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.25946355" y3="-1.86369613" z3="8.92723397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.56646833" y3="-2.60993359" z3="9.69071446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.72981724" y3="-1.05937823" z3="9.47522563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.30207152" y3="-2.53016155" z3="7.93813772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.11119762" y3="-1.75711384" z3="7.26455939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.88231754" y3="-3.20460945" z3="7.28353087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.84685757" y3="-3.31050098" z3="8.5831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.43097356" y3="-3.80979903" z3="7.78693152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.4326421" y3="-4.12240648" z3="9.21286761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.79225285" y3="-2.45590572" z3="9.42739676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.2006903" y3="-1.61882882" z3="8.83202009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.274056" y3="-2.01821892" z3="10.29830737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.64401404" y3="-3.04903446" z3="9.80758284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.5793614" y3="-1.62315918" z3="5.3716154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.23170248" y3="-0.20819393" z3="7.23019298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.60035816" y3="0.62606652" z3="7.5698146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.41122791" y3="-0.86316502" z3="6.02453774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.9823797" y3="-1.33503558" z3="5.12210004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.42562199" y3="-0.50227173" z3="5.77119453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.51559287" y3="-1.65429235" z3="6.79054964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51258564" y3="0.268842" z3="6.51643661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43779322" y3="1.05236636" z3="5.74306158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.97507137" y3="0.75417659" z3="7.39850419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10046812" y3="-0.20635439" z3="6.8651359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.66233963" y3="-0.7475742" z3="6.00556867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14615542" y3="-0.93254461" z3="7.69601014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.1895197" y3="0.960446" z3="7.24924484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.16883801" y3="1.99310838" z3="6.57165798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96188202" y3="1.02280095" z3="8.34504757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9675,.6755,3.449;-3.7164,-.3714,3.6911;-4.6134,.6919,2.5504;-4.5252,1.0886,4.3067;-2.7002,1.4997,3.2355;-2.9812,2.5212,2.9115;-2.104,1.0653,2.4067;-1.8143,1.621,4.4806;-2.4041,2.0804,5.2943;-.9891,2.3197,4.2393;-1.1984,.3004,4.9729;-.2783,.5416,5.5377;-.8966,-.3191,4.1081;-2.0674,-.6016,5.8746;-2.5133,-1.2694,8.2622;-3.0679,-2.0856,7.7653;-3.1684,-.8831,9.0739;-1.2595,-1.8637,8.9272;-1.5665,-2.6099,9.6907;-.7298,-1.0594,9.4752;-.3021,-2.5302,7.9381;.1112,-1.7571,7.2646;-.8823,-3.2046,7.2835;.8469,-3.3105,8.5831;1.431,-3.8098,7.7869;.4326,-4.1224,9.2129;1.7923,-2.4559,9.4274;2.2007,-1.6188,8.832;1.2741,-2.0182,10.2983;2.644,-3.049,9.8076;-2.5794,-1.6232,5.3716;-2.2317,-.2082,7.2302;-1.6004,.6261,7.5698;-7.4112,-.8632,6.0245;-6.9824,-1.335,5.1221;-8.4256,-.5023,5.7712;-7.5156,-1.6543,6.7905;-6.5126,.2688,6.5164;-6.4378,1.0524,5.7431;-6.9751,.7542,7.3985;-5.1005,-.2064,6.8651;-4.6623,-.7476,6.0056;-5.1462,-.9325,7.696;-4.1895,.9604,7.2492;-4.1688,1.9931,6.5717;-3.9619,1.0228,8.345;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720277625757</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">0.000091865635 0.000025017896 0.011168205887 0.004535509526</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004898458476 0.003265638984</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.009176143 -0.000108806 0.000069467 0.000262562 0.000468098 0.000657605 0.000945503 0.001287416 0.001387908 0.001716313 0.002212408 0.002782542 0.003293281 0.003759194 0.004294853 0.004630514 0.005561032 0.006068475 0.007004275 0.007364332 0.010112346 0.010514316 0.011979833 0.015498326 0.015695929 0.019366214 0.021288419 0.022202456 0.026810476 0.027156205 0.031269295 0.032980701 0.033183698 0.034758927 0.036373288 0.041732903 0.044858777 0.045442493 0.047893710 0.050905013 0.051237624 0.051723833 0.052269891 0.052873770 0.053204154 0.055137642 0.057240399 0.058176180 0.064916318 0.067647553 0.070758127 0.071344667 0.073425304 0.074321652 0.076596404 0.076956127 0.078255311 0.081558978 0.082639019 0.086876346 0.090075360 0.097569229 0.097910262 0.106867130 0.108202744 0.110694647 0.112966728 0.113495561 0.119312074 0.129753997 0.130994921 0.135202827 0.137871147 0.144379840 0.145910787 0.147511133 0.158510563 0.168794259 0.171034651 0.172427006 0.175771411 0.177464583 0.192037632 0.204193808 0.210944225 0.213385807 0.215227996 0.235099824 0.252800572 0.262043555 0.292672601 0.321648697 0.346244189 0.370537354 0.416007517 0.445998908 0.498267607 0.533136504 0.560281702 0.593836715 0.612797296 0.625790477 