<?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="-3.89763615" y3="1.14216311" z3="3.58690149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.55321971" y3="1.83870086" z3="3.03043534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.71286059" y3="1.57158667" z3="4.58769758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.42796827" y3="0.18373138" z3="3.72222894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.57515263" y3="0.93273947" z3="2.85141553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.03551073" y3="1.89950227" z3="2.80771574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.77118778" y3="0.64093108" z3="1.79985372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.6595074" y3="-0.12097904" z3="3.48725958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.72780482" y3="-0.16828028" z3="2.89144574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.14582832" y3="-1.11047315" z3="3.4168836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.32514976" y3="0.12549401" z3="4.96114062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.43443523" y3="1.19560388" z3="5.23518438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.270246" y3="-0.13699281" z3="5.16748377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.19751511" y3="-0.66028169" z3="5.95289576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.5179113" y3="-1.24843244" z3="8.39749581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42846095" y3="-1.73758906" z3="8.00668847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.82357325" y3="-0.66169012" z3="9.29024355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.53995031" y3="-2.34079279" z3="8.8669548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.01494068" y3="-2.94644604" z3="9.66856776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65680427" y3="-1.8564813" z3="9.32872103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.08758322" y3="-3.27068391" z3="7.74032504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.49758106" y3="-2.68414834" z3="7.01240596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.9778829" y3="-3.61029326" z3="7.18204336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.27327624" y3="-4.48416897" z3="8.19666509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.06294784" y3="-5.12416086" z3="7.31888252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.88459802" y3="-5.10053031" z3="8.88506815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04805531" y3="-4.1313997" z3="8.87980689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.66914695" y3="-3.49364042" z3="8.22435032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.88265458" y3="-3.57514993" z3="9.8188665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.63250697" y3="-5.03682657" z3="9.12534938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.07277062" y3="-1.43944799" z3="5.53588307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.98963998" y3="-0.33131436" z3="7.3248645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.03818086" y3="0.17177737" z3="7.55175796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.03498001" y3="1.45479208" z3="6.89155479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.06343136" y3="0.83488216" z3="5.97712329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.78186278" y3="2.26301321" z3="6.77669427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.35866145" y3="0.81457077" z3="7.73354821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.63081112" y3="2.01007051" z3="7.12281945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.34103824" y3="2.66021058" z3="6.27925377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.63356087" y3="2.6574881" z3="8.02211519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.56669755" y3="0.91942976" z3="7.27388859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.59176386" y3="0.25005677" z3="6.39444042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.79179339" y3="0.29280013" z3="8.15594501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.1625599" y3="1.51736683" z3="7.40913797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.76941416" y3="2.36948676" z3="6.59112201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.8196339" y3="1.59426181" z3="8.47676331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" 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:-3.8976,1.1422,3.5869;-4.5532,1.8387,3.0304;-3.7129,1.5716,4.5877;-4.428,.1837,3.7222;-2.5752,.9327,2.8514;-2.0355,1.8995,2.8077;-2.7712,.6409,1.7999;-1.6595,-.121,3.4873;-.7278,-.1683,2.8914;-2.1458,-1.1105,3.4169;-1.3251,.1255,4.9611;-1.4344,1.1956,5.2352;-.2702,-.137,5.1675;-2.1975,-.6603,5.9529;-2.5179,-1.2484,8.3975;-3.4285,-1.7376,8.0067;-2.8236,-.6617,9.2902;-1.54,-2.3408,8.867;-2.0149,-2.9464,9.6686;-.6568,-1.8565,9.3287;-1.0876,-3.2707,7.7403;-.4976,-2.6841,7.0124;-1.9779,-3.6103,7.182;-.2733,-4.4842,8.1967;-.0629,-5.1242,7.3189;-.8846,-5.1005,8.8851;1.0481,-4.1314,8.8798;1.6691,-3.4936,8.2244;.8827,-3.5751,9.8189;1.6325,-5.0368,9.1253;-3.0728,-1.4394,5.5359;-1.9896,-.3313,7.3249;-1.0382,.1718,7.5518;-7.035,1.4548,6.8916;-7.0634,.8349,5.9771;-7.7819,2.263,6.7767;-7.3587,.8146,7.7335;-5.6308,2.0101,7.1228;-5.341,2.6602,6.2793;-5.6336,2.6575,8.0221;-4.5667,.9194,7.2739;-4.5918,.2501,6.3944;-4.7918,.2928,8.1559;-3.1626,1.5174,7.4091;-2.7694,2.3695,6.5911;-2.8196,1.5943,8.4768;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.727203514859</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">0.010566116554 0.001065853289 0.037548483583 0.008512630173</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">-0.010980057 0.000154942 0.000196184 0.000245696 0.000357802 0.000504648 0.000591315 0.001075625 0.001441516 0.001642158 0.001895326 0.002487180 0.003066050 0.003503740 0.003975555 0.004468311 0.005754352 0.006469833 0.006803271 0.007203490 0.008223507 0.009820695 0.014308525 0.015742588 0.017258671 0.019642698 0.021859198 0.022721356 0.026234166 0.027089930 0.031249261 0.032948378 0.033253519 0.034783045 0.036993408 0.041273612 0.042765347 0.045391148 0.045670287 0.049018179 0.050914939 0.051163378 0.052058394 0.052506214 0.053729393 0.054439142 0.057152779 0.058241409 0.065476328 0.068009869 0.070905533 0.072028009 0.073938273 0.075946199 0.076733517 0.077611405 0.078425529 0.082194279 0.084717654 0.089247022 0.090263660 0.094565604 0.098885817 0.106765145 0.107460847 0.108706546 0.112572017 0.113161830 0.116159277 0.128926073 0.131561103 0.136244917 0.137884202 0.143881998 0.145594941 0.151098182 0.158398846 0.168139063 0.171709645 0.173483272 0.176809637 0.182900893 0.193467099 0.204279459 0.211462009 0.213272092 0.214649947 0.238187266 0.250196600 0.256553392 0.297364973 0.309305858 0.351523718 0.367892601 0.408454971 0.449192178 0.506553545 0.528493144 0.568329341 0.602026481 0.610255811 0.630838787 0.662071024 0.739858186 0.742520978 0.750339917 0.750441915 0.769726947 0.771985040 0.775614670 0.785123636 0.786160860 0.786983605 0.802877731 0.805521194 0.809983636 0.815979990 0.847358810 0.848753722 0.851892769 0.853597207 0.862550020 0.877613530 0.890213511 0.894908055 0.904951996 0.911800744 0.917860368 0.919504442 0.959023462 1.337909700 1.468559647</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="-3.89966538" y3="1.14257449" z3="3.5846446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.55652698" y3="1.8364789" z3="3.0263629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.71648628" y3="1.57486258" z3="4.58410782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.42687486" y3="0.18313798" z3="3.72377906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.57672566" y3="0.93338902" z3="2.84998696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.03732678" y3="1.90033121" z3="2.80526368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.77290944" y3="0.64073933" z3="1.79869627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.66094373" y3="-0.11954979" z3="3.4866378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.73048883" y3="-0.16875673" z3="2.88884603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.14883024" y3="-1.10844326" z3="3.41970362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.32309085" y3="0.12905258" z3="4.95950684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.42481096" y3="1.20108361" z3="5.22673318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.26851578" y3="-0.13720222" z3="5.16221425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.19809564" y3="-0.65406593" z3="5.9549401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50967459" y3="-1.25466504" z3="8.39754688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42130328" y3="-1.73985046" z3="8.0040249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.81589883" y3="-0.66569923" z3="9.2893073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.53982484" y3="-2.35280347" z3="8.87303647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.02168981" y3="-2.95725761" z3="9.67155302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65646704" y3="-1.8736278" z3="9.33999666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.08651624" y3="-3.28200022" z3="7.74641662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.49855575" y3="-2.69279564" z3="7.01918497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.97665388" y3="-3.62276776" z3="7.18854399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.26920485" y3="-4.49449105" z3="8.20008754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.05812817" y3="-5.13240993" z3="7.32088259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.87761297" y3="-5.11407063" z3="8.88825734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.05204061" y3="-4.13835797" z3="8.88158987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.66995059" y3="-3.49843241" z3="8.22523214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.88584078" y3="-3.58240493" z3="9.82065684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.63985106" y3="-5.04179307" z3="9.12650781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.08819993" y3="-1.41843756" z3="5.5336621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.97058121" y3="-0.34828046" z3="7.32317986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.02548254" y3="0.16535021" z3="7.5510889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.04201346" y3="1.44860685" z3="6.88874954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.06664452" y3="0.82673991" z3="5.97564673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.7949805" y3="2.25106254" z3="6.77278621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.36055444" y3="0.80819244" z3="7.73247419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.64273233" y3="2.01729674" z3="7.11804583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.36099222" y3="2.66760224" z3="6.27174364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.65297247" y3="2.66829784" z3="8.01473541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.56593161" y3="0.93838699" z3="7.27388552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57827116" y3="0.26632202" z3="6.39592239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.78401702" y3="0.31021059" z3="8.15632801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17319379" y3="1.55491531" z3="7.41349579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.77565867" y3="2.39946677" z3="6.59824792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.80660432" y3="1.60451921" z3="8.47364815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" 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:-3.8997,1.1426,3.5846;-4.5565,1.8365,3.0264;-3.7165,1.5749,4.5841;-4.4269,.1831,3.7238;-2.5767,.9334,2.85;-2.0373,1.9003,2.8053;-2.7729,.6407,1.7987;-1.6609,-.1195,3.4866;-.7305,-.1688,2.8888;-2.1488,-1.1084,3.4197;-1.3231,.1291,4.9595;-1.4248,1.2011,5.2267;-.2685,-.1372,5.1622;-2.1981,-.6541,5.9549;-2.5097,-1.2547,8.3975;-3.4213,-1.7399,8.004;-2.8159,-.6657,9.2893;-1.5398,-2.3528,8.873;-2.0217,-2.9573,9.6716;-.6565,-1.8736,9.34;-1.0865,-3.282,7.7464;-.4986,-2.6928,7.0192;-1.9767,-3.6228,7.1885;-.2692,-4.4945,8.2001;-.0581,-5.1324,7.3209;-.8776,-5.1141,8.8883;1.052,-4.1384,8.8816;1.67,-3.4984,8.2252;.8858,-3.5824,9.8207;1.6399,-5.0418,9.1265;-3.0882,-1.4184,5.5337;-1.9706,-.3483,7.3232;-1.0255,.1654,7.5511;-7.042,1.4486,6.8887;-7.0666,.8267,5.9756;-7.795,2.2511,6.7728;-7.3606,.8082,7.7325;-5.6427,2.0173,7.118;-5.361,2.6676,6.2717;-5.653,2.6683,8.0147;-4.5659,.9384,7.2739;-4.5783,.2663,6.3959;-4.784,.3102,8.1563;-3.1732,1.5549,7.4135;-2.7757,2.3995,6.5982;-2.8066,1.6045,8.4736;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726580235163</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">0.007368398949 0.000767599571 0.037171140844 0.008512531175</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">-0.009154236 0.000153204 0.000196370 0.000237425 0.000350701 0.000496785 0.000596265 0.001072813 0.001437051 0.001641039 0.001886379 0.002493907 0.003065970 0.003492688 0.003963212 0.004468234 0.005723008 0.006474561 0.006721242 0.007183154 0.008046638 0.009803429 0.014295298 0.015680335 0.017255446 0.019633088 0.021831783 0.022621504 0.026260824 0.027076364 0.031223140 0.032948297 0.033239019 0.034783242 0.036996305 0.041244629 0.042747222 0.045379626 0.045670288 0.048983652 0.050917654 0.051140315 0.052058833 0.052506412 0.053729510 0.054413140 0.057153151 0.058223203 0.065475444 0.067963195 0.070904283 0.072023995 0.073938080 0.075946852 0.076706285 0.077598875 0.078417791 0.082194022 0.084717605 0.089174090 0.090263356 0.094565886 0.098876897 0.106767025 0.107460768 0.108706880 0.112572116 0.113161401 0.116158602 0.128926250 0.131562669 0.136243917 0.137884161 0.143878031 0.145590888 0.151096270 0.158399175 0.168138809 0.171709254 0.173485494 0.176810409 0.182901420 0.193466496 0.204280653 0.211460179 0.213271113 0.214650884 0.238200123 0.250204698 0.256561440 0.297365198 0.309306870 0.351523946 0.367892512 0.408455355 0.449192066 0.506557340 0.528495560 0.568329351 0.602029443 0.610278174 0.630838874 0.662077330 0.739919972 0.742522593 0.750340379 0.750443054 0.769727347 0.771989824 0.775615358 0.785124103 0.786162465 0.786985012 0.802877679 0.805521190 0.809984781 0.815981838 0.847358921 0.848753732 0.851892693 0.853599161 0.862550329 0.877613513 0.890213620 0.894912129 0.904952044 0.911800758 0.917860504 0.919504564 0.959026159 1.338371503 1.468574296</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="-3.90180743" y3="1.14434491" z3="3.5824551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.55969594" y3="1.83536572" z3="3.02174722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.71962868" y3="1.58027032" z3="4.58024258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.42672403" y3="0.18451282" z3="3.7261948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.57865113" y3="0.93406734" z3="2.84854658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.03896359" y3="1.90086822" z3="2.80224043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.77527442" y3="0.64028126" z3="1.79764319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.66310061" y3="-0.11850451" z3="3.48605411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.73413837" y3="-0.17012197" z3="2.88595637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.15308657" y3="-1.10651438" z3="3.42264583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.32074715" y3="0.13210509" z3="4.95773466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.41215928" y3="1.20628114" z3="5.21769023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.26716645" y3="-0.14032832" z3="5.15691314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.19852091" y3="-0.64640261" z3="5.95782961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50168879" y3="-1.25997014" z3="8.39713643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.41477919" y3="-1.73983369" z3="8.00023134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.80840297" y3="-0.66970609" z3="9.28853269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.54014528" y3="-2.36391163" z3="8.87725605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.02942537" y3="-2.96667511" z3="9.67240995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65671719" y3="-1.88960923" z3="9.34921105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.08564976" y3="-3.29311311" z3="7.75120588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.49965379" y3="-2.70232717" z3="7.02375655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.97570617" y3="-3.63529663" z3="7.19383688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.26544964" y3="-4.50424053" z3="8.20373625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.05378369" y3="-5.14098108" z3="7.32377612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.87118344" y3="-5.12616995" z3="8.89217577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.05613751" y3="-4.1457137" z3="8.88352163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.67141588" y3="-3.50380586" z3="8.22664515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.89021487" y3="-3.59085762" z3="9.82327686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.64661219" y3="-5.04790257" z3="9.12680862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.10336882" y3="-1.39626043" z3="5.53450004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.95130709" y3="-0.36356147" z3="7.32218358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.01242229" y3="0.1600655" z3="7.55167464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.04715697" y3="1.44062286" z3="6.88529025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.06620479" y3="0.81577452" z3="5.97420126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.80736005" y3="2.23587741" z3="6.76734527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3592835" y3="0.80010583" z3="7.73125812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.653842" y3="2.02418198" z3="7.11256133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.37861119" y3="2.67305569" z3="6.26300906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.67181355" y3="2.67976108" z3="8.00583674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.56584068" y3="0.95704978" z3="7.27569708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.56518503" y3="0.28044152" z3="6.40058218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.778976" y3="0.329434" z3="8.15950711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.18470101" y3="1.59208645" z3="7.41952813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.78330602" y3="2.43003304" z3="6.60616955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.79672042" y3="1.61567754" z3="8.47113285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" 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:-3.9018,1.1443,3.5825;-4.5597,1.8354,3.0217;-3.7196,1.5803,4.5802;-4.4267,.1845,3.7262;-2.5787,.9341,2.8485;-2.039,1.9009,2.8022;-2.7753,.6403,1.7976;-1.6631,-.1185,3.4861;-.7341,-.1701,2.886;-2.1531,-1.1065,3.4226;-1.3207,.1321,4.9577;-1.4122,1.2063,5.2177;-.2672,-.1403,5.1569;-2.1985,-.6464,5.9578;-2.5017,-1.26,8.3971;-3.4148,-1.7398,8.0002;-2.8084,-.6697,9.2885;-1.5401,-2.3639,8.8773;-2.0294,-2.9667,9.6724;-.6567,-1.8896,9.3492;-1.0856,-3.2931,7.7512;-.4997,-2.7023,7.0238;-1.9757,-3.6353,7.1938;-.2654,-4.5042,8.2037;-.0538,-5.141,7.3238;-.8712,-5.1262,8.8922;1.0561,-4.1457,8.8835;1.6714,-3.5038,8.2266;.8902,-3.5909,9.8233;1.6466,-5.0479,9.1268;-3.1034,-1.3963,5.5345;-1.9513,-.3636,7.3222;-1.0124,.1601,7.5517;-7.0472,1.4406,6.8853;-7.0662,.8158,5.9742;-7.8074,2.2359,6.7673;-7.3593,.8001,7.7313;-5.6538,2.0242,7.1126;-5.3786,2.6731,6.263;-5.6718,2.6798,8.0058;-4.5658,.957,7.2757;-4.5652,.2804,6.4006;-4.779,.3294,8.1595;-3.1847,1.5921,7.4195;-2.7833,2.43,6.6062;-2.7967,1.6157,8.4711;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726166023344</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">0.005026741317 0.000554462317 0.033971679083 0.008512498263</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">-0.006713836 0.000142149 0.000196448 0.000213239 0.000333512 0.000483086 0.000593296 0.001059759 0.001438755 0.001637598 0.001823287 0.002493738 0.003065141 0.003458929 0.003934294 0.004468179 0.005670115 0.006452376 0.006570972 0.007174303 0.007844326 0.009773021 0.014279817 0.015621497 0.017259430 0.019624294 0.021772391 0.022548869 0.026271771 0.027064228 0.031205342 0.032948235 0.033230193 0.034783179 0.036996261 0.041237032 0.042739228 0.045374963 0.045670274 0.048968236 0.050918043 0.051132827 0.052059084 0.052506339 0.053729958 0.054405234 0.057153265 0.058217464 0.065475519 0.067951212 0.070904724 0.072023038 0.073937690 0.075947485 0.076699470 0.077596350 0.078418511 0.082193404 0.084717907 0.089156499 0.090265081 0.094566088 0.098877559 0.106766254 0.107460656 0.108708644 0.112572072 0.113161369 0.116158481 0.128926204 0.131563150 0.136245112 0.137884154 0.143879001 0.145591132 0.151096090 0.158399351 0.168139774 0.171710829 0.173489971 0.176811364 0.182904476 0.193467607 0.204280435 0.211463677 0.213277411 0.214659696 0.238216371 0.250222885 0.256572912 0.297365192 0.309306434 0.351523630 0.367904222 0.408455523 0.449192008 0.506563143 0.528495400 0.568330177 0.602033150 0.610293288 0.630839078 0.662087855 0.739976640 0.742524112 0.750340570 0.750443232 0.769727612 0.771991440 0.775615829 0.785123968 0.786164357 0.786985681 0.802877576 0.805521179 0.809984866 0.815981771 0.847359007 0.848753757 0.851893423 0.853601369 0.862550411 0.877614429 0.890213631 0.894911477 0.904951816 0.911800766 0.917860416 0.919504364 0.959027689 1.339050362 1.468620429</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="-3.9044753" y3="1.14761365" z3="3.58009568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.56263968" y3="1.8365128" z3="3.01705563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.7230391" y3="1.58658473" z3="4.57646193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.42825211" y3="0.18799554" z3="3.72788804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.58122349" y3="0.93542726" z3="2.84691243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.04095169" y3="1.90187442" z3="2.79850492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.77844782" y3="0.64000972" z3="1.79655928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.66601731" y3="-0.11670712" z3="3.48553472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.73856378" y3="-0.1710345" z3="2.88318783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.15811456" y3="-1.10380345" z3="3.42557075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.31913343" y3="0.13610286" z3="4.95595242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.40253212" y3="1.21196435" z3="5.21039065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.26640859" y3="-0.14151268" z3="5.15185362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.19892581" y3="-0.63804653" z3="5.96016909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.49408606" y3="-1.26473967" z3="8.39598894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.40902769" y3="-1.73829333" z3="7.99554581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.80071844" y3="-0.67322164" z3="9.28710241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.54105391" y3="-2.37465688" z3="8.88033098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.03754974" y3="-2.97520835" z3="9.67255222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65744985" y3="-1.90500446" z3="9.35668866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.08544755" y3="-3.30487492" z3="7.75567775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.50218122" y3="-2.71325684" z3="7.02672391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.97538116" y3="-3.65053487" z3="7.20005097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.26191107" y3="-4.51386699" z3="8.20836053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.04999654" y3="-5.15047009" z3="7.32833202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.86506851" y3="-5.13713381" z3="8.89786632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.06030335" y3="-4.15303698" z3="8.88592471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.67302364" y3="-3.50924743" z3="8.22850803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.89538129" y3="-3.59961601" z3="9.82670405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.65312461" y3="-5.05435094" z3="9.12698058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.11870105" y3="-1.37264484" z3="5.5358032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.93278901" y3="-0.37690125" z3="7.32109203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.99836103" y3="0.15337263" z3="7.55213497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.050046" y3="1.43089287" z3="6.88086304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.06176084" y3="0.80183971" z3="5.97262689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.8185043" y3="2.21759699" z3="6.75943981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.35521945" y3="0.79086044" z3="7.7296657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.66351554" y3="2.0306221" z3="7.10634447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.39358255" y3="2.67633729" z3="6.25267793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.69012148" y3="2.69221827" z3="7.99504192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.56531945" y3="0.9752869" z3="7.27963791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.55235599" y3="0.29260525" z3="6.40874983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.77491308" y3="0.35041318" z3="8.16611378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.19425525" y3="1.62605813" z3="7.42589343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.79088682" y3="2.45895296" z3="6.61343837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.78687335" y3="1.62747774" z3="8.46889009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" 