0.673449055 0.739300231 0.741535754 0.747062341 0.750211669 0.762128651 0.769715869 0.775319217 0.783897385 0.784786238 0.788575677 0.798434933 0.805545778 0.810162273 0.813810823 0.846904008 0.848646101 0.856032126 0.856953596 0.858307494 0.878579513 0.882992321 0.891715878 0.902266581 0.912216446 0.919483790 0.921941882 0.958796455 1.355240034 1.467006731</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.96748797" y3="0.67898555" z3="3.44678872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.71816621" y3="-0.36877987" z3="3.68727832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61325448" y3="0.69788812" z3="2.54808597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.52465393" y3="1.09158512" z3="4.30508347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.69872527" y3="1.50138757" z3="3.23475665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.97790683" y3="2.52400835" z3="2.91286629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.10356765" y3="1.06747709" z3="2.40500133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81225228" y3="1.61841953" z3="4.4798844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40085417" y3="2.07755036" z3="5.29459522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.9857222" y3="2.31592852" z3="4.23968628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.19894991" y3="0.29558076" z3="4.96939015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.27767335" y3="0.53360327" z3="5.53356195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.89949246" y3="-0.32311353" z3="4.10315203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.06895732" y3="-0.60615082" z3="5.87040451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51447738" y3="-1.27665744" z3="8.25705793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06654456" y3="-2.09310158" z3="7.75766947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.17229839" y3="-0.89237759" z3="9.06763571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26122882" y3="-1.86907906" z3="8.92500976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.56874836" y3="-2.61876173" z3="9.68490287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.73646371" y3="-1.06471578" z3="9.47769446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29742204" y3="-2.52898207" z3="7.9376382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.11508921" y3="-1.75221398" z3="7.26779819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.87245843" y3="-3.20408059" z3="7.27894171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.85253891" y3="-3.30612464" z3="8.58483215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.44174387" y3="-3.80064806" z3="7.7894901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.43970718" y3="-4.12158426" z3="9.21094572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.79104997" y3="-2.44962658" z3="9.43495082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.19789739" y3="-1.60935043" z3="8.8431883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.26782115" y3="-2.01642353" z3="10.30501363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.64391408" y3="-3.03980299" z3="9.81701667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.58270271" y3="-1.62634121" z3="5.36645657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.23157351" y3="-0.21441383" z3="7.22650521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.59883742" y3="0.61851532" z3="7.56688455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.41650578" y3="-0.85870061" z3="6.0312582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.99150217" y3="-1.3324891" z3="5.12789776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.43120744" y3="-0.49617671" z3="5.78071834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.51997234" y3="-1.64887102" z3="6.79805881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51365045" y3="0.27184975" z3="6.5189749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43910549" y3="1.05390241" z3="5.74379403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.97244651" y3="0.75982202" z3="7.4016471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10163647" y3="-0.20639693" z3="6.86414607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.66649432" y3="-0.7465016" z3="6.00270381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14671505" y3="-0.93400482" z3="7.69387025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18864071" y3="0.95857047" z3="7.24846563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.16665444" y3="1.99185916" z3="6.57206533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.95878005" y3="1.0189932" z3="8.34412071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9675,.679,3.4468;-3.7182,-.3688,3.6873;-4.6133,.6979,2.5481;-4.5247,1.0916,4.3051;-2.6987,1.5014,3.2348;-2.9779,2.524,2.9129;-2.1036,1.0675,2.405;-1.8123,1.6184,4.4799;-2.4009,2.0776,5.2946;-.9857,2.3159,4.2397;-1.1989,.2956,4.9694;-.2777,.5336,5.5336;-.8995,-.3231,4.1032;-2.069,-.6062,5.8704;-2.5145,-1.2767,8.2571;-3.0665,-2.0931,7.7577;-3.1723,-.8924,9.0676;-1.2612,-1.8691,8.925;-1.5687,-2.6188,9.6849;-.7365,-1.0647,9.4777;-.2974,-2.529,7.9376;.1151,-1.7522,7.2678;-.8725,-3.2041,7.2789;.8525,-3.3061,8.5848;1.4417,-3.8006,7.7895;.4397,-4.1216,9.2109;1.791,-2.4496,9.435;2.1979,-1.6094,8.8432;1.2678,-2.0164,10.305;2.6439,-3.0398,9.817;-2.5827,-1.6263,5.3665;-2.2316,-.2144,7.2265;-1.5988,.6185,7.5669;-7.4165,-.8587,6.0313;-6.9915,-1.3325,5.1279;-8.4312,-.4962,5.7807;-7.52,-1.6489,6.7981;-6.5137,.2718,6.519;-6.4391,1.0539,5.7438;-6.9724,.7598,7.4016;-5.1016,-.2064,6.8641;-4.6665,-.7465,6.0027;-5.1467,-.934,7.6939;-4.1886,.9586,7.2485;-4.1667,1.9919,6.5721;-3.9588,1.019,8.3441;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720276618778</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">0.000448985174 0.000076452836 0.011000761232 0.004211063124</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="132">-0.009190441 0.000107422 0.000132370 0.000242572 0.000484887 0.000657122 0.000938260 0.001265603 0.001332403 0.001718788 0.002206932 0.002776779 0.003296967 0.003749060 0.004291427 0.004607743 0.005559733 0.006064637 0.007002451 0.007355820 0.010115102 0.010522684 0.011990831 0.015500768 0.015698994 0.019363676 0.021289210 0.022209658 0.026824773 0.027203220 0.031269476 0.032980696 0.033191281 0.034759036 0.036374744 0.041745585 0.044858957 0.045442025 0.047893879 0.050905170 0.051256456 0.051724191 0.052270143 0.052873784 0.053204728 0.055135593 0.057239184 0.058179072 0.064924420 0.067654525 0.070759318 0.071344793 0.073427505 0.074323242 0.076607961 0.076959320 0.078257899 0.081561317 0.082640803 0.086879081 0.090075717 0.097569318 0.097911640 0.106870345 0.108203630 0.110697750 0.112990300 0.113504112 0.119314636 0.129754781 0.130997423 0.135203124 0.137873290 0.144386402 0.145921341 0.147512057 0.158513131 0.168795601 0.171035840 0.172427460 0.175778374 0.177476955 0.192042726 0.204190111 0.210948183 0.213415072 0.215230196 0.235100467 0.252832291 0.262051128 0.292677616 0.321654349 0.346267764 0.370597862 0.416010611 0.446006679 0.498272899 0.533187163 0.560287971 0.593838089 0.612978348 0.625791217 0.673451813 0.739324719 0.741539348 0.747065705 0.750222573 0.762128736 0.769716145 0.775324043 0.783899104 0.784790798 0.788628736 0.798434945 0.805548243 0.810217013 0.813854991 0.846906888 0.848646419 0.856101154 0.856956474 0.858310078 0.878581913 0.882996341 0.891721287 0.902269248 0.912218557 0.919508568 0.921943944 0.958819216 1.355241989 1.467015062</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.96757676" y3="0.67553455" z3="3.44828275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.71659946" y3="-0.37136415" z3="3.69021268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61333682" y3="0.69209501" z3="2.5496629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.52537741" y3="1.08853126" z3="4.3059364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.7001913" y3="1.49968547" z3="3.23499201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.9811128" y3="2.52111893" z3="2.91099658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.10397522" y3="1.06525956" z3="2.40629138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81442485" y3="1.62088391" z3="4.48016345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40430326" y3="2.08024657" z3="5.2938194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.98928068" y3="2.31966113" z3="4.23892234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.19850971" y3="0.30037154" z3="4.97246396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.27838169" y3="0.54158203" z3="5.53700982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.89683073" y3="-0.31906737" z3="4.10757149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.06725126" y3="-0.60172788" z3="5.87427865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51312445" y3="-1.26951322" z3="8.26182169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06750884" y3="-2.08574541" z3="7.7647911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.1683888" y3="-0.88334669" z3="9.07348483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.25924597" y3="-1.86356816" z3="8.92698274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.56622603" y3="-2.61045361" z3="9.68983912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.73018873" y3="-1.05937963" z3="9.47574622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.30112545" y3="-2.52891325" z3="7.9377977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.11286577" y3="-1.75499134" z3="7.26560095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.88100599" y3="-3.20235312" z3="7.28172846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.84712992" y3="-3.31032932" z3="8.58281398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.43188675" y3="-3.80871186" z3="7.78652984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.43217726" y3="-4.12302493" z3="9.21117408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.79192797" y3="-2.45693834" z3="9.42916019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.20139418" y3="-1.61932537" z3="8.83512878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27287092" y3="-2.01996771" z3="10.2999371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.64303425" y3="-3.05080375" z3="9.80977103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.57880638" y3="-1.62357842" z3="5.37153461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.23150336" y3="-0.2083034" z3="7.22982833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.60