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:-3.9045,1.1476,3.5801;-4.5626,1.8365,3.0171;-3.723,1.5866,4.5765;-4.4283,.188,3.7279;-2.5812,.9354,2.8469;-2.041,1.9019,2.7985;-2.7784,.64,1.7966;-1.666,-.1167,3.4855;-.7386,-.171,2.8832;-2.1581,-1.1038,3.4256;-1.3191,.1361,4.956;-1.4025,1.212,5.2104;-.2664,-.1415,5.1519;-2.1989,-.638,5.9602;-2.4941,-1.2647,8.396;-3.409,-1.7383,7.9955;-2.8007,-.6732,9.2871;-1.5411,-2.3747,8.8803;-2.0375,-2.9752,9.6726;-.6574,-1.905,9.3567;-1.0854,-3.3049,7.7557;-.5022,-2.7133,7.0267;-1.9754,-3.6505,7.2001;-.2619,-4.5139,8.2084;-.05,-5.1505,7.3283;-.8651,-5.1371,8.8979;1.0603,-4.153,8.8859;1.673,-3.5092,8.2285;.8954,-3.5996,9.8267;1.6531,-5.0544,9.127;-3.1187,-1.3726,5.5358;-1.9328,-.3769,7.3211;-.9984,.1534,7.5521;-7.05,1.4309,6.8809;-7.0618,.8018,5.9726;-7.8185,2.2176,6.7594;-7.3552,.7909,7.7297;-5.6635,2.0306,7.1063;-5.3936,2.6763,6.2527;-5.6901,2.6922,7.995;-4.5653,.9753,7.2796;-4.5524,.2926,6.4087;-4.7749,.3504,8.1661;-3.1943,1.6261,7.4259;-2.7909,2.459,6.6134;-2.7869,1.6275,8.4689;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725921228166</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">0.003405730337 0.000389379827 0.032755302517 0.008512618195</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">-0.005244694 0.000096930 0.000174765 0.000202685 0.000312498 0.000479992 0.000591935 0.001048256 0.001442717 0.001627301 0.001730303 0.002491661 0.003063232 0.003427863 0.003964315 0.004468526 0.005607474 0.006370548 0.006578640 0.007228801 0.007844898 0.009782153 0.014276585 0.015605939 0.017260952 0.019620363 0.021742880 0.022533829 0.026273984 0.027057869 0.031194181 0.032948181 0.033225944 0.034783755 0.036996323 0.041234620 0.042739559 0.045374435 0.045670645 0.048966187 0.050917606 0.051132788 0.052059114 0.052506294 0.053730040 0.054403307 0.057153326 0.058216262 0.065475266 0.067946090 0.070904279 0.072022448 0.073937439 0.075947987 0.076696365 0.077595288 0.078417124 0.082192609 0.084719308 0.089151411 0.090267399 0.094566441 0.098877036 0.106765666 0.107460332 0.108710037 0.112571954 0.113161377 0.116158586 0.128926351 0.131567538 0.136245840 0.137884193 0.143878787 0.145590451 0.151099957 0.158402944 0.168140102 0.171710727 0.173491917 0.176813811 0.182906964 0.193467207 0.204279669 0.211463076 0.213276683 0.214666867 0.238228416 0.250243548 0.256586337 0.297364957 0.309306719 0.351524966 0.367926244 0.408456795 0.449192333 0.506564157 0.528495344 0.568332484 0.602035967 0.610296012 0.630839711 0.662104873 0.739999306 0.742527651 0.750340633 0.750443145 0.769727618 0.771991201 0.775616164 0.785124000 0.786165523 0.786985617 0.802878122 0.805521151 0.809984900 0.815983209 0.847359135 0.848753720 0.851893799 0.853603094 0.862554261 0.877617438 0.890213856 0.894911205 0.904953775 0.911800751 0.917863883 0.919503936 0.959077667 1.339481057 1.468748965</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="-3.90764478" y3="1.15364022" z3="3.57764143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.56447014" y3="1.84263084" z3="3.01311634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.72606811" y3="1.59384415" z3="4.57330184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.43301204" y3="0.19541878" z3="3.72747962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.5846604" y3="0.93786827" z3="2.84496493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.04328282" y3="1.90362095" z3="2.79357893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.78295158" y3="0.64012615" z3="1.79544547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.67015824" y3="-0.11371262" z3="3.48546619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.74413899" y3="-0.1713934" z3="2.88109079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16442709" y3="-1.09994436" z3="3.42972758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.31940447" y3="0.14238706" z3="4.95459081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.40147977" y3="1.2190995" z3="5.20497774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.26610937" y3="-0.1346624" z3="5.14713127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.19687955" y3="-0.63211108" z3="5.96254298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48634571" y3="-1.26914821" z3="8.39497435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.40383727" y3="-1.73546279" z3="7.9916137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.79187931" y3="-0.67518175" z3="9.28530803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.54236787" y3="-2.38524723" z3="8.88341896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.0456233" y3="-2.98334307" z3="9.67312012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65835602" y3="-1.9200732" z3="9.36347187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.08620585" y3="-3.31676148" z3="7.76016703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.50493656" y3="-2.72508028" z3="7.02972028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.97606831" y3="-3.66484205" z3="7.20576611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.26009302" y3="-4.5236707" z3="8.21387761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.04852181" y3="-5.16123126" z3="7.33444815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.86095525" y3="-5.1469686" z3="8.90535069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.0631198" y3="-4.16062033" z3="8.88860344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.67324596" y3="-3.51528196" z3="8.23028469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.89981918" y3="-3.60834329" z3="9.83034914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.65807733" y3="-5.06118338" z3="9.1273871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.12762361" y3="-1.35542707" z3="5.5379567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.91333265" y3="-0.39114835" z3="7.31964264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.98329866" y3="0.145756" z3="7.55246095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.05078614" y3="1.4187331" z3="6.87566104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.05346686" y3="0.7841166" z3="5.97128144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.82772733" y3="2.19607639" z3="6.74861951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.34937254" y3="0.78038725" z3="7.72797744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.67176171" y3="2.03535434" z3="7.09971021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.40602986" y3="2.67623569" z3="6.24105359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.70758677" y3="2.70429741" z3="7.98263778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.56368503" y3="0.99234553" z3="7.28529471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.5397216" y3="0.30174251" z3="6.4203343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.76811078" y3="0.37201505" z3="8.17619713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.20238529" y3="1.65881343" z3="7.43021681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.798625" y3="2.48510685" z3="6.6158951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.77483961" y3="1.64167901" z3="8.4640317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" 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:-3.9076,1.1536,3.5776;-4.5645,1.8426,3.0131;-3.7261,1.5938,4.5733;-4.433,.1954,3.7275;-2.5847,.9379,2.845;-2.0433,1.9036,2.7936;-2.783,.6401,1.7954;-1.6702,-.1137,3.4855;-.7441,-.1714,2.8811;-2.1644,-1.0999,3.4297;-1.3194,.1424,4.9546;-1.4015,1.2191,5.205;-.2661,-.1347,5.1471;-2.1969,-.6321,5.9625;-2.4863,-1.2691,8.395;-3.4038,-1.7355,7.9916;-2.7919,-.6752,9.2853;-1.5424,-2.3852,8.8834;-2.0456,-2.9833,9.6731;-.6584,-1.9201,9.3635;-1.0862,-3.3168,7.7602;-.5049,-2.7251,7.0297;-1.9761,-3.6648,7.2058;-.2601,-4.5237,8.2139;-.0485,-5.1612,7.3344;-.861,-5.147,8.9054;1.0631,-4.1606,8.8886;1.6732,-3.5153,8.2303;.8998,-3.6083,9.8303;1.6581,-5.0612,9.1274;-3.1276,-1.3554,5.538;-1.9133,-.3911,7.3196;-.9833,.1458,7.5525;-7.0508,1.4187,6.8757;-7.0535,.7841,5.9713;-7.8277,2.1961,6.7486;-7.3494,.7804,7.728;-5.6718,2.0354,7.0997;-5.406,2.6762,6.2411;-5.7076,2.7043,7.9826;-4.5637,.9923,7.2853;-4.5397,.3017,6.4203;-4.7681,.372,8.1762;-3.2024,1.6588,7.4302;-2.7986,2.4851,6.6159;-2.7748,1.6417,8.464;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725782889860</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">0.002517209941 0.000318799354 0.027869827344 0.008512201572</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">-0.002936933 -0.000355817 0.000166055 0.000202626 0.000301254 0.000464700 0.000587920 0.001000516 0.001418246 0.001541385 0.001659800 0.002489099 0.003059092 0.003372346 0.003939839 0.004466718 0.005513167 0.006279921 0.006558095 0.007228782 0.007784571 0.009810661 0.014274208 0.015594401 0.017260968 0.019618357 0.021728839 0.022531783 0.026271041 0.027054195 0.031199240 0.032948161 0.033225588 0.034784339 0.036997992 0.041234579 0.042741176 0.045374523 0.045670658 0.048969414 0.050916677 0.051134232 0.052059665 0.052506217 0.053729967 0.054403701 0.057153532 0.058219528 0.065475644 0.067959069 0.070904834 0.072026407 0.073937028 0.075948719 0.076706950 0.077600436 0.078426818 0.082192881 0.084719232 0.089182790 0.090267113 0.094569288 0.098884373 0.106769737 0.107460493 0.108710477 0.112572552 0.113161677 0.116159169 0.128926308 0.131567193 0.136248147 0.137884308 0.143887139 0.145594393 0.151101586 0.158402234 0.168152011 0.171716205 0.173502937 0.176815067 0.182915615 0.193468980 0.204282155 0.211483737 0.213287903 0.214699064 0.238242586 0.250286278 0.256583564 0.297370600 0.309317756 0.351528229 0.367967764 0.408457095 0.449196333 0.506565030 0.528495474 0.568332400 0.602037079 0.610299943 0.630840146 0.662114056 0.740078910 0.742529222 0.750340740 0.750443210 0.769728368 0.771993162 0.775616034 0.785123906 0.786166472 0.786985824 0.802877966 0.805522122 0.809987507 0.815984107 0.847359217 0.848753768 0.851893805 0.853602986 0.862554418 0.877619428 0.890213903 0.894910511 0.904953432 0.911801382 0.917863889 0.919505486 0.959074179 1.339821351 1.468749857</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="-3.91072348" y3="1.15838225" z3="3.57511107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.56771305" y3="1.84554575" z3="3.00838315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.7292788" y3="1.60150007" z3="4.56951948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.43526456" y3="0.20032715" z3="3.72896449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.58794006" y3="0.94015632" z3="2.84268941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.04610544" y3="1.90553053" z3="2.78812465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.78708574" y3="0.63961866" z3="1.79411051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.67354334" y3="-0.11014479" z3="3.48541688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.74871091" y3="-0.17108322" z3="2.87950257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16979884" y3="-1.09560523" z3="3.43421497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.31999833" y3="0.15023867" z3="4.95326503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.40280269" y3="1.22798934" z3="5.19970086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.2659803" y3="-0.12493942" z3="5.14410835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.19696226" y3="-0.62311185" z3="5.96385837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.47901574" y3="-1.27329335" z3="8.39330334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.39853465" y3="-1.7330299" z3="7.98701904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.78321597" y3="-0.67811716" z3="9.28344807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.54396907" y3="-2.39582333" z3="8.88565594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.05444571" y3="-2.9912849" z3="9.67278149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65948639" y3="-1.93602378" z3="9.37015473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.0872067" y3="-3.32955641" z3="7.76460169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.50822967" y3="-2.7381195" z3="7.03214895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.97705534" y3="-3.68142294" z3="7.21233993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.25796416" y3="-4.53406641" z3="8.21976229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.04648887" y3="-5.17277044" z3="7.34109197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.85625438" y3="-5.15759031" z3="8.91331251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.0660631" y3="-4.1680056" z3="8.89150375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.67326229" y3="-3.52112279" z3="8.23200075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.90404146" y3="-3.61653768" z3="9.83393553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.66359491" y3="-5.06740255" z3="9.12845762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.1420673" y3="-1.3311147" z3="5.53925037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.89720622" y3="-0.40071856" z3="7.31876008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.96715034" y3="0.13534499" z3="7.5522168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.05064509" y3="1.40664028" z3="6.87071286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.04479098" y3="0.76692259" z3="5.97010262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.83574173" y3="2.17472612" z3="6.73820744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.34349177" y3="0.77010865" z3="7.72629698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.67889556" y3="2.0396194" z3="7.09342462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.41753037" y3="2.67583214" z3="6.2299446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.72483659" y3="2.71575698" z3="7.97039933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.56122088" y3="1.00901567" z3="7.29146245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.52648825" y3="0.31092854" z3="6.43235308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.76157578" y3="0.39371869" z3="8.18667163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.20675495" y3="1.68668326" z3="7.43373798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.80536937" y3="2.50942109" z3="6.61690775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.76339091" y3="1.6573339" z3="8.45895228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" 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:-3.9107,1.1584,3.5751;-4.5677,1.8455,3.0084;-3.7293,1.6015,4.5695;-4.4353,.2003,3.729;-2.5879,.9402,2.8427;-2.0461,1.9055,2.7881;-2.7871,.6396,1.7941;-1.6735,-.1101,3.4854;-.7487,-.1711,2.8795;-2.1698,-1.0956,3.4342;-1.32,.1502,4.9533;-1.4028,1.228,5.1997;-.266,-.1249,5.1441;-2.197,-.6231,5.9639;-2.479,-1.2733,8.3933;-3.3985,-1.733,7.987;-2.7832,-.6781,9.2834;-1.544,-2.3958,8.8857;-2.0544,-2.9913,9.6728;-.6595,-1.936,9.3702;-1.0872,-3.3296,7.7646;-.5082,-2.7381,7.0321;-1.9771,-3.6814,7.2123;-.258,-4.5341,8.2198;-.0465,-5.1728,7.3411;-.8563,-5.1576,8.9133;1.0661,-4.168,8.8915;1.6733,-3.5211,8.232;.904,-3.6165,9.8339;1.6636,-5.0674,9.1285;-3.1421,-1.3311,5.5393;-1.8972,-.4007,7.3188;-.9672,.1353,7.5522;-7.0506,1.4066,6.8707;-7.0448,.7669,5.9701;-7.8357,2.1747,6.7382;-7.3435,.7701,7.7263;-5.6789,2.0396,7.0934;-5.4175,2.6758,6.2299;-5.7248,2.7158,7.9704;-4.5612,1.009,7.2915;-4.5265,.3109,6.4324;-4.7616,.3937,8.1867;-3.2068,1.6867,7.4337;-2.8054,2.5094,6.6169;-2.7634,1.6573,8.459;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725710681236</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">0.001982991216 0.000313024149 0.033144437490 0.008512894378</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">-0.002654196 -0.000177045 0.000168438 0.000203389 0.000303457 0.000465487 0.000584828 0.001016546 0.001430778 0.001546575 0.001652742 0.002493317 0.003057910 0.003367114 0.003938635 0.004464895 0.005549187 0.006313165 0.006572159 0.007229158 0.007801396 0.009819880 0.014280844 0.015605457 0.017260382 0.019618468 0.021737233 0.022545205 0.026270750 0.027058777 0.031201456 0.032948164 0.033224494 0.034785743 0.037003307 0.041241277 0.042740738 0.045375692 0.045671110 0.048967593 0.050915429 0.051133775 0.052059783 0.052506179 0.053730287 0.054403635 0.057153501 0.058218330 0.065475474 0.067958399 0.070905008 0.072027651 0.073936784 0.075948811 0.076705114 0.077601506 0.078422411 0.082191784 0.084719298 0.089178598 0.090268185 0.094569016 0.098882892 0.106769127 0.107460105 0.108710000 0.112572246 0.113161741 0.116159308 0.128928630 0.131567582 0.136249051 0.137884267 0.143887524 0.145594166 0.151106258 0.158401756 0.168154429 0.171716949 0.173503602 0.176815072 0.182914866 0.193468506 0.204280797 0.211494928 0.213290064 0.214701408 0.238249310 0.250281197 0.256597638 0.297370171 0.309319604 0.351528584 0.367972506 0.408460197 0.449200327 0.506566425 0.528505869 0.568335978 0.602039108 0.610307634 0.630841041 0.662120597 0.740104143 0.742529317 0.750340716 0.750444163 0.769728669 0.772002394 0.775616434 0.785124546 0.786168836 0.786985791 0.802878566 0.805522268 0.809988627 0.815989298 0.847359919 0.848755809 0.851900245 0.853602922 0.862569163 0.877622637 0.890214335 0.894909906 0.904968545 0.911801801 0.917872140 0.919509551 0.959312148 1.339834208 1.469037704</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="-3.91351339" y3="1.16291667" z3="3.5728748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.57156178" y3="1.84739224" z3="3.00409287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.73218923" y3="1.60978766" z3="4.56538082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.43597545" y3="0.20476409" z3="3.73231784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.59111208" y3="0.94273386" z3="2.84028048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.04916496" y3="1.90792934" z3="2.78214099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.79143341" y3="0.63919619" z3="1.79279006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.67645448" y3="-0.10583521" z3="3.4853652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.7524761" y3="-0.16924971" z3="2.878328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.17397849" y3="-1.09078167" z3="3.43830709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.32101464" y3="0.15880726" z3="4.95215606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.40521114" y3="1.23738696" z3="5.19326093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.26573426" y3="-0.11261715" z3="5.1408263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.19556887" y3="-0.61686041" z3="5.96546555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.47148086" y3="-1.27973221" z3="8.3915557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.39286201" y3="-1.73370358" z3="7.98288855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.77524507" y3="-0.68100998" z3="9.28000635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.54453855" y3="-2.40646056" z3="8.8890598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.05949943" y3="-2.99873905" z3="9.67538833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65957831" y3="-1.94937351" z3="9.37486646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.0887236" y3="-3.34189391" z3="7.769344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.5126704" y3="-2.75045969" z3="7.03462815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.97913105" y3="-3.69662739" z3="7.21974121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.25692235" y3="-4.54399548" z3="8.22543622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.04601135" y3="-5.18411304" z3="7.34766165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.85296398" y3="-5.16689529" z3="8.92144809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.06775671" y3="-4.17434277" z3="8.89393876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.67204113" y3="-3.52668029" z3="8.23253404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.90664192" y3="-3.62226497" z3="9.83616455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.66766629" y3="-5.07224585" z3="9.13043472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.15257499" y3="-1.3109211" z3="5.53923055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.87759571" y3="-0.41833855" z3="7.31573608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.95083576" y3="0.12318877" z3="7.55107114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.05111037" y3="1.39609349" z3="6.86567302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.03746725" y3="0.75076693" z3="5.96931259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.84190899" y3="2.15679324" z3="6.72692684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33965071" y3="0.76293005" z3="7.72509047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.68613529" y3="2.04253372" z3="7.08666641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.42745853" y3="2.67330392" z3="6.2185155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.73994751" y3="2.72543822" z3="7.95773121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.55972689" y3="1.02419478" z3="7.29743437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.51213368" y3="0.31667206" z3="6.44542195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.75464465" y3="0.41487007" z3="8.19787772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.21614791" y3="1.7198277" z3="7.4377544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.81645091" y3="2.53765463" z3="6.62109426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.74927044" y3="1.66841577" z3="8.45366813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" 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:-3.9135,1.1629,3.5729;-4.5716,1.8474,3.0041;-3.7322,1.6098,4.5654;-4.436,.2048,3.7323;-2.5911,.9427,2.8403;-2.0492,1.9079,2.7821;-2.7914,.6392,1.7928;-1.6765,-.1058,3.4854;-.7525,-.1692,2.8783;-2.174,-1.0908,3.4383;-1.321,.1588,4.9522;-1.4052,1.2374,5.1933;-.2657,-.1126,5.1408;-2.1956,-.6169,5.9655;-2.4715,-1.2797,8.3916;-3.3929,-1.7337,7.9829;-2.7752,-.681,9.28;-1.5445,-2.4065,8.8891;-2.0595,-2.9987,9.6754;-.6596,-1.9494,9.3749;-1.0887,-3.3419,7.7693;-.5127,-2.7505,7.0346;-1.9791,-3.6966,7.2197;-.2569,-4.544,8.2254;-.046,-5.1841,7.3477;-.853,-5.1669,8.9214;1.0678,-4.1743,8.8939;1.672,-3.5267,8.2325;.9066,-3.6223,9.8362;1.6677,-5.0722,9.1304;-3.1526,-1.3109,5.5392;-1.8776,-.4183,7.3157;-.9508,.1232,7.5511;-7.0511,1.3961,6.8657;-7.0375,.7508,5.9693;-7.8419,2.1568,6.7269;-7.3397,.7629,7.7251;-5.6861,2.0425,7.0867;-5.4275,2.6733,6.2185;-5.7399,2.7254,7.9577;-4.5597,1.0242,7.2974;-4.5121,.3167,6.4454;-4.7546,.4149,8.1979;-3.2161,1.7198,7.4378;-2.8165,2.5377,6.6211;-2.7493,1.6684,8.4537;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725638549135</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">0.004740199910 0.000599353894 0.041412934638 0.008512478082</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">-0.002614723 -0.000129579 0.000166505 0.000203130 0.000300496 0.000464093 0.000586684 0.000992370 0.001416331 0.001490827 0.001650033 0.002493690 0.003055948 0.003360256 0.003943990 0.004462870 0.005614189 0.006373124 0.006617073 0.007232075 0.007870385 0.009863325 0.014307759 0.015681614 0.017268489 0.019621048 0.021771533 0.022640185 0.026295120 0.027075592 0.031315881 0.032948165 0.033230959 0.034786011 0.037017898 0.041237896 0.042742495 0.045375742 0.045671379 0.048972577 0.050913864 0.051133130 0.052059991 0.052506566 0.053730149 0.054418944 0.057153436 0.058222947 0.065480501 0.067995474 0.070906559 0.072034210 0.073937216 0.075951261 0.076738362 0.077616788 0.078425526 0.082190440 0.084719907 0.089256774 0.090268548 0.094569308 0.098900320 0.106776263 0.107459678 0.108715791 0.112572358 0.113162344 0.116159144 0.128929112 0.131569560 0.136261561 0.137885271 0.143909438 0.145620713 0.151119845 0.158404249 0.168176676 0.171727544 0.173544378 0.176824197 0.182922010 0.193478278 0.204278872 0.211561966 0.213364082 0.214782319 0.238269885 0.250292622 0.256592898 0.297369749 0.309318688 0.351527093 0.367971393 0.408460209 0.449199779 0.506566553 0.528518306 0.568335320 0.602038898 0.610347420 0.630841240 0.662125964 0.740285151 0.742533488 0.750340633 0.750445859 0.769730004 0.772019901 0.775617180 0.785124521 0.786178111 0.786987791 0.802878357 0.805522220 0.809991964 0.815988910 0.847359888 0.848757062 0.851903015 0.853606483 0.862569078 0.877625620 0.890214295 0.894914036 0.904974118 0.911801687 0.917871775 0.919515469 0.959320665 1.340682870 1.469046726</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="-3.91223264" y3="1.16194495" z3="3.57425187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.56959916" y3="1.84782691" z3="3.00640728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.72985043" y3="1.6070017" z3="4.5677824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.43680291" y3="0.20425137" z3="3.73046007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.59008224" y3="0.94198344" z3="2.8410752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.0480546" y3="1.90709955" z3="2.78407106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.78999983" y3="0.63922988" z3="1.79325857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.67550209" y3="-0.10736349" z3="3.4851915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.75062683" y3="-0.16931505" z3="2.87952172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.17173035" y3="-1.09288183" z3="3.43508649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.32233945" y3="0.15513564" z3="4.95278753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.40817835" y3="1.23263309" z3="5.19954974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.26783509" y3="-0.11743346" z3="5.14481045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.19764593" y3="-0.61844513" z3="5.96325537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48053941" y3="-1.27070015" z3="8.39154985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.3998973" y3="-1.73010072" z3="7.98481566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.78447252" y3="-0.67821911" z3="9.28331334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.54551846" y3="-2.39420598" z3="8.88236943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.05720345" y3="-2.9882713" z3="9.66973447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.66059588" y3="-1.93577078" z3="9.36720864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.08913559" y3="-3.33144427" z3="7.76391658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.5106277" y3="-2.74290997" z3="7.02870516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.97917895" y3="-3.68637449" z3="7.2139053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.25956058" y3="-4.53489951" z3="8.2225512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.04872265" y3="-5.1761343" z3="7.34556837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.8578357" y3="-5.15651862" z3="8.91781495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.0651749" y3="-4.168964" z3="8.89309852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.67218341" y3="-3.52232273" z3="8.23323559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.90453254" y3="-3.61796583" z3="9.83604295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.66257089" y3="-5.06873422" z3="9.12910045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.13990623" y3="-1.32831142" z3="5.54098144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.90263118" y3="-0.39149306" z3="7.3194349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.96733404" y3="0.13610546" z3="7.55191838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.04469375" y3="1.40054091" z3="6.86891982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.03539703" y3="0.7573883" z3="5.97060127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.83247329" y3="2.16537836" z3="6.73236352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33677926" y3="0.76576536" z3="7.72616625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.67454366" y3="2.03759856" z3="7.09174761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.41243087" y3="2.67007606" z3="6.22576839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.72349729" y3="2.71789103" z3="7.96546821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.55791938" y3="1.00750774" z3="7.29654331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.52607424" y3="0.30497404" z3="6.44113829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.76077231" y3="0.39819925" z3="8.19536605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.19890962" y3="1.67841476" z3="7.43412594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.80162533" y3="2.50460459" z3="6.6160553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.759675" y3="1.6576847" z3="8.46084988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" 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:-3.9122,1.1619,3.5743;-4.5696,1.8478,3.0064;-3.7299,1.607,4.5678;-4.4368,.2043,3.7305;-2.5901,.942,2.8411;-2.0481,1.9071,2.7841;-2.79,.6392,1.7933;-1.6755,-.1074,3.4852;-.7506,-.1693,2.8795;-2.1717,-1.0929,3.4351;-1.3223,.1551,4.9528;-1.4082,1.2326,5.1995;-.2678,-.1174,5.1448;-2.1976,-.6184,5.9633;-2.4805,-1.2707,8.3915;-3.3999,-1.7301,7.9848;-2.7845,-.6782,9.2833;-1.5455,-2.3942,8.8824;-2.0572,-2.9883,9.6697;-.6606,-1.9358,9.3672;-1.0891,-3.3314,7.7639;-.5106,-2.7429,7.0287;-1.9792,-3.6864,7.2139;-.2596,-4.5349,8.2226;-.0487,-5.1761,7.3456;-.8578,-5.1565,8.9178;1.0652,-4.169,8.8931;1.6722,-3.5223,8.2332;.9045,-3.618,9.836;1.6626,-5.0687,9.1291;-3.1399,-1.3283,5.541;-1.9026,-.3915,7.3194;-.9673,.1361,7.5519;-7.0447,1.4005,6.8689;-7.0354,.7574,5.9706;-7.8325,2.1654,6.7324;-7.3368,.7658,7.7262;-5.6745,2.0376,7.0917;-5.4124,2.6701,6.2258;-5.7235,2.7179,7.9655;-4.5579,1.0075,7.2965;-4.5261,.305,6.4411;-4.7608,.3982,8.1954;-3.1989,1.6784,7.4341;-2.8016,2.5046,6.6161;-2.7597,1.6577,8.4608;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725773285259</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">0.003576938914 0.000418312013 0.030071259171 0.008512570424</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">-0.003261550 -0.000677939 0.000166892 0.000212421 0.000292443 0.000445060 0.000574317 0.000915981 0.001304168 0.001464453 0.001653574 0.002498035 0.003051598 0.003398890 0.003927028 0.004473854 0.005937312 0.006556435 0.007135286 0.007234402 0.009636945 0.010024400 0.014385663 0.015930592 0.017293287 0.019701209 0.022018056 0.023160184 0.026374787 0.027255999 0.031939246 0.032948867 0.033392702 0.034802683 0.037019931 0.041486482 0.042844918 0.045455069 0.045674092 0.049152781 0.050913339 0.051181777 0.052063005 0.052507576 0.053731737 0.054572834 0.057157708 0.058322850 0.065491004 0.068434177 0.070939527 0.072086006 0.073969074 0.075962218 0.077021619 0.077794999 0.078551585 0.082196576 0.084755737 0.089988470 0.090267957 0.094576763 0.099111464 0.106821349 0.107460147 0.108789331 0.112585014 0.113163642 0.116172238 0.128927351 0.131572991 0.136331148 0.137893769 0.144001490 0.145798342 0.151142322 0.158412790 0.168221158 0.171744290 0.173601341 0.176827289 0.182972073 0.193539365 0.204312268 0.211674056 0.213586573 0.215133456 0.238408161 0.250294654 0.256661385 0.297371182 0.309338692 0.351540064 0.368011597 0.408459745 0.449200096 0.506578569 0.528518410 0.568339287 0.602050827 0.610449873 0.630841206 0.662189829 0.740705800 0.742548625 0.750340707 0.750448157 0.769730445 0.772034040 0.775617458 0.785124981 0.786214690 0.786992201 0.802878809 0.805523569 0.810008077 0.815989515 0.847359821 0.848759724 0.851908226 0.853607887 0.862569988 0.877626467 0.890216194 0.894923892 0.904983125 0.911802217 0.917917021 0.919516814 0.959315766 1.345258986 1.469086187</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="-3.91053711" y3="1.16332313" z3="3.57630549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.56779509" y3="1.84711903" z3="3.00579803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.72778811" y3="1.61258361" z3="4.56786714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.43474478" y3="0.20632853" z3="3.73739352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.58873173" y3="0.93958903" z3="2.84363165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.04442344" y3="1.90337164" z3="2.78545124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.78928234" y3="0.63603105" z3="1.79619501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.67639529" y3="-0.11093197" z3="3.48886855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.75319008" y3="-0.17802252" z3="2.88094742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.1765924" y3="-1.09471544" z3="3.4431091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.31847829" y3="0.15489018" z3="4.95494168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.39469746" y3="1.23467554" z3="5.19578364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.26555779" y3="-0.12586961" z3="5.14484845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.19794805" y3="-0.61023862" z3="5.96987001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.4719541" y3="-1.27165751" z3="8.39535578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.39396114" y3="-1.72521713" z3="7.98802849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.77266916" y3="-0.67891194" z3="9.28820288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.54371827" y3="-2.40217557" z3="8.88610377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.06187391" y3="-2.99579984" z3="9.66971429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65789113" y3="-1.95030279" z3="9.37605983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.08744907" y3="-3.33912502" z3="7.76712338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.51066691" y3="-2.74942461" z3="7.03150979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.97786799" y3="-3.69508403" z3="7.21835066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.25583523" y3="-4.54309145" z3="8.22202663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.04817444" y3="-5.18279736" z3="7.34307593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.85103788" y3="-5.16649998" z3="8.91841181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.07217041" y3="-4.17962001" z3="8.8876136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.67697878" y3="-3.53221976" z3="8.22651072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.91658317" y3="-3.63093541" z3="9.8327969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.66986734" y3="-5.08058549" z3="9.11862171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.1524465" y3="-1.30722067" z3="5.54963466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.88985489" y3="-0.396465" z3="7.32283238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.95528628" y3="0.13266721" z3="7.55486897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.05299464" y3="1.3938004" z3="6.86393656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.03889951" y3="0.74875295" z3="5.96734949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.8486044" y3="2.15057236" z3="6.72688733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33797283" y3="0.75831089" z3="7.72310973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.68867381" y3="2.04526119" z3="7.08364192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.43319046" y3="2.67637166" z3="6.21451408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.74577002" y3="2.72972441" z3="7.95360987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.56200694" y3="1.02666452" z3="7.29513833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.51860608" y3="0.32129144" z3="6.44233607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.76193908" y3="0.41781367" z3="8.19473788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.21000836" y3="1.70848602" z3="7.43497845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.81180576" y3="2.53040229" z3="6.61509984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.76224775" y3="1.67933719" z3="8.45469556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" 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:-3.9105,1.1633,3.5763;-4.5678,1.8471,3.0058;-3.7278,1.6126,4.5679;-4.4347,.2063,3.7374;-2.5887,.9396,2.8436;-2.0444,1.9034,2.7855;-2.7893,.636,1.7962;-1.6764,-.1109,3.4889;-.7532,-.178,2.8809;-2.1766,-1.0947,3.4431;-1.3185,.1549,4.9549;-1.3947,1.2347,5.1958;-.2656,-.1259,5.1448;-2.1979,-.6102,5.9699;-2.472,-1.2717,8.3954;-3.394,-1.7252,7.988;-2.7727,-.6789,9.2882;-1.5437,-2.4022,8.8861;-2.0619,-2.9958,9.6697;-.6579,-1.9503,9.3761;-1.0874,-3.3391,7.7671;-.5107,-2.7494,7.0315;-1.9779,-3.6951,7.2184;-.2558,-4.5431,8.222;-.0482,-5.1828,7.3431;-.851,-5.1665,8.9184;1.0722,-4.1796,8.8876;1.677,-3.5322,8.2265;.9166,-3.6309,9.8328;1.6699,-5.0806,9.1186;-3.1524,-1.3072,5.5496;-1.8899,-.3965,7.3228;-.9553,.1327,7.5549;-7.053,1.3938,6.8639;-7.0389,.7488,5.9673;-7.8486,2.1506,6.7269;-7.338,.7583,7.7231;-5.6887,2.0453,7.0836;-5.4332,2.6764,6.2145;-5.7458,2.7297,7.9536;-4.562,1.0267,7.2951;-4.5186,.3213,6.4423;-4.7619,.4178,8.1947;-3.21,1.7085,7.435;-2.8118,2.5304,6.6151;-2.7622,1.6793,8.4547;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725645346231</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">0.006365181542 0.000778856647 0.021104858260 0.008512571761</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">-0.005540015 -0.001077050 0.000159334 0.000207218 0.000282011 0.000386935 0.000469711 0.000952320 0.001351333 0.001408602 0.001668474 0.002503422 0.003050819 0.003338544 0.003891459 0.004478264 0.005849612 0.006554348 0.006926995 0.007233744 0.008976717 0.010024062 0.014430101 0.016112181 0.017401457 0.019750481 0.022056206 0.023966194 0.026404358 0.027444416 0.032780350 0.032950732 0.033989129 0.034805740 0.037227508 0.041504667 0.042923805 0.045460160 0.045674562 0.049230188 0.050916901 0.051179801 0.052065092 0.052506893 0.053733545 0.054689584 0.057160780 0.058403304 0.065498094 0.068813940 0.070956099 0.072168666 0.073986940 0.075975210 0.077194310 0.078022539 0.078781481 0.082194639 0.084785199 0.090267677 0.090906849 0.094576010 0.099365861 0.106929194 0.107459691 0.108894222 0.112584611 0.113165934 0.116174108 0.128927169 0.131581490 0.136408906 0.137907045 0.144112917 0.146063111 0.151177557 0.158445426 0.168363414 0.171799381 0.173899995 0.176950019 0.183116455 0.193599387 0.204325161 0.211917366 0.213749468 0.216543647 0.238576846 0.250374542 0.256692350 0.297370850 0.309375256 0.351552497 0.368020018 0.408459718 0.449201381 0.506582299 0.528724437 0.568343077 0.602050824 0.610979083 0.630841222 0.662268638 0.742039088 0.742904900 0.750342620 0.750477332 0.769742272 0.772246439 0.775624564 0.785126098 0.786317086 0.787021351 0.802879163 0.805524364 0.810028200 0.815997210 0.847360098 0.848763572 0.851928133 0.853626358 0.862572347 0.877699727 0.890216139 0.894963300 0.904995774 0.911802120 0.917916792 0.919530302 0.959312663 1.350682690 1.469218352</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="-3.91817785" y3="1.16748717" z3="3.57290476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.57712256" y3="1.85169242" z3="3.00491242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.73540387" y3="1.61399913" z3="4.56552838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.44061213" y3="0.20924778" z3="3.73164746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.59641014" y3="0.94847018" z3="2.83871438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.05558191" y3="1.91415374" z3="2.78022044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.79728048" y3="0.64479916" z3="1.79137667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.67973209" y3="-0.09941717" z3="3.48239567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.75574148" y3="-0.16061361" z3="2.87523229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.17551515" y3="-1.08513939" z3="3.4334733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.32439154" y3="0.16418834" z3="4.9495074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.41292955" y3="1.24191524" z3="5.19450268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.26857128" y3="-0.10476475" z3="5.13950946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.19805346" y3="-0.61095884" z3="5.96122275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.47542907" y3="-1.27478549" z3="8.38714059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.39540197" y3="-1.73006997" z3="7.97712118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.78049024" y3="-0.68068813" z3="9.27773769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.54672158" y3="-2.40125696" z3="8.88274115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.0627427" y3="-2.99111767" z3="9.67037351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.66102891" y3="-1.94498031" z3="9.36822016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.09129385" y3="-3.34300952" z3="7.76785088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.51504995" y3="-2.75695159" z3="7.0288254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.98193154" y3="-3.70217754" z3="7.22135898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.25953127" y3="-4.54327683" z3="8.23123459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.04699178" y3="-5.18745016" z3="7.356782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.85680498" y3="-5.1635101" z3="8.92862641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.06426327" y3="-4.17247624" z3="8.90110111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.66978076" y3="-3.52580595" z3="8.23994364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.90224565" y3="-3.61977124" z3="9.84279737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.66379524" y3="-5.07025228" z3="9.13926581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.15355689" y3="-1.30647473" z3="5.53818799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.88901543" y3="-0.40140865" z3="7.31574172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.95399134" y3="0.12635086" z3="7.5491649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.0391799" y3="1.38958785" z3="6.8651717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.02336894" y3="0.73960268" z3="5.97213627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.83077869" y3="2.14858819" z3="6.7206019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3296936" y3="0.76005787" z3="7.72675102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.67372941" y3="2.03626281" z3="7.08632921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.41280589" y3="2.6635341" z3="6.21629542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.72879204" y3="2.72267919" z3="7.95454843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.5523793" y3="1.01393736" z3="7.30171636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.51391424" y3="0.30391022" z3="6.45251285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.75393992" y3="0.41110084" z3="8.20507741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.19853165" y3="1.69380049" z3="7.43664577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.80288055" y3="2.51717601" z3="6.61748221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.74855459" y3="1.66427174" z3="8.45725657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" 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:-3.9182,1.1675,3.5729;-4.5771,1.8517,3.0049;-3.7354,1.614,4.5655;-4.4406,.2092,3.7316;-2.5964,.9485,2.8387;-2.0556,1.9142,2.7802;-2.7973,.6448,1.7914;-1.6797,-.0994,3.4824;-.7557,-.1606,2.8752;-2.1755,-1.0851,3.4335;-1.3244,.1642,4.9495;-1.4129,1.2419,5.1945;-.2686,-.1048,5.1395;-2.1981,-.611,5.9612;-2.4754,-1.2748,8.3871;-3.3954,-1.7301,7.9771;-2.7805,-.6807,9.2777;-1.5467,-2.4013,8.8827;-2.0627,-2.9911,9.6704;-.661,-1.945,9.3682;-1.0913,-3.343,7.7679;-.515,-2.757,7.0288;-1.9819,-3.7022,7.2214;-.2595,-4.5433,8.2312;-.047,-5.1875,7.3568;-.8568,-5.1635,8.9286;1.0643,-4.1725,8.9011;1.6698,-3.5258,8.2399;.9022,-3.6198,9.8428;1.6638,-5.0703,9.1393;-3.1536,-1.3065,5.5382;-1.889,-.4014,7.3157;-.954,.1264,7.5492;-7.0392,1.3896,6.8652;-7.0234,.7396,5.9721;-7.8308,2.1486,6.7206;-7.3297,.7601,7.7268;-5.6737,2.0363,7.0863;-5.4128,2.6635,6.2163;-5.7288,2.7227,7.9545;-4.5524,1.0139,7.3017;-4.5139,.3039,6.4525;-4.7539,.4111,8.2051;-3.1985,1.6938,7.4366;-2.8029,2.5172,6.6175;-2.7486,1.6643,8.4573;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725768663745</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">0.002137637663 0.000420180404 0.023344684763 0.008512944938</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">-0.005445977 -0.001075712 0.000177639 0.000222611 0.000302556 0.000392238 0.000522887 0.001063858 0.001383676 0.001566617 0.001673099 0.002505472 0.003056256 0.003322038 0.003896417 0.004480230 0.005787731 0.006573147 0.006808007 0.007240243 0.008597947 0.010308639 0.014443847 0.016152923 0.017389563 0.019740931 0.022052757 0.023936935 0.026428562 0.027411995 0.032853643 0.032950606 0.034015709 0.034804582 0.037273062 0.041507209 0.042904118 0.045457440 0.045676296 0.049236066 0.050917997 0.051180908 0.052064684 0.052507571 0.053733601 0.054701232 0.057161225 0.058411465 0.065507508 0.068824254 0.070956848 0.072173748 0.073986705 0.075974213 0.077192539 0.078037218 0.078796896 0.082199117 0.084782370 0.090269306 0.090981160 0.094578410 0.099378254 0.106943581 0.107461662 0.108895723 0.112590657 0.113168510 0.116174015 0.128931424 0.131583793 0.136422897 0.137906363 0.144129278 0.146116161 0.151220432 0.158454546 0.168401698 0.171823772 0.174020221 0.176992119 0.183126446 0.193610221 0.204325333 0.211970539 0.213819838 0.216930448 0.238610823 0.250424009 0.256699914 0.297370788 0.309378372 0.351567595 0.368023641 0.408463167 0.449213474 0.506582506 0.528772836 0.568351648 0.602053825 0.611085883 0.630842072 0.662266052 0.742195120 0.743153476 0.750342670 0.750481852 0.769746210 0.772344495 0.775627695 0.785126366 0.786331608 0.787027348 0.802880393 0.805524380 0.810042977 0.815997986 0.847360459 0.848768107 0.851936881 0.853648421 0.862578304 0.877716846 0.890219135 0.894980765 0.905025183 0.911802190 0.917917173 0.919575892 0.959575004 1.350953852 