027253" y3="0.62606226" z3="7.56940731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.4118152" y3="-0.86320393" z3="6.02569347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.98321374" y3="-1.33548178" z3="5.12336625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.42625204" y3="-0.50234233" z3="5.77245404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.51616965" y3="-1.65397611" z3="6.79195009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51280746" y3="0.26885429" z3="6.51694805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43825604" y3="1.05213008" z3="5.74334482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.97491667" y3="0.75445427" z3="7.39910319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10050877" y3="-0.20630613" z3="6.86506752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.66274198" y3="-0.74722758" z3="6.00519469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14579501" y3="-0.93268657" z3="7.69578168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18962521" y3="0.96056419" z3="7.24904042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.168995" y3="1.99318443" z3="6.57143527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96161059" y3="1.02286809" z3="8.34482686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9676,.6755,3.4483;-3.7166,-.3714,3.6902;-4.6133,.6921,2.5497;-4.5254,1.0885,4.3059;-2.7002,1.4997,3.235;-2.9811,2.5211,2.911;-2.104,1.0653,2.4063;-1.8144,1.6209,4.4802;-2.4043,2.0802,5.2938;-.9893,2.3197,4.2389;-1.1985,.3004,4.9725;-.2784,.5416,5.537;-.8968,-.3191,4.1076;-2.0673,-.6017,5.8743;-2.5131,-1.2695,8.2618;-3.0675,-2.0857,7.7648;-3.1684,-.8833,9.0735;-1.2592,-1.8636,8.927;-1.5662,-2.6105,9.6898;-.7302,-1.0594,9.4757;-.3011,-2.5289,7.9378;.1129,-1.755,7.2656;-.881,-3.2024,7.2817;.8471,-3.3103,8.5828;1.4319,-3.8087,7.7865;.4322,-4.123,9.2112;1.7919,-2.4569,9.4292;2.2014,-1.6193,8.8351;1.2729,-2.02,10.2999;2.643,-3.0508,9.8098;-2.5788,-1.6236,5.3715;-2.2315,-.2083,7.2298;-1.6003,.6261,7.5694;-7.4118,-.8632,6.0257;-6.9832,-1.3355,5.1234;-8.4263,-.5023,5.7725;-7.5162,-1.654,6.792;-6.5128,.2689,6.5169;-6.4383,1.0521,5.7433;-6.9749,.7545,7.3991;-5.1005,-.2063,6.8651;-4.6627,-.7472,6.0052;-5.1458,-.9327,7.6958;-4.1896,.9606,7.249;-4.169,1.9932,6.5714;-3.9616,1.0229,8.3448;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720277681757</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">0.000042836805 0.000010336208 0.027495007274 0.006250418789</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.010504985090 0.007003323393</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.009247881 -0.000137687 0.000129877 0.000254736 0.000521310 0.000663962 0.000960506 0.001280439 0.001341447 0.001716494 0.002189431 0.002725961 0.003275729 0.003658277 0.004320980 0.004592234 0.005606002 0.006062364 0.006996489 0.007343501 0.010163431 0.010567899 0.012003126 0.015501448 0.015747426 0.019358459 0.021295529 0.022218918 0.026835948 0.027324336 0.031270624 0.032980729 0.033210983 0.034759813 0.036378321 0.041785007 0.044859251 0.045438644 0.047892597 0.050906893 0.051243321 0.051724317 0.052273956 0.052879034 0.053206788 0.055143646 0.057243376 0.058185083 0.064932216 0.067666385 0.070765210 0.071344996 0.073428761 0.074323194 0.076633623 0.076963251 0.078257877 0.081563650 0.082650279 0.086890103 0.090080810 0.097569642 0.097912833 0.106880470 0.108204682 0.110707193 0.113011060 0.113509602 0.119318429 0.129758526 0.131007742 0.135205552 0.137877209 0.144390479 0.145942448 0.147550994 0.158515089 0.168799445 0.171035163 0.172427604 0.175797131 0.177497555 0.192048863 0.204202594 0.210984582 0.213457761 0.215266886 0.235117272 0.252867310 0.262113029 0.292686685 0.321668513 0.346288734 0.370650429 0.416013789 0.446016360 0.498281289 0.533256875 0.560299276 0.593839879 0.613225054 0.625794376 0.673457059 0.739352229 0.741544887 0.747077410 0.750233066 0.762129001 0.769716217 0.775334111 0.783902030 0.784804791 0.788684231 0.798434949 0.805550366 0.810270701 0.813906358 0.846913328 0.848649004 0.856161514 0.856968610 0.858312334 0.878596543 0.882999937 0.891725881 0.902289951 0.912226616 0.919520947 0.921951184 0.958893474 1.355246788 1.467062545</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.96919524" y3="0.66975921" z3="3.44621918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.71611316" y3="-0.37574173" z3="3.69340421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61433661" y3="0.68088326" z3="2.54673598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.52854227" y3="1.08553894" z3="4.30171553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.70318232" y3="1.49553101" z3="3.23030901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.98575252" y3="2.51540042" z3="2.90229301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.10596446" y3="1.05903405" z3="2.4033647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81795709" y3="1.6229308" z3="4.4754645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40913605" y3="2.08305605" z3="5.28778282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.99462511" y3="2.32330174" z3="4.2322625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.19805568" y3="0.30570494" z3="4.97229679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.28015149" y3="0.55216033" z3="