1.469729214</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="-3.92465458" y3="1.16585704" z3="3.56946487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.58607179" y3="1.85073854" z3="3.00509062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.74324863" y3="1.6077886" z3="4.56449627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.44407407" y3="0.20492849" z3="3.72256016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.602021" y3="0.95574369" z3="2.83422411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.06598129" y3="1.92427716" z3="2.77928828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.80149274" y3="0.65493888" z3="1.78578149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.68021058" y3="-0.09006388" z3="3.47418956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.75512134" y3="-0.14307238" z3="2.86792712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16984292" y3="-1.07859349" z3="3.41959903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.32834828" y3="0.16934665" z3="4.94293058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.42679254" y3="1.24493757" z3="5.19419685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.27042081" y3="-0.09141559" z3="5.1331138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.19597015" y3="-0.61634677" z3="5.95067126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48096196" y3="-1.27785156" z3="8.37712932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.39780697" y3="-1.73772125" z3="7.96535995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.79061568" y3="-0.68364127" z3="9.26588464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.54987236" y3="-2.39968162" z3="8.8780149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.06478764" y3="-2.98713951" z3="9.66847144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.66544661" y3="-1.93925028" z3="9.36205917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.09185122" y3="-3.34585057" z3="7.76808969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.51481286" y3="-2.76247481" z3="7.02758865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.9811504" y3="-3.7084838" z3="7.22173487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.2592999" y3="-4.54250038" z3="8.23927958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.03930501" y3="-5.18849491" z3="7.36796212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.85883676" y3="-5.1626407" z3="8.93484034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.05860923" y3="-4.16402075" z3="8.91638888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.66557854" y3="-3.51729614" z3="8.25658287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.88751866" y3="-3.60781784" z3="9.85448205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.66042711" y3="-5.05812652" z3="9.16261049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.13945825" y3="-1.32299206" z3="5.52682606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.89687092" y3="-0.4002253" z3="7.30723533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.96025135" y3="0.12408159" z3="7.54191136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.03182395" y3="1.39639698" z3="6.87190284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.02011851" y3="0.74753238" z3="5.97814065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.81740792" y3="2.16163055" z3="6.7272104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32865214" y3="0.76812675" z3="7.73229832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.6614829" y3="2.03234331" z3="7.09500524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.3971076" y3="2.66235095" z3="6.22806523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.71102482" y3="2.71463643" z3="7.96669068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.54654236" y3="1.00178606" z3="7.30310478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.51606759" y3="0.29619932" z3="6.45031166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.75018192" y3="0.39640979" z3="8.20418404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.18635074" y3="1.67087358" z3="7.43628418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.79202731" y3="2.49864899" z3="6.61838106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.74173599" y3="1.64658432" z3="8.46032345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" 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:-3.9247,1.1659,3.5695;-4.5861,1.8507,3.0051;-3.7432,1.6078,4.5645;-4.4441,.2049,3.7226;-2.602,.9557,2.8342;-2.066,1.9243,2.7793;-2.8015,.6549,1.7858;-1.6802,-.0901,3.4742;-.7551,-.1431,2.8679;-2.1698,-1.0786,3.4196;-1.3283,.1693,4.9429;-1.4268,1.2449,5.1942;-.2704,-.0914,5.1331;-2.196,-.6163,5.9507;-2.481,-1.2779,8.3771;-3.3978,-1.7377,7.9654;-2.7906,-.6836,9.2659;-1.5499,-2.3997,8.878;-2.0648,-2.9871,9.6685;-.6654,-1.9393,9.3621;-1.0919,-3.3459,7.7681;-.5148,-2.7625,7.0276;-1.9812,-3.7085,7.2217;-.2593,-4.5425,8.2393;-.0393,-5.1885,7.368;-.8588,-5.1626,8.9348;1.0586,-4.164,8.9164;1.6656,-3.5173,8.2566;.8875,-3.6078,9.8545;1.6604,-5.0581,9.1626;-3.1395,-1.323,5.5268;-1.8969,-.4002,7.3072;-.9603,.1241,7.5419;-7.0318,1.3964,6.8719;-7.0201,.7475,5.9781;-7.8174,2.1616,6.7272;-7.3287,.7681,7.7323;-5.6615,2.0323,7.095;-5.3971,2.6624,6.2281;-5.711,2.7146,7.9667;-4.5465,1.0018,7.3031;-4.5161,.2962,6.4503;-4.7502,.3964,8.2042;-3.1864,1.6709,7.4363;-2.792,2.4986,6.6184;-2.7417,1.6466,8.4603;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725812085002</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">0.003916811093 0.000461548737 0.021420370138 0.008512483757</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">-0.004545305 -0.000960594 0.000185173 0.000201278 0.000297931 0.000458475 0.000541707 0.001040339 0.001397311 0.001478489 0.001681548 0.002503526 0.003057349 0.003365301 0.003921592 0.004494552 0.005785906 0.006606908 0.006815573 0.007253407 0.008618666 0.010541864 0.014444684 0.016187519 0.017390168 0.019746720 0.022060404 0.023935690 0.026433227 0.027413693 0.032850420 0.032950815 0.034014806 0.034811311 0.037269011 0.041549084 0.042928126 0.045459922 0.045679993 0.049236079 0.050919577 0.051181138 0.052065446 0.052507555 0.053735018 0.054704339 0.057163283 0.058410923 0.065508241 0.068829350 0.070958349 0.072175606 0.073987068 0.075976401 0.077195467 0.078037440 0.078814331 0.082199991 0.084792521 0.090270102 0.090999863 0.094578591 0.099386407 0.106948216 0.107461961 0.108904736 0.112591775 0.113168757 0.116175122 0.128938034 0.131584449 0.136422971 0.137907406 0.144131295 0.146116821 0.151225776 0.158456320 0.168399629 0.171822933 0.174014151 0.176991299 0.183135670 0.193614235 0.204328036 0.211972460 0.213818410 0.216922081 0.238614923 0.250439380 0.256734524 0.297372034 0.309411107 0.351582144 0.368024986 0.408466452 0.449221766 0.506584522 0.528773710 0.568357774 0.602054120 0.611092762 0.630843583 0.662293151 0.742201574 0.743182696 0.750344725 0.750484081 0.769746166 0.772344347 0.775627938 0.785126862 0.786335673 0.787027334 0.802880573 0.805524500 0.810042877 0.816003812 0.847360942 0.848769028 0.851937085 0.853648643 0.862580354 0.877718497 0.890219597 0.894982923 0.905027055 0.911802338 0.917917948 0.919576310 0.959687933 1.351846649 1.469833466</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="-3.92838048" y3="1.16070891" z3="3.56206916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.59176462" y3="1.84394462" z3="2.99796088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.7507019" y3="1.60150914" z3="4.55824981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.44313204" y3="0.19710424" z3="3.71343161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.6037218" y3="0.95746869" z3="2.82847656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.07138066" y3="1.92824847" z3="2.77619007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.80069084" y3="0.6581614" z3="1.77910252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.67854376" y3="-0.08609469" z3="3.46739181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.75255589" y3="-0.1337595" z3="2.86203158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16445111" y3="-1.07620108" z3="3.4098133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.32899719" y3="0.17178766" z3="4.93696668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.42980506" y3="1.24733141" z3="5.1872675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.27053539" y3="-0.08556047" z3="5.12758298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.19830721" y3="-0.61586664" z3="5.94295624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.47915569" y3="-1.29143693" z3="8.36772664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.3933987" y3="-1.75125674" z3="7.94994684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.79484177" y3="-0.69490242" z3="9.25292757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.55262527" y3="-2.41250171" z3="8.87872942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.0722636" y3="-2.99883637" z3="9.66713605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67147179" y3="-1.95104863" z3="9.36782873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.0874939" y3="-3.35872571" z3="7.77217177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.51183487" y3="-2.77243654" z3="7.03299086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.97404669" y3="-3.72599373" z3="7.22407111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.24960933" y3="-4.55011553" z3="8.24682916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.02064656" y3="-5.19426764" z3="7.37637386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.84792114" y3="-5.17482218" z3="8.93938711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.06200758" y3="-4.16071791" z3="8.93009771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.66670839" y3="-3.50958951" z3="8.2724763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.88146867" y3="-3.60446613" z3="9.86640481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.67000553" y3="-5.0494333" z3="9.18077983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.1550015" y3="-1.30722855" z3="5.51568274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.88595953" y3="-0.41824157" z3="7.29929611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.9482796" y3="0.10266122" z3="7.53575164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.03662159" y3="1.40629496" z3="6.87796162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.02678228" y3="0.76135557" z3="5.98146694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.82080415" y3="2.17366261" z3="6.73700664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33449079" y3="0.77544144" z3="7.73594929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.66590085" y3="2.04074826" z3="7.10277425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.4034771" y3="2.67556747" z3="6.23885721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.71596694" y3="2.71860045" z3="7.97794131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.5477085" y3="1.01236144" z3="7.30516982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.51206656" y3="0.31132404" z3="6.44890121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.74778465" y3="0.40115294" z3="8.20294217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.19100037" y3="1.68590128" z3="7.4404404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.79921996" y3="2.51683705" z3="6.62561638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.73481735" y3="1.64578644" z3="8.45676202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" 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:-3.9284,1.1607,3.5621;-4.5918,1.8439,2.998;-3.7507,1.6015,4.5582;-4.4431,.1971,3.7134;-2.6037,.9575,2.8285;-2.0714,1.9282,2.7762;-2.8007,.6582,1.7791;-1.6785,-.0861,3.4674;-.7526,-.1338,2.862;-2.1645,-1.0762,3.4098;-1.329,.1718,4.937;-1.4298,1.2473,5.1873;-.2705,-.0856,5.1276;-2.1983,-.6159,5.943;-2.4792,-1.2914,8.3677;-3.3934,-1.7513,7.9499;-2.7948,-.6949,9.2529;-1.5526,-2.4125,8.8787;-2.0723,-2.9988,9.6671;-.6715,-1.951,9.3678;-1.0875,-3.3587,7.7722;-.5118,-2.7724,7.033;-1.974,-3.726,7.2241;-.2496,-4.5501,8.2468;-.0206,-5.1943,7.3764;-.8479,-5.1748,8.9394;1.062,-4.1607,8.9301;1.6667,-3.5096,8.2725;.8815,-3.6045,9.8664;1.67,-5.0494,9.1808;-3.155,-1.3072,5.5157;-1.886,-.4182,7.2993;-.9483,.1027,7.5358;-7.0366,1.4063,6.878;-7.0268,.7614,5.9815;-7.8208,2.1737,6.737;-7.3345,.7754,7.7359;-5.6659,2.0407,7.1028;-5.4035,2.6756,6.2389;-5.716,2.7186,7.9779;-4.5477,1.0124,7.3052;-4.5121,.3113,6.4489;-4.7478,.4012,8.2029;-3.191,1.6859,7.4404;-2.7992,2.5168,6.6256;-2.7348,1.6458,8.4568;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725665781875</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">0.006044115483 0.000852677113 0.024421154044 0.008513132558</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">-0.001716785 -0.000851875 0.000197919 0.000255362 0.000370593 0.000453582 0.000571438 0.001002839 0.001395887 0.001420311 0.001683394 0.002508739 0.003059525 0.003389710 0.003924790 0.004493761 0.005861611 0.006604763 0.006918313 0.007257718 0.008734716 0.010531706 0.014448420 0.016182914 0.017388816 0.019747587 0.022066456 0.023944852 0.026431949 0.027414611 0.032862410 0.032950721 0.034021121 0.034813497 0.037301385 0.041559304 0.042919798 0.045462155 0.045679246 0.049235064 0.050919949 0.051180707 0.052065311 0.052507932 0.053734996 0.054702598 0.057164817 0.058410175 0.065511223 0.068828620 0.070959526 0.072182059 0.073987160 0.075975819 0.077193835 0.078044591 0.078826482 0.082199304 0.084792040 0.090271158 0.091041443 0.094580671 0.099391257 0.106946470 0.107461655 0.108901437 0.112594209 0.113170404 0.116175302 0.128951674 0.131592608 0.136437351 0.137907101 0.144153869 0.146142526 0.151290802 0.158460139 0.168430428 0.171835750 0.174070277 0.176998532 0.183133137 0.193624044 0.204344054 0.211996053 0.213863466 0.217232396 0.238620010 0.250474016 0.256759219 0.297371330 0.309410574 0.351592440 0.368034179 0.408474691 0.449231093 0.506584428 0.528788417 0.568367498 0.602055499 0.611134359 0.630845199 0.662292092 0.742285411 0.743417477 0.750345141 0.750484285 0.769747620 0.772389253 0.775628024 0.785126875 0.786357420 0.787030678 0.802882506 0.805524580 0.810055483 0.816004507 0.847361424 0.848779670 0.851952105 0.853656771 0.862602049 0.877728031 0.890220892 0.894986063 0.905067365 0.911803190 0.917929140 0.919627946 0.960202894 1.353238982 1.470432506</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="-3.93392712" y3="1.17211357" z3="3.56528887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.59926544" y3="1.85274926" z3="3.00025531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.75259811" y3="1.61656976" z3="4.55902077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.4479817" y3="0.20918091" z3="3.72314683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.61168873" y3="0.96584061" z3="2.82809299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.0785853" y3="1.93600773" z3="2.77194412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81219161" y3="0.66452665" z3="1.7799337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.68527114" y3="-0.07736856" z3="3.46580928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.76003742" y3="-0.12438784" z3="2.85918564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.17054956" y3="-1.06773581" z3="3.40769128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.33361216" y3="0.17912196" z3="4.93515708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.43191766" y3="1.25440662" z3="5.18658754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.27572549" y3="-0.08129152" z3="5.1246107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.20187193" y3="-0.60911682" z3="5.94136183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48359725" y3="-1.28843863" z3="8.36153258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.39801149" y3="-1.74578477" z3="7.94136554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.80085856" y3="-0.69493101" z3="9.24884692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.55660696" y3="-2.40872025" z3="8.87096624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.07706994" y3="-2.9919386" z3="9.66002184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67617614" y3="-1.94498337" z3="9.35810539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.08936261" y3="-3.36139308" z3="7.77036728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.51366996" y3="-2.78250178" z3="7.02506647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.97474994" y3="-3.73621624" z3="7.22536659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.25256644" y3="-4.54971032" z3="8.25666916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.02501545" y3="-5.20208292" z3="7.39209398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.85322517" y3="-5.16667693" z3="8.95397973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.06076215" y3="-4.16373618" z3="8.93872839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.66714959" y3="-3.51285136" z3="8.28253586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.88483792" y3="-3.61141912" z3="9.87809213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.66604554" y3="-5.05546995" z3="9.18461899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.15997895" y3="-1.29830443" z3="5.51380205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.88738921" y3="-0.41655272" z3="7.29548516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.95277342" y3="0.11033231" z3="7.53342219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.02186747" y3="1.39146999" z3="6.87313095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.00261368" y3="0.73693442" z3="5.98332999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.81222739" y3="2.15049916" z3="6.72254931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31475897" y3="0.76554893" z3="7.73666947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.65596392" y3="2.03564843" z3="7.09525439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.3903382" y3="2.65965819" z3="6.22436483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.70795334" y3="2.72355178" z3="7.96240661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.5412447" y3="1.00753128" z3="7.31261738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.51118706" y3="0.29283455" z3="6.46624872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.7437885" y3="0.41047891" z3="8.21991515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.18503263" y3="1.68290101" z3="7.43982638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.78900877" y3="2.50472015" z3="6.6228122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.7205045" y3="1.63944224" z3="8.45961045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" 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:-3.9339,1.1721,3.5653;-4.5993,1.8527,3.0003;-3.7526,1.6166,4.559;-4.448,.2092,3.7231;-2.6117,.9658,2.8281;-2.0786,1.936,2.7719;-2.8122,.6645,1.7799;-1.6853,-.0774,3.4658;-.76,-.1244,2.8592;-2.1705,-1.0677,3.4077;-1.3336,.1791,4.9352;-1.4319,1.2544,5.1866;-.2757,-.0813,5.1246;-2.2019,-.6091,5.9414;-2.4836,-1.2884,8.3615;-3.398,-1.7458,7.9414;-2.8009,-.6949,9.2488;-1.5566,-2.4087,8.871;-2.0771,-2.9919,9.66;-.6762,-1.945,9.3581;-1.0894,-3.3614,7.7704;-.5137,-2.7825,7.0251;-1.9747,-3.7362,7.2254;-.2526,-4.5497,8.2567;-.025,-5.2021,7.3921;-.8532,-5.1667,8.954;1.0608,-4.1637,8.9387;1.6671,-3.5129,8.2825;.8848,-3.6114,9.8781;1.666,-5.0555,9.1846;-3.16,-1.2983,5.5138;-1.8874,-.4166,7.2955;-.9528,.1103,7.5334;-7.0219,1.3915,6.8731;-7.0026,.7369,5.9833;-7.8122,2.1505,6.7225;-7.3148,.7655,7.7367;-5.656,2.0356,7.0953;-5.3903,2.6597,6.2244;-5.708,2.7236,7.9624;-4.5412,1.0075,7.3126;-4.5112,.2928,6.4662;-4.7438,.4105,8.2199;-3.185,1.6829,7.4398;-2.789,2.5047,6.6228;-2.7205,1.6394,8.4596;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725770032118</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">0.007101680029 0.000846723844 0.030348840441 0.008512443440</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">-0.001695082 -0.001511159 0.000152915 0.000198185 0.000293053 0.000459415 0.000518805 0.001056775 0.001407544 0.001519551 0.001674445 0.002513056 0.003058656 0.003571741 0.003961606 0.004495985 0.005932081 0.006608961 0.007031804 0.007256733 0.009554078 0.010551703 0.014463989 0.016193062 0.017413420 0.019747502 0.022081658 0.023998520 0.026434396 0.027416026 0.032933429 0.032957809 0.034202583 0.034813254 0.037516296 0.041558940 0.042933364 0.045468088 0.045681668 0.049235276 0.050919376 0.051181197 0.052065765 0.052507867 0.053737091 0.054711878 0.057164558 0.058414535 0.065510231 0.068882643 0.070971121 0.072220283 0.073986873 0.075977593 0.077212260 0.078071869 0.078954072 0.082200509 0.084795008 0.090271276 0.091295506 0.094585949 0.099470254 0.106980185 0.107461748 0.108938930 0.112599277 0.113176411 0.116175311 0.128956490 0.131598503 0.136486048 0.137910573 0.144203990 0.146272213 0.151376601 0.158467960 0.168488347 0.171859187 0.174218495 0.177051159 0.183155744 0.193656591 0.204345397 0.212027161 0.213917704 0.217931736 0.238702629 0.250575152 0.256756041 0.297379109 0.309423894 0.351591531 0.368056168 0.408476788 0.449232126 0.506587404 0.528951227 0.568367811 0.602057040 0.611422766 0.630845974 0.662305931 0.742341030 0.744325791 0.750345149 0.750507016 0.769754819 0.772598547 0.775638496 0.785126869 0.786393909 0.787051234 0.802882624 0.805525710 0.810106087 0.816005807 0.847361385 0.848787286 0.851965956 0.853673853 0.862609116 0.877768652 0.890220838 0.894997826 0.905094739 0.911803186 0.917933778 0.919643167 0.960317187 1.356390191 1.470587397</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="-3.93434227" y3="1.18040956" z3="3.57357431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.59887858" y3="1.86425388" z3="3.01167307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.74759488" y3="1.62291121" z3="4.56747389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.45240209" y3="0.21950342" z3="3.73048007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.61529484" y3="0.97052313" z3="2.83160157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.0799782" y3="1.93930521" z3="2.77371308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81984422" y3="0.66950311" z3="1.78413193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.68926173" y3="-0.07524167" z3="3.46588925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.76492871" y3="-0.122507" z3="2.85807992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.17589309" y3="-1.06492434" z3="3.4067747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.33511573" y3="0.17764622" z3="4.93510939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.43469243" y3="1.2517724" z3="5.19217048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.27691908" y3="-0.08247725" z3="5.12353209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.20198161" y3="-0.61029454" z3="5.93988426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48562232" y3="-1.27919233" z3="8.36598078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.39978158" y3="-1.74057915" z3="7.95031325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.8008673" y3="-0.68543481" z3="9.25309847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.5538343" y3="-2.39699422" z3="8.87201916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.06848579" y3="-2.98023632" z3="9.66521679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67064018" y3="-1.93217281" z3="9.35351075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.09344401" y3="-3.35039748" z3="7.76970357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.51483587" y3="-2.77367136" z3="7.02510066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.98132902" y3="-3.71896693" z3="7.22532085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.26338613" y3="-4.5432171" z3="8.25447041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.04151618" y3="-5.19809347" z3="7.3904836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.86700709" y3="-5.15505" z3="8.95386928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.0527996" y3="-4.1623729" z3="8.93386703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.66120711" y3="-3.51582162" z3="8.27522147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.88000985" y3="-3.60618141" z3="9.87167135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.65427681" y3="-5.05633155" z3="9.18152412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.15362455" y3="-1.30769687" z3="5.51561703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.89895058" y3="-0.39937106" z3="7.2989906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.95955537" y3="0.11934175" z3="7.53387592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.01174279" y3="1.38008131" z3="6.86733554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.99245357" y3="0.71939815" z3="5.98213677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.79972276" y3="2.13982629" z3="6.70903813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30905431" y3="0.76144153" z3="7.73452753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.64413439" y3="2.02186531" z3="7.08837269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.37578808" y3="2.63975971" z3="6.21393374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.6966305" y3="2.7160042" z3="7.95095988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.53313391" y3="0.99083822" z3="7.31346271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.50819299" y3="0.27272519" z3="6.47027441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.74164599" y3="0.40048329" z3="8.22372004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.16729681" y3="1.65255217" z3="7.43888022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.77525875" y3="2.48076267" z3="6.61777507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.72719961" y3="1.63677447" z3="8.46352843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" 