5.53854113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.89191138" y3="-0.31472777" z3="4.1094235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.06596692" y3="-0.59727071" z3="5.87378424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51074249" y3="-1.2670218" z3="8.26090799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.0652683" y3="-2.08277206" z3="7.76323537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.16559325" y3="-0.88180709" z3="9.07331645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.25652308" y3="-1.86198708" z3="8.92470246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.56332335" y3="-2.61265861" z3="9.68396864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.72905513" y3="-1.05954943" z3="9.47765857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29617844" y3="-2.52135786" z3="7.93350732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.12229099" y3="-1.74279134" z3="7.26945343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.87474299" y3="-3.18794708" z3="7.26943624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.84759609" y3="-3.3106636" z3="8.57645336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.43824271" y3="-3.79801539" z3="7.77771787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.42855378" y3="-4.13189281" z3="9.19089305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.78541962" y3="-2.46834299" z3="9.44142646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.19670618" y3="-1.62111634" z3="8.86262378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.2602261" y3="-2.04570346" z3="10.31562038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.63520477" y3="-3.06612362" z3="9.81838608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.57787625" y3="-1.61884522" z3="5.37035803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.23004873" y3="-0.20466058" z3="7.22978191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.59916077" y3="0.62977285" z3="7.56969338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.41120173" y3="-0.86391065" z3="6.0310766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.98248545" y3="-1.34052625" z3="5.13111157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.42490904" y3="-0.50288497" z3="5.7755582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.51705777" y3="-1.65122014" z3="6.80097332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51151416" y3="0.26929566" z3="6.51821125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43760496" y3="1.05057523" z3="5.74258555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.97255705" y3="0.75720424" z3="7.39955189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.09899383" y3="-0.20515741" z3="6.86646622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.66084161" y3="-0.74719779" z3="6.00712295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14408503" y3="-0.930505" z3="7.69823567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.1883055" y3="0.96235333" z3="7.24904902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.16873195" y3="1.99447728" z3="6.57056461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96051789" y3="1.02587571" z3="8.34464352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9692,.6698,3.4462;-3.7161,-.3757,3.6934;-4.6143,.6809,2.5467;-4.5285,1.0855,4.3017;-2.7032,1.4955,3.2303;-2.9858,2.5154,2.9023;-2.106,1.059,2.4034;-1.818,1.6229,4.4755;-2.4091,2.0831,5.2878;-.9946,2.3233,4.2323;-1.1981,.3057,4.9723;-.2802,.5522,5.5385;-.8919,-.3147,4.1094;-2.066,-.5973,5.8738;-2.5107,-1.267,8.2609;-3.0653,-2.0828,7.7632;-3.1656,-.8818,9.0733;-1.2565,-1.862,8.9247;-1.5633,-2.6127,9.684;-.7291,-1.0595,9.4777;-.2962,-2.5214,7.9335;.1223,-1.7428,7.2695;-.8747,-3.1879,7.2694;.8476,-3.3107,8.5765;1.4382,-3.798,7.7777;.4286,-4.1319,9.1909;1.7854,-2.4683,9.4414;2.1967,-1.6211,8.8626;1.2602,-2.0457,10.3156;2.6352,-3.0661,9.8184;-2.5779,-1.6188,5.3704;-2.23,-.2047,7.2298;-1.5992,.6298,7.5697;-7.4112,-.8639,6.0311;-6.9825,-1.3405,5.1311;-8.4249,-.5029,5.7756;-7.5171,-1.6512,6.801;-6.5115,.2693,6.5182;-6.4376,1.0506,5.7426;-6.9726,.7572,7.3996;-5.099,-.2052,6.8665;-4.6608,-.7472,6.0071;-5.1441,-.9305,7.6982;-4.1883,.9624,7.249;-4.1687,1.9945,6.5706;-3.9605,1.0259,8.3446;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720275354347</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">0.000502859790 0.000107963929 0.027770215130 0.006304211098</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="132">-0.009256961 0.000101146 0.000156296 0.000265955 0.000521214 0.000560657 0.000897160 0.001212649 0.001364427 0.001737500 0.002170835 0.002678773 0.003272889 0.003692717 0.004344056 0.004592029 0.005640496 0.006061228 0.006998603 0.007353638 0.010181565 0.010626789 0.012021873 0.015501887 0.015768038 0.019357477 0.021300315 0.022227811 0.026842617 0.027418981 0.031270525 0.032983820 0.033219275 0.034759592 0.036379582 0.041798730 0.044857943 0.045440473 0.047892573 0.050907854 0.051255540 0.051724750 0.052283446 0.052877214 0.053208011 0.055145450 0.057241355 0.058184344 0.064928499 0.067680541 0.070766481 0.071344731 0.073429484 0.074318235 0.076640422 0.076971799 0.078258866 0.081559554 0.082646079 0.086883040 0.090082030 0.097569799 0.097915476 0.106879156 0.108205510 0.110723358 0.113022929 