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:-3.9343,1.1804,3.5736;-4.5989,1.8643,3.0117;-3.7476,1.6229,4.5675;-4.4524,.2195,3.7305;-2.6153,.9705,2.8316;-2.08,1.9393,2.7737;-2.8198,.6695,1.7841;-1.6893,-.0752,3.4659;-.7649,-.1225,2.8581;-2.1759,-1.0649,3.4068;-1.3351,.1776,4.9351;-1.4347,1.2518,5.1922;-.2769,-.0825,5.1235;-2.202,-.6103,5.9399;-2.4856,-1.2792,8.366;-3.3998,-1.7406,7.9503;-2.8009,-.6854,9.2531;-1.5538,-2.397,8.872;-2.0685,-2.9802,9.6652;-.6706,-1.9322,9.3535;-1.0934,-3.3504,7.7697;-.5148,-2.7737,7.0251;-1.9813,-3.719,7.2253;-.2634,-4.5432,8.2545;-.0415,-5.1981,7.3905;-.867,-5.1551,8.9539;1.0528,-4.1624,8.9339;1.6612,-3.5158,8.2752;.88,-3.6062,9.8717;1.6543,-5.0563,9.1815;-3.1536,-1.3077,5.5156;-1.899,-.3994,7.299;-.9596,.1193,7.5339;-7.0117,1.3801,6.8673;-6.9925,.7194,5.9821;-7.7997,2.1398,6.709;-7.3091,.7614,7.7345;-5.6441,2.0219,7.0884;-5.3758,2.6398,6.2139;-5.6966,2.716,7.951;-4.5331,.9908,7.3135;-4.5082,.2727,6.4703;-4.7416,.4005,8.2237;-3.1673,1.6526,7.4389;-2.7753,2.4808,6.6178;-2.7272,1.6368,8.4635;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725895995232</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">0.004381233301 0.000717349903 0.030754160303 0.008512432355</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">-0.002641228 -0.000056289 0.000186948 0.000199024 0.000309362 0.000463369 0.000616987 0.001099170 0.001407486 0.001660945 0.001754572 0.002539498 0.003071603 0.003587885 0.003988429 0.004497614 0.005934124 0.006608756 0.007035971 0.007268545 0.009724787 0.010624448 0.014485285 0.016192616 0.017417872 0.019753036 0.022110026 0.024050024 0.026434404 0.027416417 0.032947972 0.033007508 0.034267051 0.034815195 0.037692952 0.041583340 0.042931160 0.045501941 0.045683149 0.049261837 0.050919367 0.051192643 0.052065687 0.052512026 0.053739470 0.054714456 0.057164619 0.058413902 0.065518325 0.068886965 0.070974182 0.072234225 0.073986718 0.075981214 0.077217270 0.078076907 0.078970978 0.082201182 0.084794709 0.090276458 0.091313006 0.094589139 0.099479511 0.106986296 0.107462914 0.108944509 0.112606759 0.113179593 0.116176329 0.128965264 0.131602549 0.136507732 0.137910109 0.144212104 0.146333700 0.151457849 0.158485091 0.168519645 0.171879701 0.174325948 0.177098137 0.183161746 0.193659952 0.204344940 0.212067808 0.213952914 0.218360151 0.238724624 0.250581492 0.256782062 0.297388129 0.309427257 0.351608235 0.368060040 0.408490158 0.449232503 0.506590168 0.529207419 0.568373695 0.602061711 0.611806718 0.630848010 0.662306443 0.742357352 0.745252459 0.750345506 0.750532406 0.769765212 0.772927890 0.775652466 0.785127260 0.786429983 0.787084391 0.802883354 0.805529820 0.810149659 0.816006487 0.847361763 0.848791464 0.851985616 0.853695480 0.862617111 0.877795507 0.890221457 0.895010850 0.905126029 0.911803280 0.917942396 0.919662406 0.960779910 1.357976064 1.471263392</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="-3.93652134" y3="1.19118591" z3="3.58187668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.60215284" y3="1.87546693" z3="3.02175616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.74443029" y3="1.63532886" z3="4.57386624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.4558748" y3="0.23166716" z3="3.74335027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.62118725" y3="0.9768181" z3="2.83468969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.08320728" y3="1.94394773" z3="2.77388581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.83098487" y3="0.67569897" z3="1.7883125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.69591973" y3="-0.07129913" z3="3.46615543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.77455522" y3="-0.12254836" z3="2.8541312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.18628863" y3="-1.05930093" z3="3.41059167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.33442811" y3="0.1822231" z3="4.93372505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.43044672" y3="1.25669837" z3="5.1893617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.27559762" y3="-0.07969128" z3="5.11673803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.19644923" y3="-0.60638557" z3="5.94330031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.39429197" y3="-1.73187052" z3="7.95651927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.7872614" y3="-0.67730167" z3="9.25582868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.54991031" y3="-2.39580874" z3="8.87511261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.06654383" y3="-2.97465653" z3="9.67051173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.6630734" y3="-1.93516178" z3="9.35412297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.09714329" y3="-3.35399845" z3="7.77360925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.5186328" y3="-2.78126246" z3="7.02583032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.27038243" y3="-4.54934051" z3="8.25784007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.0544069" y3="-5.20665904" z3="7.39416003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.87367116" y3="-5.15766761" z3="8.96058967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04980921" y3="-4.1719307" z3="8.93114456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.65825033" y3="-3.53016704" z3="8.26790655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.88261565" y3="-3.61162964" z3="9.86747663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.64854614" y3="-5.06736397" z3="9.17982032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.1462953" y3="-1.30533938" z3="5.52268662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.88883854" y3="-0.39965833" z3="7.29856775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.9505533" y3="0.12185885" z3="7.53218284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.00823812" y3="1.36127531" z3="6.8554438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.9798988" y3="0.68864399" z3="5.97898947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.80162772" y3="2.11295253" z3="6.6835475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30423586" y3="0.75172126" z3="7.72967485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.64661458" y3="2.01665621" z3="7.07414853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.37923373" y3="2.62537438" z3="6.19303338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.70769908" y3="2.72118176" z3="7.92770652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.52977828" y3="0.99624684" z3="7.31698585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.49568547" y3="0.26791789" z3="6.48237404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.73846075" y3="0.41472513" z3="8.23288296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.16966807" y3="1.66757855" z3="7.4409234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.7799243" y3="2.49544069" z3="6.62115582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.71767837" y3="1.64270501" z3="8.46363495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" 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:-3.9365,1.1912,3.5819;-4.6022,1.8755,3.0218;-3.7444,1.6353,4.5739;-4.4559,.2317,3.7434;-2.6212,.9768,2.8347;-2.0832,1.9439,2.7739;-2.831,.6757,1.7883;-1.6959,-.0713,3.4662;-.7746,-.1225,2.8541;-2.1863,-1.0593,3.4106;-1.3344,.1822,4.9337;-1.4304,1.2567,5.1894;-.2756,-.0797,5.1167;-2.1964,-.6064,5.9433;-2.4769,-1.2739,8.3688;-3.3943,-1.7319,7.9565;-2.7873,-.6773,9.2558;-1.5499,-2.3958,8.8751;-2.0665,-2.9747,9.6705;-.6631,-1.9352,9.3541;-1.0971,-3.354,7.7736;-.5186,-2.7813,7.0258;-1.9885,-3.7199,7.2329;-.2704,-4.5493,8.2578;-.0544,-5.2067,7.3942;-.8737,-5.1577,8.9606;1.0498,-4.1719,8.9311;1.6583,-3.5302,8.2679;.8826,-3.6116,9.8675;1.6485,-5.0674,9.1798;-3.1463,-1.3053,5.5227;-1.8888,-.3997,7.2986;-.9506,.1219,7.5322;-7.0082,1.3613,6.8554;-6.9799,.6886,5.979;-7.8016,2.113,6.6835;-7.3042,.7517,7.7297;-5.6466,2.0167,7.0741;-5.3792,2.6254,6.193;-5.7077,2.7212,7.9277;-4.5298,.9962,7.317;-4.4957,.2679,6.4824;-4.7385,.4147,8.2329;-3.1697,1.6676,7.4409;-2.7799,2.4954,6.6212;-2.7177,1.6427,8.4636;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725925817500</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">0.003814489840 0.000565690381 0.026968254538 0.008512874106</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">-0.002704331 -0.000160919 0.000174907 0.000199731 0.000317281 0.000465922 0.000627040 0.001089209 0.001412365 0.001659397 0.001724299 0.002538052 0.003071955 0.003589914 0.003991845 0.004509815 0.005941281 0.006629625 0.007045039 0.007278016 0.009739454 0.010998274 0.014483861 0.016200621 0.017420240 0.019769264 0.022131153 0.024040099 0.026441134 0.027419365 0.032948457 0.033011612 0.034266156 0.034831588 0.037676988 0.041690525 0.042982920 0.045522508 0.045688183 0.049276831 0.050919084 0.051195385 0.052068876 0.052511357 0.053740705 0.054721056 0.057168679 0.058419710 0.065514322 0.068898581 0.070975620 0.072232263 0.073987071 0.075980979 0.077220947 0.078077425 0.078980746 0.082202562 0.084803345 0.090282516 0.091328953 0.094589446 0.099487884 0.106988842 0.107463166 0.108951386 0.112613377 0.113179293 0.116178472 0.128979951 0.131605824 0.136505591 0.137912175 0.144211088 0.146328294 0.151476659 0.158482395 0.168523901 0.171881998 0.174342308 0.177106579 0.183165003 0.193661845 0.204347833 0.212083541 0.213956526 0.218351774 0.238723121 0.250609009 0.256882310 0.297388200 0.309470023 0.351636446 0.368064088 0.408503140 0.449251598 0.506590063 0.529237123 0.568386144 0.602063776 0.611803629 0.630850168 0.662332634 0.742361266 0.745279679 0.750345359 0.750531552 0.769765428 0.772928551 0.775651858 0.785128730 0.786433051 0.787086765 0.802883398 0.805529667 0.810185514 0.816009556 0.847362721 0.848791554 0.851992459 0.853697967 0.862625871 0.877807415 0.890224549 0.895010451 0.905140285 0.911803655 0.917941869 0.919693955 0.961134521 1.358139272 1.471874144</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="-3.93778569" y3="1.20086711" z3="3.59107917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.60247039" y3="1.88871894" z3="3.0341754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.74065761" y3="1.64291656" z3="4.58288505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.46074133" y3="0.24349514" z3="3.75311849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.62586255" y3="0.98187563" z3="2.83923079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.08499897" y3="1.94731225" z3="2.77607398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.84059564" y3="0.68121639" z3="1.79370132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.70171256" y3="-0.06921956" z3="3.46758311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.78301636" y3="-0.1240426" z3="2.8518487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.19636312" y3="-1.0553115" z3="3.41467409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.33354159" y3="0.18305119" z3="4.93368894">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.27455765" y3="-0.08012973" z3="5.11267662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.19547049" y3="-0.60218107" z3="5.94641533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.46884083" y3="-1.26511178" z3="8.37464729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.38982872" y3="-1.71945636" z3="7.96575377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.77395739" y3="-0.66512372" z3="9.26142782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.54431649" y3="-2.38904628" z3="8.878474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.05834125" y3="-2.96406278" z3="9.67790385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65317766" y3="-1.92999427" z3="9.35067582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.10195546" y3="-3.35065819" z3="7.77572715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.52335569" y3="-2.78227067" z3="7.02462681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.99799303" y3="-3.71153626" z3="7.23893222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.28032322" y3="-4.55005425" z3="8.25875261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.07196697" y3="-5.2107175" z3="7.3957043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.88445858" y3="-5.15286075" z3="8.9655008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04504761" y3="-4.17961009" z3="8.92586025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.65533794" y3="-3.54365793" z3="8.25865251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.88555469" y3="-3.61609525" z3="9.86162779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.63861735" y3="-5.07848744" z3="9.17429522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.15876764" y3="-1.29139933" z3="5.52710157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.87790594" y3="-0.39819985" z3="7.30081505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.94154479" y3="0.12772076" z3="7.53195253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.00153539" y3="1.34219118" z3="6.84191806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.96472089" y3="0.66167573" z3="5.97247144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.79720913" y3="2.0882095" z3="6.65893069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29938095" y3="0.73959712" z3="7.72006741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.64436005" y3="2.00567066" z3="7.0610132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.37452793" y3="2.60607516" z3="6.17526623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.71221744" y3="2.71814287" z3="7.90694814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.52550566" y3="0.99234687" z3="7.31915219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.48610664" y3="0.25545263" z3="6.4925159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.73566765" y3="0.41942012" z3="8.24021724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.1697174" y3="1.67220532" z3="7.44379757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.7808729" y3="2.49981212" z3="6.62530354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.71499101" y3="1.64389797" z3="8.46498547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" 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:-3.9378,1.2009,3.5911;-4.6025,1.8887,3.0342;-3.7407,1.6429,4.5829;-4.4607,.2435,3.7531;-2.6259,.9819,2.8392;-2.085,1.9473,2.7761;-2.8406,.6812,1.7937;-1.7017,-.0692,3.4676;-.783,-.124,2.8518;-2.1964,-1.0553,3.4147;-1.3335,.1831,4.9337;-1.4272,1.2578,5.1897;-.2746,-.0801,5.1127;-2.1955,-.6022,5.9464;-2.4688,-1.2651,8.3746;-3.3898,-1.7195,7.9658;-2.774,-.6651,9.2614;-1.5443,-2.389,8.8785;-2.0583,-2.9641,9.6779;-.6532,-1.93,9.3507;-1.102,-3.3507,7.7757;-.5234,-2.7823,7.0246;-1.998,-3.7115,7.2389;-.2803,-4.5501,8.2588;-.072,-5.2107,7.3957;-.8845,-5.1529,8.9655;1.045,-4.1796,8.9259;1.6553,-3.5437,8.2587;.8856,-3.6161,9.8616;1.6386,-5.0785,9.1743;-3.1588,-1.2914,5.5271;-1.8779,-.3982,7.3008;-.9415,.1277,7.532;-7.0015,1.3422,6.8419;-6.9647,.6617,5.9725;-7.7972,2.0882,6.6589;-7.2994,.7396,7.7201;-5.6444,2.0057,7.061;-5.3745,2.6061,6.1753;-5.7122,2.7181,7.9069;-4.5255,.9923,7.3192;-4.4861,.2555,6.4925;-4.7357,.4194,8.2402;-3.1697,1.6722,7.4438;-2.7809,2.4998,6.6253;-2.715,1.6439,8.465;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725977806474</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">0.004022231711 0.000595544427 0.028079539749 0.008513179365</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">-0.002576446 -0.000704425 0.000171799 0.000201704 0.000310788 0.000465500 0.000598405 0.001091875 0.001414659 0.001669365 0.001732064 0.002540175 0.003077664 0.003599917 0.004014626 0.004515047 0.005945174 0.006662635 0.007047795 0.007286932 0.009738858 0.011575704 0.014486088 0.016255588 0.017431020 0.019783716 0.022153871 0.024034342 0.026446157 0.027422980 0.032948853 0.033013654 0.034296753 0.034863600 0.037677883 0.041844135 0.043124435 0.045539175 0.045719192 0.049282577 0.050919699 0.051196910 0.052074592 0.052512396 0.053749035 0.054724864 0.057182835 0.058422942 0.065521505 0.068925818 0.070978997 0.072234312 0.073986254 0.075983003 0.077234420 0.078079879 0.079021231 0.082204127 0.084828933 0.090288536 0.091369075 0.094589893 0.099514372 0.107000541 0.107463033 0.108980593 0.112619808 0.113179248 0.116182942 0.128999543 0.131610778 0.136506726 0.137916637 0.144210603 0.146337164 0.151497078 0.158484065 0.168525886 0.171883811 0.174352845 0.177108760 0.183177425 0.193666267 0.204376261 0.212096326 0.213965094 0.218365963 0.238739435 0.250598876 0.257036108 0.297400582 0.309600943 0.351702238 0.368070055 0.408516281 0.449286782 0.506590616 0.529239505 0.568412392 0.602068922 0.611804061 0.630851949 0.662390161 0.742367600 0.745279132 0.750346094 0.750534570 0.769766003 0.772933488 0.775651863 0.785128836 0.786433230 0.787086838 0.802884200 0.805529639 0.810189410 0.816017339 0.847363764 0.848792351 0.852003650 0.853704471 0.862649822 0.877812547 0.890230371 0.895010344 0.905163910 0.911803706 0.917943676 0.919722955 0.961729520 1.358789702 1.472824238</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="-3.94030594" y3="1.20996071" z3="3.59977271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.60453008" y3="1.90116844" z3="3.04640286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.73833438" y3="1.64987345" z3="4.59155956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.46632142" y3="0.25414905" z3="3.76202825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.63180759" y3="0.98765866" z3="2.84313162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.08850242" y3="1.95160812" z3="2.77849609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.85105902" y3="0.68801101" z3="1.79828435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.70855386" y3="-0.06604258" z3="3.46818275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.79284655" y3="-0.12470413" z3="2.84835461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.20653909" y3="-1.05065714" z3="3.41894546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.33322098" y3="0.18694638" z3="4.93246422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.42355252" y3="1.26183054" z3="5.18802108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.273651" y3="-0.07840655" z3="5.1057804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.18835362" y3="-0.6000196" z3="5.94998884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.45974993" y3="-1.25675288" z3="8.37933677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.38377353" y3="-1.70912326" z3="7.97562558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.75903853" y3="-0.6532707" z3="9.26565349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.53841113" y3="-2.38393113" z3="8.88258542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.051804" y3="-2.95475241" z3="9.6857708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.64274307" y3="-1.92851497" z3="9.35006242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.10614386" y3="-3.3497013" z3="7.77950034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.52738116" y3="-2.7851581" z3="7.02575899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.00634225" y3="-3.70549431" z3="7.24661913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.28989684" y3="-4.55350545" z3="8.25996591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.08941989" y3="-5.21612146" z3="7.39657371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.8946456" y3="-5.15192076" z3="8.96987477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04040361" y3="-4.18984693" z3="8.92078654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.65136758" y3="-3.55851112" z3="8.2497754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.88784111" y3="-3.62352189" z3="9.85600504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.62989793" y3="-5.09163386" z3="9.16847714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.14152539" y3="-1.29936329" z3="5.53632094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.87082488" y3="-0.39355642" z3="7.30116377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.93467263" y3="0.13401718" z3="7.5299271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.9978137" y3="1.32447762" z3="6.82840232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.95219395" y3="0.63359619" z3="5.96717546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.7964623" y3="2.06428995" z3="6.63164759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29736662" y3="0.73072873" z3="7.71233181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.64547487" y3="1.99817163" z3="7.04771246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.37489515" y3="2.59101319" z3="6.15704024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.72180967" y3="2.71947193" z3="7.88573334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.52209624" y3="0.99387508" z3="7.322298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.47279115" y3="0.24884791" z3="6.50235686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.73389055" y3="0.42791163" z3="8.24718638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.16990797" y3="1.67953852" z3="7.44793996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.78392209" y3="2.50960125" z3="6.63018991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.71090364" y3="1.6482193" z3="8.46667787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" 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:-3.9403,1.21,3.5998;-4.6045,1.9012,3.0464;-3.7383,1.6499,4.5916;-4.4663,.2541,3.762;-2.6318,.9877,2.8431;-2.0885,1.9516,2.7785;-2.8511,.688,1.7983;-1.7086,-.066,3.4682;-.7928,-.1247,2.8484;-2.2065,-1.0507,3.4189;-1.3332,.1869,4.9325;-1.4236,1.2618,5.188;-.2737,-.0784,5.1058;-2.1884,-.6,5.95;-2.4597,-1.2568,8.3793;-3.3838,-1.7091,7.9756;-2.759,-.6533,9.2657;-1.5384,-2.3839,8.8826;-2.0518,-2.9548,9.6858;-.6427,-1.9285,9.3501;-1.1061,-3.3497,7.7795;-.5274,-2.7852,7.0258;-2.0063,-3.7055,7.2466;-.2899,-4.5535,8.26;-.0894,-5.2161,7.3966;-.8946,-5.1519,8.9699;1.0404,-4.1898,8.9208;1.6514,-3.5585,8.2498;.8878,-3.6235,9.856;1.6299,-5.0916,9.1685;-3.1415,-1.2994,5.5363;-1.8708,-.3936,7.3012;-.9347,.134,7.5299;-6.9978,1.3245,6.8284;-6.9522,.6336,5.9672;-7.7965,2.0643,6.6316;-7.2974,.7307,7.7123;-5.6455,1.9982,7.0477;-5.3749,2.591,6.157;-5.7218,2.7195,7.8857;-4.5221,.9939,7.3223;-4.4728,.2488,6.5024;-4.7339,.4279,8.2472;-3.1699,1.6795,7.4479;-2.7839,2.5096,6.6302;-2.7109,1.6482,8.4667;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726021409854</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">0.004969457227 