0.113516160 0.119318968 0.129758251 0.131011388 0.135204963 0.137875801 0.144391894 0.145948680 0.147556233 0.158518773 0.168801469 0.171032566 0.172425020 0.175797340 0.177498618 0.192052917 0.204216352 0.211007276 0.213471895 0.215293114 0.235120488 0.252854480 0.262155252 0.292689223 0.321670399 0.346300701 0.370657306 0.416014896 0.446033613 0.498292493 0.533257412 0.560317727 0.593839943 0.613395911 0.625797723 0.673452583 0.739371767 0.741545523 0.747093666 0.750239147 0.762129319 0.769716322 0.775336819 0.783915199 0.784816873 0.788705741 0.798434875 0.805553733 0.810272664 0.813911281 0.846913946 0.848649709 0.856188859 0.856971399 0.858313970 0.878632470 0.883000188 0.891734293 0.902293094 0.912231167 0.919521657 0.921949729 0.958912611 1.355249626 1.467084351</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="-3.9676511" y3="0.67532957" z3="3.44856964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.71667943" y3="-0.37154523" z3="3.69080885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61342645" y3="0.69165993" z3="2.54991274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.52542186" y3="1.08857438" z3="4.30614689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.70023828" y3="1.49941675" z3="3.23508032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.98112078" y3="2.52084106" z3="2.91092371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.10408506" y3="1.06482061" z3="2.40640842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81440156" y3="1.6207525" z3="4.4802312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.4042232" y3="2.0802221" z3="5.29387759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.98923642" y3="2.31949183" z3="4.23887999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.19848176" y3="0.30025181" z3="4.97269673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.27842448" y3="0.54156147" z3="5.53739066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.89665359" y3="-0.31926461" z3="4.10786776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.06738851" y3="-0.60177445" z3="5.87440169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51322076" y3="-1.26976348" z3="8.26190004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06765272" y3="-2.08592067" z3="7.76479175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.16845032" y3="-0.88365058" z3="9.07360951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.25933464" y3="-1.86392115" z3="8.92699803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.56629634" y3="-2.61093507" z3="9.6897374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.73030344" y3="-1.05980369" z3="9.47589193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.3011802" y3="-2.52906629" z3="7.93773396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.1125281" y3="-1.75507256" z3="7.26546372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.88094033" y3="-3.20267206" z3="7.28175656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.84736275" y3="-3.31012748" z3="8.58261378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.43216685" y3="-3.80827182" z3="7.78623752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.43277759" y3="-4.12296764" z3="9.21099846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.79196873" y3="-2.45647377" z3="9.4288676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.20089199" y3="-1.61862698" z3="8.83485357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27295937" y3="-2.01986669" z3="10.29983484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.64341034" y3="-3.04999022" z3="9.8091947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.57920868" y3="-1.62345194" z3="5.37151751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.23156529" y3="-0.20845393" z3="7.23000911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.60023756" y3="0.62581032" z3="7.56964824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.41174296" y3="-0.86282068" z3="6.02528184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.98288256" y3="-1.33518827" z3="5.12311661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.42605961" y3="-0.50186068" z3="5.77167061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.51644529" y3="-1.65355031" z3="6.79153399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51273955" y3="0.26912859" z3="6.51675732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43788594" y3="1.05236678" z3="5.74312341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.97500827" y3="0.75480548" z3="7.39879253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.10057991" y3="-0.20622071" z3="6.86523367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.66270943" y3="-0.74729864" z3="6.00549518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14614608" y3="-0.93250996" z3="7.69603334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.1895797" y3="0.9605282" z3="7.24926206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.16884263" y3="1.9931726" z3="6.57169173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96158983" y3="1.02279181" z3="8.34504151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.9677,.6753,3.4486;-3.7167,-.3715,3.6908;-4.6134,.6917,2.5499;-4.5254,1.0886,4.3061;-2.7002,1.4994,3.2351;-2.9811,2.5208,2.9109;-2.1041,1.0648,2.4064;-1.8144,1.6208,4.4802;-2.4042,2.0802,5.2939;-.9892,2.3195,4.2389;-1.1985,.3003,4.9727;-.2784,.5416,5.5374;-.8967,-.3193,4.1079;-2.0674,-.6018,5.8744;-2.5132,-1.2698,8.2619;-3.0677,-2.0859,7.7648;-3.1685,-.8837,9.0736;-1.2593,-1.8639,8.927;-1.5663,-2.6109,9.6897;-.7303,-1.0598,9.4759;-.3012,-2.5291,7.9377;.1125,-1.7551,7.2655;-.8809,-3.2027,7.2818;.8474,-3.3101,8.5826;1.4322,-3.8083,7.7862;.4328,-4.123,9.211;1.792,-2.4565,9.4289;2.2009,-1.6186,8.8349;1.273,-2.0199,10.2998;2.6434,-3.05,9.8092;-2.5792,-1.6235,5.3715;-2.2316,-.2085,7.23;-1.6002,.6258,7.5696;-7.4117,-.8628,6.0253;-6.9829,-1.3352,5.1231;-8.4261,-.5019,5.7717;-7.5164,-1.6536,6.7915;-6.5127,.2691,6.5168;-6.4379,1.0524,5.7431;-6.975,.7548,7.3988;-5.1006,-.2062,6.8652;-4.6627,-.7473,6.0055;-5.1461,-.9325,7.696;-4.1896,.9605,7.2493;-4.1688,1.9932,6.5717;-3.9616,1.0228,8.345;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-738.720277695309</scalar>
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">FORWARD</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">BACKWARD</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="x:serial" size="132">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="132">-156.02400160 31.25049349 35.58649568 37.70606185 51.88518428 68.49191054 84.85709871 99.76398715 104.18534245 111.23001045 139.34281917 143.04602188 148.82480033 179.49914444 191.31077151 207.74988366 228.04384698 262.71198972 265.31860445 280.50735926 294.51701983 303.27241437 319.74681565 344.69001354 367.74664238 409.20366882 438.84493007 454.44123007 494.26349386 538.01283075 590.08975088 599.74532549 734.60155640 762.45203301 764.69177345 785.64962975 800.67869907 805.44193177 823.16525360 831.92681927 882.21962840 889.49942520 904.34910042 911.30005221 937.83543261 944.46786503 955.82087220 992.32861655 1003.86382813 1009.83322696 1023.78547169 1038.22890937 1077.99517949 1082.71131942 1107.90907829 1116.85763061 1127.57244383 1129.20588890 1137.13598699 1138.89568845 1157.92574006 1164.40118926 1211.93846424 1232.81413123 1252.66198875 1263.66872205 1273.28848609 1285.48246394 1314.14819793 1317.32776529 1318.34931133 1324.68131752 1337.65889597 1349.99237208 1365.64465155 1374.35702748 1384.82752937 1386.61352289 1394.68850468 1409.78940569 1420.93996644 1421.12923239 1422.08377410 1429.06614591 1430.22025003 1465.44865204 1471.13585196 1476.94170860 1480.97641160 1483.95476504 1485.55593879 1486.16846861 1488.15059385 1489.36963363 1493.36094002 1494.23470465 1494.53515543 1501.52165340 1502.60549410 1507.72752004 1528.88081099 1666.51748272 1712.33189871 2866.94649972 2954.94728450 2983.36829237 2990.38863363 3005.95539029 3009.65425401 3012.39110457 3016.31462631 3017.60638108 3020.96539165 3023.55416018 3036.70280586 3041.13227603 3041.57340009 3043.67859838 3062.82622766 3074.72148089 3080.14782107 3085.50391526 3096.11390996 3098.97249075 3099.47547827 3103.36858623 3104.11113366 3112.81746938 3114.30257409 3114.90955092 3121.48454537 3146.54839794</array>
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</formula>
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                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.916,1.7249,-.9333;-2.1521,1.3388,-1.6297;-3.8399,1.9478,-1.5003;-3.123,.9306,-.196;-2.4033,2.9627,-.201;-3.2173,3.3776,.4255;-2.1439,3.7534,-.9348;-1.1929,2.7,.7022;-1.4653,1.9326,1.4491;-.9779,3.6349,1.2565;.088,2.2712,-.0334;.9534,2.5438,.5994;.1853,2.8362,-.979;.2378,.7792,-.3983;1.3062,-1.3914,.3031;1.0044,-1.688,-.7175;1.0147,-2.2248,.9797;2.8402,-1.2791,.3469;3.2885,-2.2672,.1089;3.1519,-1.0386,1.3826;3.403,-.2332,-.6167;3.0672,.7689,-.2923;2.945,-.3846,-1.6104;4.9283,-.24,-.7522;5.2219,.4985,-1.5222;5.2598,-1.2263,-1.1328;5.6768,.073,.5435;5.3461,1.041,.9628;5.4956,-.6979,1.3126;6.7681,.1304,.3773;.0559,.4395,-1.5858;.575,-.1201,.649;.854,.3401,1.6083;-3.6802,-2.7677,-1.2477;-3.5672,-2.0446,-2.0755;-4.7355,-3.0983,-1.2255;-3.0559,-3.6473,-1.4927;-3.2546,-2.138,.0764;-3.9021,-1.2747,.3072;-3.4086,-2.8634,.8996;-1.7995,-1.6648,.0654;-1.6296,-.99,-.7945;-1.1277,-2.5288,-.083;-1.4302,-.9407,1.3608;-2.1832,-.0883,1.8428;-.769,-1.5334,2.045;</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">-738.720277695309</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.418147097129</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.302130598180</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">0.436054326149</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439831064426</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.280446630883</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">0.000067476929</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053753812</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">0.000118532904</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.368345533745</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.351932161564</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">-738.720277695309</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.418147097129</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.302130598180</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">0.436054326149</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439831064426</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.280446630883</