0.000678101619 0.025936027949 0.008512952927</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">-0.002710135 -0.000640893 0.000173070 0.000201571 0.000317368 0.000465054 0.000614275 0.001094773 0.001416368 0.001669904 0.001732104 0.002545453 0.003078978 0.003601935 0.004015390 0.004516676 0.005946604 0.006689142 0.007052818 0.007292983 0.009741680 0.012008845 0.014492761 0.016398933 0.017465073 0.019817040 0.022167324 0.024040379 0.026452423 0.027422437 0.032948988 0.033013335 0.034311727 0.034902785 0.037678253 0.041994396 0.043305953 0.045552533 0.045772124 0.049285915 0.050922530 0.051197603 0.052083763 0.052512964 0.053759257 0.054729623 0.057197942 0.058424596 0.065551041 0.068947269 0.070983108 0.072235939 0.073986312 0.075984707 0.077248905 0.078084353 0.079051383 0.082204361 0.084865673 0.090295708 0.091397771 0.094590402 0.099536653 0.107012136 0.107463366 0.109000147 0.112630149 0.113179236 0.116188325 0.129025243 0.131616646 0.136506964 0.137919895 0.144211856 0.146350911 0.151528080 0.158483703 0.168532668 0.171887253 0.174378102 0.177110341 0.183189954 0.193670147 0.204426710 0.212124487 0.213971195 0.218388111 0.238745912 0.250604000 0.257201561 0.297424159 0.309833231 0.351776096 0.368070191 0.408536776 0.449327744 0.506591359 0.529244503 0.568439408 0.602075032 0.611811666 0.630855621 0.662451466 0.742372570 0.745279895 0.750346134 0.750539742 0.769766256 0.772934562 0.775652563 0.785131147 0.786433208 0.787087124 0.802885239 0.805529602 0.810214618 0.816029065 0.847366437 0.848794203 0.852014599 0.853711867 0.862677111 0.877823410 0.890235854 0.895010190 0.905193466 0.911803866 0.917943911 0.919774103 0.962578817 1.359400326 1.474274094</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="-3.9410686" y3="1.21715979" z3="3.60991927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.60332248" y3="1.91369058" z3="3.06086534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.73441416" y3="1.65260767" z3="4.60268789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.47222806" y3="0.2637607" z3="3.76936523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.63563916" y3="0.99128279" z3="2.84905167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.08966054" y3="1.95368109" z3="2.7835656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.85913236" y3="0.69327873" z3="1.80461788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.71358012" y3="-0.06573168" z3="3.47040577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.80098538" y3="-0.1284806" z3="2.84642324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.21615997" y3="-1.04822391" z3="3.42433325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.33078272" y3="0.18611161" z3="4.9329323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.41950256" y3="1.26109349" z3="5.18958265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.27087828" y3="-0.07980673" z3="5.10211638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.18502082" y3="-0.59724181" z3="5.95381406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.45016096" y3="-1.24457954" z3="8.38707001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.37842277" y3="-1.69374424" z3="7.98906964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.74211413" y3="-0.63862186" z3="9.27417561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.53027164" y3="-2.3743785" z3="8.88545087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.04094398" y3="-2.94169195" z3="9.69263716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.62958728" y3="-1.92187288" z3="9.34600019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.10990632" y3="-3.34355085" z3="7.78064291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.53024681" y3="-2.7839371" z3="7.02379335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.01517579" y3="-3.69282111" z3="7.25176259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30044527" y3="-4.55299401" z3="8.25869988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.10861394" y3="-5.21807507" z3="7.39519076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.90660799" y3="-5.1461066" z3="8.9718862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.03545206" y3="-4.1987976" z3="8.9135419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.64898678" y3="-3.57383245" z3="8.23893357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.89128575" y3="-3.62945165" z3="9.84832328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.61852168" y3="-5.10497028" z3="9.16057338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.14864812" y3="-1.29123095" z3="5.54255875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.86297085" y3="-0.38565416" z3="7.30503811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.92898015" y3="0.14685399" z3="7.53061964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.99258609" y3="1.30843173" z3="6.81396216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.93887664" y3="0.61050319" z3="5.95928382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.79239924" y3="2.04338311" z3="6.60571156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29619578" y3="0.72128699" z3="7.7006022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.64384025" y3="1.9879419" z3="7.03583652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.36943656" y3="2.57407596" z3="6.14207891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.72673442" y3="2.7149546" z3="7.86769257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.52065728" y3="0.98813349" z3="7.32328575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.46962288" y3="0.23799003" z3="6.50945835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.73659948" y3="0.4290961" z3="8.25157869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.16950509" y3="1.67677363" z3="7.44966263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.78465091" y3="2.50808708" z3="6.63326552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.71163926" y3="1.64607354" z3="8.46982121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" 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:-3.9411,1.2172,3.6099;-4.6033,1.9137,3.0609;-3.7344,1.6526,4.6027;-4.4722,.2638,3.7694;-2.6356,.9913,2.8491;-2.0897,1.9537,2.7836;-2.8591,.6933,1.8046;-1.7136,-.0657,3.4704;-.801,-.1285,2.8464;-2.2162,-1.0482,3.4243;-1.3308,.1861,4.9329;-1.4195,1.2611,5.1896;-.2709,-.0798,5.1021;-2.185,-.5972,5.9538;-2.4502,-1.2446,8.3871;-3.3784,-1.6937,7.9891;-2.7421,-.6386,9.2742;-1.5303,-2.3744,8.8855;-2.0409,-2.9417,9.6926;-.6296,-1.9219,9.346;-1.1099,-3.3436,7.7806;-.5302,-2.7839,7.0238;-2.0152,-3.6928,7.2518;-.3004,-4.553,8.2587;-.1086,-5.2181,7.3952;-.9066,-5.1461,8.9719;1.0355,-4.1988,8.9135;1.649,-3.5738,8.2389;.8913,-3.6295,9.8483;1.6185,-5.105,9.1606;-3.1486,-1.2912,5.5426;-1.863,-.3857,7.305;-.929,.1469,7.5306;-6.9926,1.3084,6.814;-6.9389,.6105,5.9593;-7.7924,2.0434,6.6057;-7.2962,.7213,7.7006;-5.6438,1.9879,7.0358;-5.3694,2.5741,6.1421;-5.7267,2.715,7.8677;-4.5207,.9881,7.3233;-4.4696,.238,6.5095;-4.7366,.4291,8.2516;-3.1695,1.6768,7.4497;-2.7847,2.5081,6.6333;-2.7116,1.6461,8.4698;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726073895210</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">0.004067493193 0.000568356614 0.026932041176 0.008511379154</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">-0.002690233 -0.000417804 0.000183583 0.000203257 0.000325986 0.000465405 0.000624719 0.001099519 0.001419849 0.001672936 0.001733442 0.002545417 0.003079299 0.003601904 0.004017112 0.004517368 0.005949065 0.006700925 0.007060767 0.007299338 0.009744418 0.012279622 0.014494096 0.016529118 0.017517503 0.019841011 0.022171720 0.024045184 0.026453585 0.027432102 0.032949062 0.033017443 0.034323720 0.034948781 0.037683316 0.042083621 0.043507204 0.045557341 0.045838458 0.049285266 0.050925819 0.051197946 0.052091202 0.052514596 0.053770972 0.054728771 0.057218278 0.058424193 0.065584099 0.068968581 0.070986572 0.072237166 0.073985755 0.075989409 0.077259936 0.078091946 0.079070050 0.082203854 0.084898344 0.090299418 0.091414206 0.094590533 0.099551251 0.107022907 0.107465923 0.109018923 0.112634799 0.113179195 0.116192548 0.129047352 0.131622938 0.136507213 0.137923679 0.144212221 0.146362396 0.151541127 0.158485322 0.168536871 0.171888385 0.174390007 0.177110421 0.183205292 0.193671859 0.204482214 0.212132457 0.213973546 0.218421136 0.238768348 0.250599271 0.257293018 0.297474918 0.310074232 0.351824955 0.368083665 0.408557897 0.449355808 0.506592772 0.529247081 0.568459897 0.602076777 0.611857708 0.630861788 0.662496391 0.742378867 0.745317081 0.750346410 0.750548516 0.769766803 0.772934347 0.775654171 0.785131008 0.786433870 0.787087359 0.802885571 0.805529585 0.810213868 0.816037423 0.847368170 0.848796173 0.852025077 0.853724985 0.862704245 0.877828029 0.890240723 0.895010404 0.905216996 0.911803879 0.917943493 0.919818680 0.963137325 1.360160240 1.475557140</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="-3.94278378" y3="1.22350072" z3="3.61734861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.60324761" y3="1.92450594" z3="3.07187892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.73193591" y3="1.65559962" z3="4.61056374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.47814776" y3="0.27209923" z3="3.77544718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64005832" y3="0.99419052" z3="2.85321045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.09190315" y3="1.95525675" z3="2.78611242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.86685983" y3="0.69634156" z3="1.80948778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.71943246" y3="-0.06454678" z3="3.47333494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.80938286" y3="-0.13179309" z3="2.84621372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.22525188" y3="-1.04558587" z3="3.43188302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.33089691" y3="0.18967565" z3="4.93395223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.4165676" y3="1.2650558" z3="5.18914824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.27061235" y3="-0.07816511" z3="5.09868078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.17944388" y3="-0.59419484" z3="5.95962387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.43979732" y3="-1.23516671" z3="8.39486611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.37150279" y3="-1.68234475" z3="8.00318185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.72445053" y3="-0.62685319" z3="9.28261599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.52122732" y3="-2.36785688" z3="8.88925952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.02832284" y3="-2.93182416" z3="9.7010347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.61545034" y3="-1.91845047" z3="9.3427205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.11316431" y3="-3.34017223" z3="7.78264836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.53321372" y3="-2.78471176" z3="7.02310725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.02327038" y3="-3.68269267" z3="7.25802283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.3104923" y3="-4.5552733" z3="8.25703497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.12779646" y3="-5.22204692" z3="7.3928799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.91777806" y3="-5.14341661" z3="8.97334865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.03084719" y3="-4.21036885" z3="8.90544237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.64599938" y3="-3.59100427" z3="8.22714897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.89486404" y3="-3.63845208" z3="9.83985338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.60813713" y3="-5.12048675" z3="9.15140942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.13328705" y3="-1.29855685" z3="5.55322269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.85668234" y3="-0.3786898" z3="7.30852129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.9234603" y3="0.15658416" z3="7.53076588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.9901534" y3="1.29321296" z3="6.7982801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.92746628" y3="0.58870526" z3="5.94969053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.79160277" y3="2.02299658" z3="6.57877952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29692245" y3="0.71202634" z3="7.6878414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.64598961" y3="1.98084117" z3="7.02340336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.3690453" y3="2.56133106" z3="6.12688128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.73746676" y3="2.71452076" z3="7.84890924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51944407" y3="0.98873367" z3="7.32657866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.45938857" y3="0.2292102" z3="6.51997451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.73696761" y3="0.43734636" z3="8.25929568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17116203" y3="1.68287974" z3="7.45410402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.78814854" y3="2.51542974" z3="6.63762826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.7136388" y3="1.65306638" z3="8.47255112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" 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:-3.9428,1.2235,3.6173;-4.6032,1.9245,3.0719;-3.7319,1.6556,4.6106;-4.4781,.2721,3.7754;-2.6401,.9942,2.8532;-2.0919,1.9553,2.7861;-2.8669,.6963,1.8095;-1.7194,-.0645,3.4733;-.8094,-.1318,2.8462;-2.2253,-1.0456,3.4319;-1.3309,.1897,4.934;-1.4166,1.2651,5.1891;-.2706,-.0782,5.0987;-2.1794,-.5942,5.9596;-2.4398,-1.2352,8.3949;-3.3715,-1.6823,8.0032;-2.7245,-.6269,9.2826;-1.5212,-2.3679,8.8893;-2.0283,-2.9318,9.701;-.6155,-1.9185,9.3427;-1.1132,-3.3402,7.7826;-.5332,-2.7847,7.0231;-2.0233,-3.6827,7.258;-.3105,-4.5553,8.257;-.1278,-5.222,7.3929;-.9178,-5.1434,8.9733;1.0308,-4.2104,8.9054;1.646,-3.591,8.2271;.8949,-3.6385,9.8399;1.6081,-5.1205,9.1514;-3.1333,-1.2986,5.5532;-1.8567,-.3787,7.3085;-.9235,.1566,7.5308;-6.9902,1.2932,6.7983;-6.9275,.5887,5.9497;-7.7916,2.023,6.5788;-7.2969,.712,7.6878;-5.646,1.9808,7.0234;-5.369,2.5613,6.1269;-5.7375,2.7145,7.8489;-4.5194,.9887,7.3266;-4.4594,.2292,6.52;-4.737,.4373,8.2593;-3.1712,1.6829,7.4541;-2.7881,2.5154,6.6376;-2.7136,1.6531,8.4726;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726113883968</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">0.003512204616 0.000475361662 0.026805442492 0.008513949276</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">-0.002801526 -0.000241410 0.000193727 0.000221241 0.000347896 0.000476336 0.000638723 0.001099596 0.001425692 0.001675501 0.001733484 0.002548743 0.003094848 0.003608807 0.004029052 0.004517527 0.005950469 0.006703841 0.007067487 0.007300243 0.009747971 0.012401419 0.014495818 0.016630037 0.017561672 0.019861865 0.022173859 0.024048392 0.026453564 0.027447642 0.032949165 0.033027832 0.034330469 0.034977184 0.037687624 0.042137025 0.043635167 0.045558984 0.045890371 0.049285338 0.050928775 0.051198007 0.052096975 0.052514640 0.053777980 0.054728378 0.057229299 0.058424369 0.065631942 0.068978624 0.070990651 0.072238209 0.073985468 0.075991725 0.077266247 0.078096903 0.079081100 0.082206074 0.084919184 0.090299879 0.091425483 0.094591119 0.099556962 0.107026998 0.107469784 0.109025964 0.112638061 0.113179257 0.116192835 0.129056158 0.131624486 0.136507346 0.137923643 0.144214285 0.146372112 0.151546738 0.158484109 0.168541607 0.171889322 0.174396096 0.177111685 0.183214397 0.193672197 0.204543400 0.212144783 0.213973456 0.218432961 0.238770441 0.250595505 0.257332487 0.297511072 0.310274972 0.351842921 0.368097100 0.408569970 0.449363321 0.506594950 0.529264826 0.568465658 0.602077810 0.611987315 0.630864659 0.662522585 0.742379758 0.745384154 0.750346062 0.750558707 0.769766893 0.772934230 0.775654361 0.785131131 0.786441057 0.787088770 0.802885831 0.805529576 0.810216775 0.816043386 0.847371074 0.848796528 0.852026935 0.853728460 0.862716022 0.877833916 0.890242093 0.895012206 0.905224851 0.911804060 0.917955114 0.919838536 0.963426250 1.360634540 1.476495634</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="-3.94233322" y3="1.22468046" z3="3.62691432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.6042322" y3="1.9254891" z3="3.08293538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.72748348" y3="1.6579187" z3="4.61882009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.47802631" y3="0.27375747" z3="3.78827559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64236599" y3="0.99348813" z3="2.85860642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.09352551" y3="1.95399758" z3="2.78888846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.87262269" y3="0.69482439" z3="1.81583963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.72095199" y3="-0.06548247" z3="3.47729199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.81306383" y3="-0.13515808" z3="2.84740843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.22844174" y3="-1.04575445" z3="3.43923262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.32761391" y3="0.19006704" z3="4.93636217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.41262658" y3="1.26570158" z3="5.19112758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.26709229" y3="-0.07761946" z3="5.09877763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.17468274" y3="-0.59071322" z3="5.96528631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.43052356" y3="-1.22126404" z3="8.40388208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.36614466" y3="-1.66655138" z3="8.01911786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.7075974" y3="-0.61154058" z3="9.29305618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.51168329" y3="-2.35642554" z3="8.89172643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.01469859" y3="-2.9175452" z3="9.70814205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.60028445" y3="-1.91015609" z3="9.33724196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.11696612" y3="-3.33164287" z3="7.78254163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.53581018" y3="-2.781107" z3="7.02024237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.03253539" y3="-3.6659869" z3="7.26200535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.32258466" y3="-4.55401128" z3="8.25250035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.15027103" y3="-5.22217364" z3="7.38721552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.93154581" y3="-5.13695606" z3="8.97166232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.02518518" y3="-4.22143988" z3="8.89421172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.64327319" y3="-3.60891944" z3="8.21231134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.89911665" y3="-3.64711294" z3="9.82863575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59477297" y3="-5.13695598" z3="9.13845688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.13229019" y3="-1.29584254" z3="5.56182491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.85244617" y3="-0.36645185" z3="7.3135874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.92159709" y3="0.1740741" z3="7.53306009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.98657338" y3="1.27957247" z3="6.78394664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.91358509" y3="0.56920937" z3="5.94045382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.789286" y3="2.00483305" z3="6.55197407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29920825" y3="0.70299422" z3="7.67445702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.64639169" y3="1.97283286" z3="7.01640957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.36534749" y3="2.55163394" z3="6.12042287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.74541287" y3="2.70756115" z3="7.83924067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51974547" y3="0.98469839" z3="7.32720171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.45856062" y3="0.22461334" z3="6.52388459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.74100774" y3="0.43656057" z3="8.26037845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17233097" y3="1.68078899" z3="7.45546519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.79053022" y3="2.51457954" z3="6.63975333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.71629595" y3="1.65339068" z3="8.47711152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" 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:-3.9423,1.2247,3.6269;-4.6042,1.9255,3.0829;-3.7275,1.6579,4.6188;-4.478,.2738,3.7883;-2.6424,.9935,2.8586;-2.0935,1.954,2.7889;-2.8726,.6948,1.8158;-1.721,-.0655,3.4773;-.8131,-.1352,2.8474;-2.2284,-1.0458,3.4392;-1.3276,.1901,4.9364;-1.4126,1.2657,5.1911;-.2671,-.0776,5.0988;-2.1747,-.5907,5.9653;-2.4305,-1.2213,8.4039;-3.3661,-1.6666,8.0191;-2.7076,-.6115,9.2931;-1.5117,-2.3564,8.8917;-2.0147,-2.9175,9.7081;-.6003,-1.9102,9.3372;-1.117,-3.3316,7.7825;-.5358,-2.7811,7.0202;-2.0325,-3.666,7.262;-.3226,-4.554,8.2525;-.1503,-5.2222,7.3872;-.9315,-5.137,8.9717;1.0252,-4.2214,8.8942;1.6433,-3.6089,8.2123;.8991,-3.6471,9.8286;1.5948,-5.137,9.1385;-3.1323,-1.2958,5.5618;-1.8524,-.3665,7.3136;-.9216,.1741,7.5331;-6.9866,1.2796,6.7839;-6.9136,.5692,5.9405;-7.7893,2.0048,6.552;-7.2992,.703,7.6745;-5.6464,1.9728,7.0164;-5.3653,2.5516,6.1204;-5.7454,2.7076,7.8392;-4.5197,.9847,7.3272;-4.4586,.2246,6.5239;-4.741,.4366,8.2604;-3.1723,1.6808,7.4555;-2.7905,2.5146,6.6398;-2.7163,1.6534,8.4771;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726146116423</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">0.002234116662 0.000390852207 0.022278078998 0.008512174448</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">-0.002806355 -0.000198274 0.000194097 0.000237461 0.000382422 0.000479273 0.000643819 0.001099735 0.001425787 0.001676406 0.001737395 0.002555589 0.003144311 0.003671412 0.004037569 0.004521432 0.005951422 0.006706067 0.007077281 0.007300228 0.009765417 0.012415612 0.014496944 0.016699665 0.017623469 0.019880003 0.022172775 0.024048575 0.026454925 0.027481862 0.032949969 0.033054915 0.034335348 0.034989144 0.037696414 0.042154480 0.043699259 0.045558902 0.045914824 0.049291595 0.050925769 0.051197917 0.052100203 0.052515477 0.053782183 0.054730644 0.057234331 0.058425235 0.065686790 0.068992107 0.070991320 0.072239033 0.073985275 0.075994644 0.077270946 0.078113380 0.079082194 0.082209561 0.084934364 0.090299943 0.091427181 0.094591769 0.099559427 0.107028571 0.107472263 0.109031118 0.112637462 0.113179214 0.116192730 0.129061392 0.131624425 0.136508161 0.137923980 0.144213447 0.146373144 0.151546288 0.158487738 0.168542473 0.171889135 0.174395700 0.177124072 0.183228495 0.193672779 0.204630818 0.212141382 0.213973948 0.218452584 0.238777918 0.250595349 0.257337771 0.297559825 0.310354229 0.351843373 0.368148216 0.408585522 0.449366253 0.506598035 0.529390427 0.568467336 0.602077939 0.612148341 0.630866962 0.662534188 0.742380295 0.745572875 0.750345797 0.750582799 0.769767295 0.772935653 0.775655696 0.785132346 0.786466890 0.787111148 0.802886134 0.805529542 0.810218708 0.816045640 0.847375567 0.848796696 0.852027877 0.853745403 0.862728790 0.877855943 0.890242309 0.895012582 0.905226060 0.911804209 0.917954748 0.919844160 0.963476035 1.361001094 1.476927958</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="-3.94283621" y3="1.22122546" z3="3.63462895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.60607678" y3="1.92203436" z3="3.09234911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.72577414" y3="1.65453406" z3="4.62591073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.47830776" y3="0.2705056" z3="3.7965416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64451577" y3="0.99038292" z3="2.86374596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.09712433" y3="1.95146146" z3="2.79123927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.87654521" y3="0.68955311" z3="1.82206687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.72054886" y3="-0.0660842" z3="3.48267924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.81357291" y3="-0.13549044" z3="2.85160511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.22621482" y3="-1.04736475" z3="3.44744772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.32557819" y3="0.19299036" z3="4.94058694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.40997734" y3="1.26899465" z3="5.1937315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.26484151" y3="-0.07507083" z3="5.10189408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.16927356" y3="-0.58711829" z3="5.97250097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.42296027" y3="-1.20846979" z3="8.41377972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.36179937" y3="-1.65235878" z3="8.0354003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.69276183" y3="-0.59846419" z3="9.30475575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.50283979" y3="-2.34585986" z3="8.89376643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.00014825" y3="-2.90590265" z3="9.71429808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.58654158" y3="-1.90210858" z3="9.33154925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.12072101" y3="-3.32181516" z3="7.78081332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.53811418" y3="-2.77484133" z3="7.0172219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.04097819" y3="-3.64706501" z3="7.26312519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.33490301" y3="-4.55171209" z3="8.24513665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.17254911" y3="-5.22006683" z3="7.37814059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.9458432" y3="-5.13015484" z3="8.96619564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.01848854" y3="-4.23205618" z3="8.88129757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.63935659" y3="-3.62509311" z3="8.19705331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.90159456" y3="-3.65700448" z3="9.81639486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58050505" y3="-5.15294337" z3="9.12283691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.11701013" y3="-1.3038832" z3="5.57262077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.85122979" y3="-0.35268406" z3="7.32069257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.92136501" y3="0.19059417" z3="7.53716162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.98453232" y3="1.26934729" z3="6.77000104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.90888235" y3="0.5642839" z3="5.92519967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.78605682" y3="1.99340317" z3="6.54002224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29922634" y3="0.6891538" z3="7.65681726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.64682641" y3="1.96487175" z3="7.0071449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.36198812" y3="2.54078633" z3="6.1099572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75188759" y3="2.70383523" z3="7.82646094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51942361" y3="0.98024604" z3="7.3305299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.45408871" y3="0.20960913" z3="6.53436785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.74116658" y3="0.44066864" z3="8.26998657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17242015" y3="1.67958837" z3="7.45772986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.79303605" y3="2.51350449" z3="6.63981658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.72342637" y3="1.66249393" z3="8.48068574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" 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:-3.9428,1.2212,3.6346;-4.6061,1.922,3.0923;-3.7258,1.6545,4.6259;-4.4783,.2705,3.7965;-2.6445,.9904,2.8637;-2.0971,1.9515,2.7912;-2.8765,.6896,1.8221;-1.7205,-.0661,3.4827;-.8136,-.1355,2.8516;-2.2262,-1.0474,3.4474;-1.3256,.193,4.9406;-1.41,1.269,5.1937;-.2648,-.0751,5.1019;-2.1693,-.5871,5.9725;-2.423,-1.2085,8.4138;-3.3618,-1.6524,8.0354;-2.6928,-.5985,9.3048;-1.5028,-2.3459,8.8938;-2.0001,-2.9059,9.7143;-.5865,-1.9021,9.3315;-1.1207,-3.3218,7.7808;-.5381,-2.7748,7.0172;-2.041,-3.6471,7.2631;-.3349,-4.5517,8.2451;-.1725,-5.2201,7.3781;-.9458,-5.1302,8.9662;1.0185,-4.2321,8.8813;1.6394,-3.6251,8.1971;.9016,-3.657,9.8164;1.5805,-5.1529,9.1228;-3.117,-1.3039,5.5726;-1.8512,-.3527,7.3207;-.9214,.1906,7.5372;-6.9845,1.2693,6.77;-6.9089,.5643,5.9252;-7.7861,1.9934,6.54;-7.2992,.6892,7.6568;-5.6468,1.9649,7.0071;-5.362,2.5408,6.11;-5.7519,2.7038,7.8265;-4.5194,.9802,7.3305;-4.4541,.2096,6.5344;-4.7412,.4407,8.27;-3.1724,1.6796,7.4577;-2.793,2.5135,6.6398;-2.7234,1.6625,8.4807;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726164536726</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">0.002222620748 0.000435604720 0.037316110188 0.008510572914</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">-0.002818125 -0.000769114 0.000193675 0.000255603 0.000399657 0.000478071 0.000643445 0.001101798 0.001427328 0.001676491 0.001760058 0.002568342 0.003262509 0.003971363 0.004201568 0.004622865 0.005952414 0.006708107 0.007086114 0.007335186 0.009783250 0.012416805 0.014502621 0.016756577 0.017677794 0.019911646 0.022172229 0.024049071 0.026455699 0.027529622 0.032949884 0.033085459 0.034335797 0.034994754 0.037699347 0.042158541 0.043736134 0.045559519 0.045930218 0.049296498 0.050935478 0.051198059 0.052100780 0.052515172 0.053782923 0.054730892 0.057235760 0.058426753 0.065743346 0.068993474 0.070992480 0.072240500 0.073984799 0.075998254 0.077279066 0.078128221 0.079081410 0.082233546 0.084937301 0.090300051 0.091429252 0.094592266 0.099559692 0.107028384 0.107473045 0.109032463 0.112645291 0.113179613 0.116192949 0.129063313 0.131630262 0.136508090 0.137923438 0.144223840 0.146377365 0.151545545 0.158509578 0.168544575 0.171889238 0.174400232 0.177172874 0.183232417 0.193675128 0.204714523 0.212146948 0.213974397 0.218567587 0.238777375 0.250600965 0.257339665 0.297573150 0.310364929 0.351845825 0.368425098 0.408601195 0.449366497 0.506613057 0.529813595 0.568467459 0.602078544 0.612244016 0.630868506 0.662539280 0.742380078 0.745723267 0.750346162 0.750597843 0.769769022 0.773046353 0.775657342 0.785135173 0.786541064 0.787164442 0.802886152 0.805529594 0.810248148 0.816048897 0.847378212 0.848798182 0.852031408 0.853796942 0.862731544 0.877886524 0.890242308 0.895012878 0.905227275 0.911804189 0.917955541 0.919843628 0.963501248 1.361090519 1.477193481</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="-3.9431755" y3="1.21460701" z3="3.64003771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.60992712" y3="1.91106884" z3="3.09654374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.72522189" y3="1.65242073" z3="4.62915455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.47476256" y3="0.26238467" z3="3.80738401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.6455846" y3="0.98515895" z3="2.86758074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.10079646" y3="1.94748204" z3="2.79164085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.87832601" y3="0.68080275" z3="1.82708315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.71811792" y3="-0.06727432" z3="3.4882254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.81142194" y3="-0.13571969" z3="2.856615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.22115175" y3="-1.05006934" z3="3.45560726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.32276001" y3="0.19604431" z3="4.94526702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.40986608" y3="1.27235801" z3="5.19631336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.26131723" y3="-0.06876934" z3="5.10674635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.16416559" y3="-0.58312973" z3="5.97947148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.4154978" y3="-1.19689512" z3="8.42287663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.35741019" y3="-1.63904104" z3="8.05029056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.67878646" y3="-0.5863822" z3="9.31539275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.4953555" y3="-2.33717244" z3="8.89589264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.98913829" y3="-2.89680291" z3="9.71881641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.57488824" y3="-1.89686872" z3="9.3282734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.12398838" y3="-3.31268755" z3="7.77885915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.53911294" y3="-2.76816216" z3="7.01533296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.04821141" y3="-3.62815835" z3="7.26240686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.34665092" y3="-4.55016719" z3="8.23692716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.19326816" y3="-5.21757929" z3="7.36765277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.95942666" y3="-5.12534066" z3="8.95897438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.01174293" y3="-4.24297429" z3="8.86841161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.63508461" y3="-3.6405086" z3="8.18247528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.90320571" y3="-3.66801808" z3="9.80456181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.5668735" y3="-5.16882173" z3="9.10679854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.11122176" y3="-1.30367122" z3="5.58186546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.84823361" y3="-0.3413578" z3="7.32705974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.92012671" y3="0.2055771" z3="7.54189822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.98153136" y3="1.25887553" z3="6.760361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.88896034" y3="0.53462274" z3="5.92585878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.78687075" y3="1.97740997" z3="6.50270613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3043895" y3="0.69167157" z3="7.65493394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.6484606" y3="1.96218138" z3="7.00675186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.36077111" y3="2.53981641" z3="6.11233661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7604592" y3="2.69866022" z3="7.8260886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51949004" y3="0.98138597" z3="7.33130911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.45328675" y3="0.21588707" z3="6.53465576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.74299575" y3="0.43982418" z3="8.26710765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17375945" y3="1.68231933" z3="7.45906947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.7956354" y3="2.51641777" z3="6.64025765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.72635362" y3="1.66905144" z3="8.48401473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" 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:-3.9432,1.2146,3.64;-4.6099,1.9111,3.0965;-3.7252,1.6524,4.6292;-4.4748,.2624,3.8074;-2.6456,.9852,2.8676;-2.1008,1.9475,2.7916;-2.8783,.6808,1.8271;-1.7181,-.0673,3.4882;-.8114,-.1357,2.8566;-2.2212,-1.0501,3.4556;-1.3228,.196,4.9453;-1.4099,1.2724,5.1963;-.2613,-.0688,5.1067;-2.1642,-.5831,5.9795;-2.4155,-1.1969,8.4229;-3.3574,-1.639,8.0503;-2.6788,-.5864,9.3154;-1.4954,-2.3372,8.8959;-1.9891,-2.8968,9.7188;-.5749,-1.8969,9.3283;-1.124,-3.3127,7.7789;-.5391,-2.7682,7.0153;-2.0482,-3.6282,7.2624;-.3467,-4.5502,8.2369;-.1933,-5.2176,7.3677;-.9594,-5.1253,8.959;1.0117,-4.243,8.8684;1.6351,-3.6405,8.1825;.9032,-3.668,9.8046;1.5669,-5.1688,9.1068;-3.1112,-1.3037,5.5819;-1.8482,-.3414,7.3271;-.9201,.2056,7.5419;-6.9815,1.2589,6.7604;-6.889,.5346,5.9259;-7.7869,1.9774,6.5027;-7.3044,.6917,7.6549;-5.6485,1.9622,7.0068;-5.3608,2.5398,6.1123;-5.7605,2.6987,7.8261;-4.5195,.9814,7.3313;-4.4533,.2159,6.5347;-4.743,.4398,8.2671;-3.1738,1.6823,7.4591;-2.7956,2.5164,6.6403;-2.7264,1.6691,8.484;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726162222390</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">0.004362846972 0.000738742887 0.022555539032 0.008511928338</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">-0.002870726 -0.001968097 0.000194615 0.000255040 0.000397971 0.000512900 0.000763253 0.001104922 0.001454578 0.001678941 0.001798797 0.002623586 0.003351668 0.004012423 0.004405418 0.005771631 0.005990875 0.006709779 0.007099461 0.007542033 0.009841492 0.012509666 0.014529461 0.016828294 0.017778039 0.020003165 0.022191264 0.024083839 0.026456054 0.027577873 0.032949898 0.033107542 0.034336336 0.034995074 0.037700993 0.042158292 0.043758971 0.045559413 0.045936122 0.049302328 0.051056991 0.051208180 0.052100774 0.052515186 0.053782650 0.054733486 0.057235520 0.058427067 0.065761659 0.068993321 0.070992294 0.072240671 0.073987231 0.076011384 0.077295633 0.078155481 0.079081200 0.082300365 0.084941146 0.090300089 0.091433803 0.094593598 0.099560799 0.107029103 0.107473968 0.109034834 0.112737160 0.113180604 0.116193521 0.129066403 0.131650678 0.136508380 0.137922991 0.144319899 0.146431956 0.151544899 0.158589552 0.168546076 0.171889488 0.174424159 0.177320982 0.183250417 0.193687395 0.204782093 0.212172235 0.213988055 0.219112778 0.238798884 0.250717504 0.257347081 0.297577313 0.310414032 0.351866643 0.369663266 0.408665072 0.449366725 0.506668174 0.531400888 0.568467557 0.602078937 0.612243176 0.630868679 0.662542690 0.742379775 0.745852625 0.750345980 0.750625376 0.769774775 0.773598972 0.775678335 0.785143303 0.786684219 0.787397506 0.802886996 0.805531407 0.810473619 0.816062089 0.847380026 0.848800482 0.852041499 0.854089646 0.862732647 0.877931418 0.890242234 0.895012908 0.905227642 0.911804751 0.917972637 0.919843817 0.963505493 1.361096646 1.477289975</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="-3.94294602" y3="1.20739291" z3="3.6449454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.61285297" y3="1.89972604" z3="3.0999744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.72458307" y3="1.64946151" z3="4.6322375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.47178702" y3="0.25429549" z3="3.81590456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64588304" y3="0.97901282" z3="2.87112332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.10380133" y3="1.94258115" z3="2.79147756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.87920658" y3="0.67068606" z3="1.83187673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.71469849" y3="-0.06897944" z3="3.49377431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.80789766" y3="-0.13610608" z3="2.86207634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.21440022" y3="-1.05363619" z3="3.46357518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.31993455" y3="0.19917589" z3="4.95011918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.40963788" y3="1.27568085" z3="5.19954856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.25788658" y3="-0.06314714" z3="5.11255819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.1584844" y3="-0.57945292" z3="5.98639626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.40992145" y3="-1.18251827" z3="8.43205215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.35503617" y3="-1.62307716" z3="8.06546811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.66610428" y3="-0.5728174" z3="9.32704645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.48877994" y3="-2.32561864" z3="8.89666595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.97941626" y3="-2.88517557" z3="9.7217391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56425944" y3="-1.88875924" z3="9.32417982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.1273272" y3="-3.30116145" z3="7.77593326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.5395456" y3="-2.75972452" z3="7.01222658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.05515826" y3="-3.60757338" z3="7.26035966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.35882062" y3="-4.54612956" z3="8.22914163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.21411733" y3="-5.21333388" z3="7.35806249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.97415327" y3="-5.11752096" z3="8.95218697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.00451715" y3="-4.25201907" z3="8.85657828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.63129665" y3="-3.65446548" z3="8.16932139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.90436932" y3="-3.6772472" z3="9.79391737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.55198223" y3="-5.18334646" z3="9.0918648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.09675217" y3="-1.31139183" z3="5.59190533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.849889" y3="-0.32430018" z3="7.33435542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.9229283" y3="0.22554633" z3="7.54687442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.97980449" y3="1.25080753" z3="6.75140714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.89384269" y3="0.54947803" z3="5.90821967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.77984146" y3="1.97053956" z3="6.51539263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30262864" y3="0.66911603" z3="7.63294808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.64816641" y3="1.95328645" z3="7.00232446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.35891952" y3="2.53466186" z3="6.11058447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76494318" y3="2.6880603" z3="7.82329277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51827504" y3="0.97445415" z3="7.3301341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.45105491" y3="0.20424415" z3="6.53556761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.74170912" y3="0.43591321" z3="8.26926713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17213599" y3="1.67726397" z3="7.45797305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.79565035" y3="2.51184743" z3="6.637819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.73295327" y3="1.67472653" z3="8.48749145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" 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:-3.9429,1.2074,3.6449;-4.6129,1.8997,3.1;-3.7246,1.6495,4.6322;-4.4718,.2543,3.8159;-2.6459,.979,2.8711;-2.1038,1.9426,2.7915;-2.8792,.6707,1.8319;-1.7147,-.069,3.4938;-.8079,-.1361,2.8621;-2.2144,-1.0536,3.4636;-1.3199,.1992,4.9501;-1.4096,1.2757,5.1995;-.2579,-.0631,5.1126;-2.1585,-.5795,5.9864;-2.4099,-1.1825,8.4321;-3.355,-1.6231,8.0655;-2.6661,-.5728,9.327;-1.4888,-2.3256,8.8967;-1.9794,-2.8852,9.7217;-.5643,-1.8888,9.3242;-1.1273,-3.3012,7.7759;-.5395,-2.7597,7.0122;-2.0552,-3.6076,7.2604;-.3588,-4.5461,8.2291;-.2141,-5.2133,7.3581;-.9742,-5.1175,8.9522;1.0045,-4.252,8.8566;1.6313,-3.6545,8.1693;.9044,-3.6772,9.7939;1.552,-5.1833,9.0919;-3.0968,-1.3114,5.5919;-1.8499,-.3243,7.3344;-.9229,.2255,7.5469;-6.9798,1.2508,6.7514;-6.8938,.5495,5.9082;-7.7798,1.9705,6.5154;-7.3026,.6691,7.6329;-5.6482,1.9533,7.0023;-5.3589,2.5347,6.1106;-5.7649,2.6881,7.8233;-4.5183,.9745,7.3301;-4.4511,.2042,6.5356;-4.7417,.4359,8.2693;-3.1721,1.6773,7.458;-2.7957,2.5118,6.6378;-2.733,1.6747,8.4875;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726174582720</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">0.004172974776 0.000821552454 0.026103987296 0.008510277627</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">-0.003419993 -0.001050899 0.000194553 0.000266172 0.000431553 0.000513814 0.000805896 0.001105139 0.001476997 0.001691851 0.001844414 0.002675211 0.003383930 0.004016779 0.004407571 0.005909999 0.006179019 0.006709526 0.007096273 0.007827507 0.009884799 0.012683679 0.014565664 0.016873108 0.017857948 0.020118489 0.022240815 0.024156714 0.026458119 0.027590173 0.032949925 0.033104735 0.034336751 0.034995065 0.037700430 0.042159313 0.043768419 0.045559736 0.045938748 0.049304310 0.051174723 0.051388466 0.052100766 0.052519118 0.053783929 0.054733705 0.057236467 0.058427591 0.065779974 0.069003318 0.070992325 0.072242398 0.073998690 0.076034271 0.077322629 0.078173871 0.079084505 0.082375394 0.084941096 0.090300934 0.091436509 0.094594355 0.099560934 0.107031201 0.107481692 0.109035147 0.113000064 0.113193546 0.116193515 0.129066924 0.131654095 0.136508305 0.137922757 0.144475605 0.146563744 0.151545754 0.158645012 0.168549352 0.171889467 0.174437775 0.177445741 0.183251176 0.193700643 0.204779903 0.212258532 0.214027730 0.219901141 0.238868625 0.251309190 0.257370903 0.297579304 0.310586519 0.351886727 0.371462837 0.408736266 0.449368488 0.506736574 0.533349378 0.568468368 0.602081989 0.612497040 0.630868571 0.662543277 0.742379440 0.745854697 0.750346226 0.750630282 0.769779990 0.774707635 0.775846492 0.785151811 0.786776145 0.787713569 0.802887545 0.805536391 0.811206706 0.816106925 0.847380053 0.848804706 0.852059054 0.854638403 0.862732710 0.877933816 0.890242190 0.895013550 0.905228454 0.911805118 0.917999371 0.919861534 0.963513814 1.361186850 1.477309496</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="-3.9456063" y3="1.1973676" z3="3.6473428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.61915472" y3="1.8845812" z3="3.10042396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.72914131" y3="1.64378645" z3="4.63298843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.46907734" y3="0.24219437" z3="3.82201462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64778432" y3="0.97310727" z3="2.87378233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.11105548" y3="1.93930241" z3="2.78999706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.88006136" y3="0.6595731" z3="1.83592273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.71033286" y3="-0.06735337" z3="3.4998329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.80317036" y3="-0.13084769" z3="2.86846065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.20413175" y3="-1.05499098" z3="3.47277816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.31717626" y3="0.20762525" z3="4.95527081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.41326992" y3="1.28457808" z3="5.20055131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.25360656" y3="-0.04772457" z3="5.11854966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.15234458" y3="-0.57224082" z3="5.99339135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.40012545" y3="-1.17483341" z3="8.44007485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.34861388" y3="-1.61126767" z3="8.07774835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.64966753" y3="-0.56415197" z3="9.33613473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.4822529" y3="-2.3226101" z3="8.8992473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.97103527" y3="-2.88187402" z3="9.72528634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.55425048" y3="-1.89025671" z3="9.32329501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.13043935" y3="-3.29654661" z3="7.77438371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54120327" y3="-2.75638295" z3="7.01118523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.06132208" y3="-3.59467812" z3="7.26012378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.36953598" y3="-4.54798322" z3="8.22115996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.23215816" y3="-5.21313054" z3="7.34765524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.98666623" y3="-5.11711136" z3="8.94421947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.99711699" y3="-4.264982" z3="8.84546024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.62586007" y3="-3.67046614" z3="8.15764884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.90323162" y3="-3.69138327" z3="9.7838915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.53861775" y3="-5.20034101" z3="9.07766988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.09217625" y3="-1.30374549" z3="5.59997479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.84034669" y3="-0.31874157" z3="7.34053181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.91513527" y3="0.23413888" z3="7.55222714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.97836707" y3="1.2412075" z3="6.74266133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.87641032" y3="0.52710494" z3="5.90336842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.78786353" y3="1.95383505" z3="6.48928864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30091773" y3="0.66283579" z3="7.6289002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.65222463" y3="1.95330259" z3="6.99863848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.36195361" y3="2.53060151" z3="6.10362309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77587452" y3="2.69228196" z3="7.81561128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51805842" y3="0.98047528" z3="7.33662828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.44593735" y3="0.2029687" z3="6.54841083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.73824797" y3="0.44819303" z3="8.28064026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17528966" y3="1.69041514" z3="7.46012393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.80315506" y3="2.52261817" z3="6.63527907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.73365346" y3="1.69200556" z3="8.48548951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-3.9456,1.1974,3.6473;-4.6192,1.8846,3.1004;-3.7291,1.6438,4.633;-4.4691,.2422,3.822;-2.6478,.9731,2.8738;-2.1111,1.9393,2.79;-2.8801,.6596,1.8359;-1.7103,-.0674,3.4998;-.8032,-.1308,2.8685;-2.2041,-1.055,3.4728;-1.3172,.2076,4.9553;-1.4133,1.2846,5.2006;-.2536,-.0477,5.1185;-2.1523,-.5722,5.9934;-2.4001,-1.1748,8.4401;-3.3486,-1.6113,8.0777;-2.6497,-.5642,9.3361;-1.4823,-2.3226,8.8992;-1.971,-2.8819,9.7253;-.5543,-1.8903,9.3233;-1.1304,-3.2965,7.7744;-.5412,-2.7564,7.0112;-2.0613,-3.5947,7.2601;-.3695,-4.548,8.2212;-.2322,-5.2131,7.3477;-.9867,-5.1171,8.9442;.9971,-4.265,8.8455;1.6259,-3.6705,8.1576;.9032,-3.6914,9.7839;1.5386,-5.2003,9.0777;-3.0922,-1.3037,5.6;-1.8403,-.3187,7.3405;-.9151,.2341,7.5522;-6.9784,1.2412,6.7427;-6.8764,.5271,5.9034;-7.7879,1.9538,6.4893;-7.3009,.6628,7.6289;-5.6522,1.9533,6.9986;-5.362,2.5306,6.1036;-5.7759,2.6923,7.8156;-4.5181,.9805,7.3366;-4.4459,.203,6.5484;-4.7382,.4482,8.2806;-3.1753,1.6904,7.4601;-2.8032,2.5226,6.6353;-2.7337,1.692,8.4855;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726201050011</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">0.002385902085 