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">0.000067476929</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053753812</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">0.000118532904</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.368345533745</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.351932161564</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-3.9676511" y3="0.67532957" z3="3.44856964">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-3.71667943" y3="-0.37154523" z3="3.69080885">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-4.61342645" y3="0.69165993" z3="2.54991274">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-4.52542186" y3="1.08857438" z3="4.30614689">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-2.70023828" y3="1.49941675" z3="3.23508032">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-2.98112078" y3="2.52084106" z3="2.91092371">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-2.10408506" y3="1.06482061" z3="2.40640842">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-1.81440156" y3="1.6207525" z3="4.4802312">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-2.4042232" y3="2.0802221" z3="5.29387759">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-0.98923642" y3="2.31949183" z3="4.23887999">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-1.19848176" y3="0.30025181" z3="4.97269673">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-0.27842448" y3="0.54156147" z3="5.53739066">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-0.89665359" y3="-0.31926461" z3="4.10786776">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-2.06738851" y3="-0.60177445" z3="5.87440169">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.51322076" y3="-1.26976348" z3="8.26190004">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-3.06765272" y3="-2.08592067" z3="7.76479175">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-3.16845032" y3="-0.88365058" z3="9.07360951">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-1.25933464" y3="-1.86392115" z3="8.92699803">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-1.56629634" y3="-2.61093507" z3="9.6897374">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-0.73030344" y3="-1.05980369" z3="9.47589193">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="-0.3011802" y3="-2.52906629" z3="7.93773396">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="0.1125281" y3="-1.75507256" z3="7.26546372">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="-0.88094033" y3="-3.20267206" z3="7.28175656">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="0.84736275" y3="-3.31012748" z3="8.58261378">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="1.43216685" y3="-3.80827182" z3="7.78623752">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="0.43277759" y3="-4.12296764" z3="9.21099846">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="1.79196873" y3="-2.45647377" z3="9.4288676">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="2.20089199" y3="-1.61862698" z3="8.83485357">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="1.27295937" y3="-2.01986669" z3="10.29983484">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="2.64341034" y3="-3.04999022" z3="9.8091947">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-2.57920868" y3="-1.62345194" z3="5.37151751">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="C" id="a32" x3="-2.23156529" y3="-0.20845393" z3="7.23000911">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a33" x3="-1.60023756" y3="0.62581032" z3="7.56964824">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a34" x3="-7.41174296" y3="-0.86282068" z3="6.02528184">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a35" x3="-6.98288256" y3="-1.33518827" z3="5.12311661">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a36" x3="-8.42605961" y3="-0.50186068" z3="5.77167061">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a37" x3="-7.51644529" y3="-1.65355031" z3="6.79153399">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a38" x3="-6.51273955" y3="0.26912859" z3="6.51675732">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a39" x3="-6.43788594" y3="1.05236678" z3="5.74312341">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a40" x3="-6.97500827" y3="0.75480548" z3="7.39879253">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a41" x3="-5.10057991" y3="-0.20622071" z3="6.86523367">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a42" x3="-4.66270943" y3="-0.74729864" z3="6.00549518">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a43" x3="-5.14614608" y3="-0.93250996" z3="7.69603334">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a44" x3="-4.1895797" y3="0.9605282" z3="7.24926206">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="O" id="a45" x3="-4.16884263" y3="1.9931726" z3="6.57169173">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a46" x3="-3.96158983" y3="1.02279181" z3="8.34504151">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
               </bondArray>
               <formula concise="C15H29O2">
                  <atomArray count="15 29 2" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999994</scalar>
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