0.000524785343 0.023961325542 0.008507702283</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">-0.003758351 -0.000507356 0.000194689 0.000269004 0.000454210 0.000528326 0.000892807 0.001105890 0.001476837 0.001701389 0.001867924 0.002766065 0.003460243 0.004018197 0.004408302 0.005912137 0.006180502 0.006712149 0.007097341 0.007857945 0.009879325 0.012714787 0.014575354 0.016876137 0.017864847 0.020138253 0.022278078 0.024175160 0.026461362 0.027589175 0.032950162 0.033196509 0.034337504 0.034995075 0.037703605 0.042158868 0.043776368 0.045561706 0.045942649 0.049304017 0.051177690 0.051612039 0.052100758 0.052522455 0.053784986 0.054735248 0.057236388 0.058427490 0.065947919 0.069033884 0.070993765 0.072246910 0.074012789 0.076047405 0.077327978 0.078170982 0.079082601 0.082374812 0.084942239 0.090302358 0.091436247 0.094598039 0.099561376 0.107031166 0.107487216 0.109035108 0.113151488 0.113269826 0.116193631 0.129067404 0.131660115 0.136508260 0.137922314 0.144496756 0.146630922 0.151569191 0.158644648 0.168553085 0.171890177 0.174445753 0.177437022 0.183250720 0.193701704 0.204836792 0.212289547 0.214059286 0.220206015 0.238874363 0.251846919 0.257374460 0.297582568 0.310616011 0.351886333 0.371818953 0.408763082 0.449371514 0.506750675 0.533438520 0.568469771 0.602084852 0.613131906 0.630868535 0.662543646 0.742382084 0.746192797 0.750346115 0.750642415 0.769782472 0.774978342 0.775989699 0.785153956 0.786786158 0.787732897 0.802888683 0.805537980 0.811541896 0.816136013 0.847381045 0.848804639 0.852068839 0.854952908 0.862734246 0.877947147 0.890242102 0.895013920 0.905233020 0.911805125 0.918051102 0.919860376 0.963556121 1.361713690 1.477400513</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="-3.94717771" y3="1.18878076" z3="3.64571773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.62236219" y3="1.87246835" z3="3.09646553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.73388831" y3="1.63807325" z3="4.63064048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.4679624" y3="0.23231447" z3="3.82113896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64738418" y3="0.9674544" z3="2.87469235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.11525152" y3="1.93587836" z3="2.78809331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.87703064" y3="0.64892634" z3="1.83779232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.7056916" y3="-0.06625608" z3="3.50544443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.79776905" y3="-0.12801064" z3="2.87477221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.19485695" y3="-1.05640741" z3="3.48172186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.31471118" y3="0.21613041" z3="4.96015712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.41682287" y3="1.29324469" z3="5.20223975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.24976024" y3="-0.03278462" z3="5.12485052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.14514349" y3="-0.56560827" z3="6.00074718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.39071474" y3="-1.16050838" z3="8.44915421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.34313274" y3="-1.59401481" z3="8.09341351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.63198948" y3="-0.5495886" z3="9.34739206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.47452385" y3="-2.31269442" z3="8.90132005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.96142279" y3="-2.86935501" z3="9.73069215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.54106228" y3="-1.88541403" z3="9.31930601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.13550053" y3="-3.28933192" z3="7.77402135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54493669" y3="-2.75398784" z3="7.00798155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.07130118" y3="-3.57960749" z3="7.26372022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.38334824" y3="-4.54785188" z3="8.2164259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.25611949" y3="-5.21369296" z3="7.34143068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.00242637" y3="-5.11228566" z3="8.94190414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.98930292" y3="-4.27814453" z3="8.83450338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.62107946" y3="-3.68951869" z3="8.14395449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.90553811" y3="-3.70395904" z3="9.77400367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.52274322" y3="-5.21913304" z3="9.06351217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.07854765" y3="-1.30601481" z3="5.61006751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.83612067" y3="-0.30471093" z3="7.34678007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.91378486" y3="0.25391462" z3="7.55690436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.97613502" y3="1.22895607" z3="6.73742284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.87243109" y3="0.52323521" z3="5.89471217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.78563252" y3="1.93954107" z3="6.49011897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29754365" y3="0.64424749" z3="7.6195873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.65423225" y3="1.94679631" z3="6.99963303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.3641728" y3="2.53182016" z3="6.11123157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78348899" y3="2.67814767" z3="7.82044134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51694441" y3="0.97946986" z3="7.33236388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.44260803" y3="0.2098564" z3="6.54081464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.73811211" y3="0.44206201" z3="8.27078229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17745788" y3="1.69382845" z3="7.45838032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.80593737" y3="2.52569159" z3="6.63387001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.73719249" y3="1.69849935" z3="8.48756864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-3.9472,1.1888,3.6457;-4.6224,1.8725,3.0965;-3.7339,1.6381,4.6306;-4.468,.2323,3.8211;-2.6474,.9675,2.8747;-2.1153,1.9359,2.7881;-2.877,.6489,1.8378;-1.7057,-.0663,3.5054;-.7978,-.128,2.8748;-2.1949,-1.0564,3.4817;-1.3147,.2161,4.9602;-1.4168,1.2932,5.2022;-.2498,-.0328,5.1249;-2.1451,-.5656,6.0007;-2.3907,-1.1605,8.4492;-3.3431,-1.594,8.0934;-2.632,-.5496,9.3474;-1.4745,-2.3127,8.9013;-1.9614,-2.8694,9.7307;-.5411,-1.8854,9.3193;-1.1355,-3.2893,7.774;-.5449,-2.754,7.008;-2.0713,-3.5796,7.2637;-.3833,-4.5479,8.2164;-.2561,-5.2137,7.3414;-1.0024,-5.1123,8.9419;.9893,-4.2781,8.8345;1.6211,-3.6895,8.144;.9055,-3.704,9.774;1.5227,-5.2191,9.0635;-3.0785,-1.306,5.6101;-1.8361,-.3047,7.3468;-.9138,.2539,7.5569;-6.9761,1.229,6.7374;-6.8724,.5232,5.8947;-7.7856,1.9395,6.4901;-7.2975,.6442,7.6196;-5.6542,1.9468,6.9996;-5.3642,2.5318,6.1112;-5.7835,2.6781,7.8204;-4.5169,.9795,7.3324;-4.4426,.2099,6.5408;-4.7381,.4421,8.2708;-3.1775,1.6938,7.4584;-2.8059,2.5257,6.6339;-2.7372,1.6985,8.4876;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726209846606</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">0.001944290900 0.000421788959 0.022328912111 0.008513182286</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">-0.003749827 -0.000513649 0.000195207 0.000275557 0.000463764 0.000545391 0.001002361 0.001108205 0.001477708 0.001720032 0.001883923 0.002870454 0.003596088 0.004025315 0.004412264 0.005911906 0.006196725 0.006717924 0.007099303 0.007857581 0.009919095 0.012718418 0.014574286 0.016878309 0.017866281 0.020136949 0.022280437 0.024173176 0.026463255 0.027604479 0.032950311 0.033269938 0.034342838 0.034995274 0.037707961 0.042163098 0.043781299 0.045562877 0.045947810 0.049308974 0.051177614 0.051644730 0.052101059 0.052521985 0.053784608 0.054747269 0.057237004 0.058432265 0.066203053 0.069102865 0.070997254 0.072252093 0.074018650 0.076046212 0.077329777 0.078178561 0.079082460 0.082374884 0.084942447 0.090303321 0.091438138 0.094599122 0.099562183 0.107031175 0.107487387 0.109035035 0.113163139 0.113340850 0.116193720 0.129067342 0.131685141 0.136508254 0.137924165 0.144498280 0.146643409 0.151604254 0.158704964 0.168558828 0.171890561 0.174467287 0.177458352 0.183251094 0.193703742 0.204998511 0.212333900 0.214061170 0.220197397 0.238875677 0.252259442 0.257377362 0.297587769 0.310616092 0.351886578 0.371821737 0.408766459 0.449380219 0.506751122 0.533456852 0.568469851 0.602088147 0.613608814 0.630868672 0.662543784 0.742381554 0.746450662 0.750346843 0.750664789 0.769783125 0.774995920 0.776009938 0.785159112 0.786786038 0.787768447 0.802888909 0.805542010 0.811844176 0.816193207 0.847382145 0.848804977 0.852071585 0.855031788 0.862738291 0.878076616 0.890243299 0.895025200 0.905235286 0.911805457 0.918075225 0.919865453 0.963642189 1.362005769 1.477475856</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="-3.94693446" y3="1.1746748" z3="3.64665302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.62586564" y3="1.85336445" z3="3.09561906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.73732475" y3="1.62647848" z3="4.63139541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.46169546" y3="0.21488337" z3="3.82275599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64470378" y3="0.96083099" z3="2.87738088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.11845584" y3="1.93236304" z3="2.79036862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.87085034" y3="0.63967642" z3="1.8405566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.69748488" y3="-0.06612539" z3="3.51094411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.78836394" y3="-0.12376706" z3="2.88171899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.18073488" y3="-1.05910119" z3="3.48847718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.31016834" y3="0.22163192" z3="4.96543642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.138307" y3="-0.56066351" z3="6.00672304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </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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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.27573267" y3="-5.20735877" z3="7.32749783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.97837725" y3="-4.28818829" z3="8.82248011">
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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="O" id="a31" x3="-3.06719071" y3="-1.3077189" z3="5.61727493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.83359648" y3="-0.29163788" z3="7.35302538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.91330357" y3="0.27030685" z3="7.56189379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.97628084" y3="1.2211882" z3="6.73579527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.78818808" y3="1.92990854" z3="6.48543711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29620059" y3="0.63735835" z3="7.61966892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.65661077" y3="1.94214395" z3="6.99606831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.36760336" y3="2.52267168" z3="6.10236134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78923345" y3="2.68020072" z3="7.81308556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.5170631" y3="0.97756325" z3="7.33866966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.44050996" y3="0.19601916" z3="6.55396335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.73474824" y3="0.44867246" z3="8.28597029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17814254" y3="1.69559587" z3="7.45860615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.81120896" y3="2.52576108" z3="6.62893219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.73997392" y3="1.71020885" z3="8.48777232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-3.9469,1.1747,3.6467;-4.6259,1.8534,3.0956;-3.7373,1.6265,4.6314;-4.4617,.2149,3.8228;-2.6447,.9608,2.8774;-2.1185,1.9324,2.7904;-2.8709,.6397,1.8406;-1.6975,-.0661,3.5109;-.7884,-.1238,2.8817;-2.1807,-1.0591,3.4885;-1.3102,.2216,4.9654;-1.4185,1.2988,5.2051;-.2443,-.0215,5.1324;-2.1383,-.5607,6.0067;-2.3839,-1.1485,8.4569;-3.3398,-1.5789,8.1068;-2.6173,-.5382,9.3573;-1.4685,-2.3043,8.9011;-1.9519,-2.8618,9.7316;-.5318,-1.8809,9.3149;-1.1392,-3.2781,7.7691;-.5455,-2.744,7.0052;-2.0776,-3.5573,7.2581;-.3965,-4.5445,8.205;-.2757,-5.2074,7.3275;-1.0188,-5.107,8.9288;.9784,-4.2882,8.8225;1.6137,-3.7026,8.1331;.8999,-3.7163,9.7632;1.5045,-5.2339,9.0485;-3.0672,-1.3077,5.6173;-1.8336,-.2916,7.353;-.9133,.2703,7.5619;-6.9763,1.2212,6.7358;-6.8702,.5128,5.8941;-7.7882,1.9299,6.4854;-7.2962,.6374,7.6197;-5.6566,1.9421,6.9961;-5.3676,2.5227,6.1024;-5.7892,2.6802,7.8131;-4.5171,.9776,7.3387;-4.4405,.196,6.554;-4.7347,.4487,8.286;-3.1781,1.6956,7.4586;-2.8112,2.5258,6.6289;-2.74,1.7102,8.4878;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726214703438</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">0.001890148750 0.000365931177 0.022565882535 0.008521036217</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">-0.003754340 -0.000345878 0.000195591 0.000274202 0.000464916 0.000554910 0.001056606 0.001121789 0.001494395 0.001736246 0.001919093 0.002932362 0.003724404 0.004032757 0.004415697 0.005914931 0.006221143 0.006722537 0.007102576 0.007866032 0.009942807 0.012721671 0.014575910 0.016884867 0.017870140 0.020140563 0.022281974 0.024180180 0.026464322 0.027643464 0.032950075 0.033281891 0.034353084 0.034996204 0.037707043 0.042170360 0.043782476 0.045563991 0.045948648 0.049312550 0.051177361 0.051642376 0.052101244 0.052526098 0.053784900 0.054750330 0.057240645 0.058439667 0.066438039 0.069173104 0.071000973 0.072258424 0.074022725 0.076045850 0.077329393 0.078205912 0.079081480 0.082374569 0.084943265 0.090303491 0.091438045 0.094599159 0.099562289 0.107031541 0.107487960 0.109035362 0.113168835 0.113367094 0.116193773 0.129067309 0.131723304 0.136512074 0.137925196 0.144501761 0.146642858 0.151614156 0.158761997 0.168560636 0.171891871 0.174466216 0.177471138 0.183250528 0.193707536 0.205200480 0.212357442 0.214062125 0.220220466 0.238917027 0.252808931 0.257382275 0.297589313 0.310631924 0.351887628 0.371827146 0.408767009 0.449386758 0.506751740 0.533456218 0.568470438 0.602089340 0.613809773 0.630868633 0.662543608 0.742382140 0.746463792 0.750352869 0.750664824 0.769784222 0.774996547 0.776010013 0.785165577 0.786789635 0.787860840 0.802888870 0.805548089 0.812202979 0.816254766 0.847382200 0.848805667 0.852072113 0.855031412 0.862758104 0.878497287 0.890243838 0.895090588 0.905236318 0.911805440 0.918093528 0.919866620 0.963681909 1.362037165 1.477536239</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="-3.94804567" y3="1.16043801" z3="3.64563083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.63257055" y3="1.83079856" z3="3.09117647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.74207714" y3="1.61876089" z3="4.6282576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.45483671" y3="0.19710458" z3="3.82665046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64403637" y3="0.95366464" z3="2.87733491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12521453" y3="1.92912579" z3="2.7864424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.86768351" y3="0.62651663" z3="1.84159704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.688719" y3="-0.06343162" z3="3.51497079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.7784927" y3="-0.11490461" z3="2.88674299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16341686" y3="-1.06070688" z3="3.49479312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.30496341" y3="0.2314631" z3="4.96904972">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.23793586" y3="-0.00526059" z3="5.13829918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.12992357" y3="-0.5524713" z3="6.01150568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.375819" y3="-1.1363189" z3="8.46279599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.33414737" y3="-1.56428978" z3="8.1170741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.60364504" y3="-0.5260294" z3="9.36438844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.46261762" y3="-2.29597681" z3="8.90121667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.94446016" y3="-2.85202964" z3="9.7337998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5217038" y3="-1.87711774" z3="9.31048039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14371187" y3="-3.27100577" z3="7.76675991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54691982" y3="-2.74116387" z3="7.00185699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.41110237" y3="-4.54406672" z3="8.19940859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.29802851" y3="-5.20711065" z3="7.32054437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.03713596" y3="-5.10190504" z3="8.92402592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.96745443" y3="-4.30013413" z3="8.81422405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.60682269" y3="-3.71950899" z3="8.12398036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.89604688" y3="-3.72823656" z3="9.75598993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.48565867" y3="-5.2507251" z3="9.03811003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.05366391" y3="-1.30564785" z3="5.62315547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.82844473" y3="-0.2788047" z3="7.35769035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.9099977" y3="0.28635972" z3="7.56620618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.97572695" y3="1.21097105" z3="6.73655867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.86487034" y3="0.50918397" z3="5.89064077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.79244563" y3="1.91535807" z3="6.49164467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29278967" y3="0.61946837" z3="7.61504888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.65913809" y3="1.93792339" z3="7.00167663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.37143691" y3="2.52454583" z3="6.11330701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79435212" y3="2.66834883" z3="7.82233035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51558835" y3="0.97809897" z3="7.33631287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.43900926" y3="0.2050429" z3="6.54827024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.73142631" y3="0.44365626" z3="8.27792139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17906014" y3="1.70074049" z3="7.45633134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.81513993" y3="2.5307724" z3="6.62507671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.74482796" y3="1.72196778" z3="8.4861191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-3.948,1.1604,3.6456;-4.6326,1.8308,3.0912;-3.7421,1.6188,4.6283;-4.4548,.1971,3.8267;-2.644,.9537,2.8773;-2.1252,1.9291,2.7864;-2.8677,.6265,1.8416;-1.6887,-.0634,3.515;-.7785,-.1149,2.8867;-2.1634,-1.0607,3.4948;-1.305,.2315,4.969;-1.4194,1.3087,5.2051;-.2379,-.0053,5.1383;-2.1299,-.5525,6.0115;-2.3758,-1.1363,8.4628;-3.3341,-1.5643,8.1171;-2.6036,-.526,9.3644;-1.4626,-2.296,8.9012;-1.9445,-2.852,9.7338;-.5217,-1.8771,9.3105;-1.1437,-3.271,7.7668;-.5469,-2.7412,7.0019;-2.0855,-3.5418,7.2574;-.4111,-4.5441,8.1994;-.298,-5.2071,7.3205;-1.0371,-5.1019,8.924;.9675,-4.3001,8.8142;1.6068,-3.7195,8.124;.896,-3.7282,9.756;1.4857,-5.2507,9.0381;-3.0537,-1.3056,5.6232;-1.8284,-.2788,7.3577;-.91,.2864,7.5662;-6.9757,1.211,6.7366;-6.8649,.5092,5.8906;-7.7924,1.9154,6.4916;-7.2928,.6195,7.615;-5.6591,1.9379,7.0017;-5.3714,2.5245,6.1133;-5.7944,2.6683,7.8223;-4.5156,.9781,7.3363;-4.439,.205,6.5483;-4.7314,.4437,8.2779;-3.1791,1.7007,7.4563;-2.8151,2.5308,6.6251;-2.7448,1.722,8.4861;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726214691320</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">0.002014940057 0.000313760804 0.024977605819 0.008524281001</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">-0.003755029 -0.000249646 0.000195486 0.000292693 0.000461724 0.000555822 0.001080555 0.001142839 0.001511189 0.001737410 0.001958741 0.002971052 0.003841343 0.004050446 0.004422984 0.005917944 0.006226861 0.006724277 0.007104936 0.007872178 0.009943897 0.012721512 0.014580801 0.016886948 0.017870191 0.020145783 0.022291998 0.024206447 0.026464147 0.027677116 0.032949821 0.033281028 0.034354213 0.034997677 0.037707402 0.042176330 0.043783432 0.045563895 0.045949964 0.049312210 0.051177138 0.051662807 0.052101330 0.052527196 0.053785018 0.054752555 0.057240317 0.058442091 0.066599421 0.069236893 0.071004622 0.072269065 0.074024323 0.076045402 0.077329524 0.078231181 0.079080508 0.082376120 0.084943234 0.090303538 0.091437983 0.094599234 0.099562432 0.107032064 0.107488201 0.109035715 0.113168954 0.113367140 0.116193858 0.129068398 0.131763567 0.136514045 0.137925074 0.144504214 0.146643397 0.151616222 0.158811189 0.168560288 0.171893454 0.174472071 0.177470766 0.183250001 0.193712596 0.205338125 0.212390817 0.214076565 0.220285546 0.238959854 0.253143729 0.257386289 0.297596548 0.310671818 0.351897143 0.371849513 0.408767437 0.449386717 0.506752330 0.533457449 0.568470480 0.602091624 0.613863825 0.630868543 0.662543457 0.742381765 0.746482750 0.750352886 0.750664811 0.769784193 0.775037296 0.776012974 0.785172063 0.786792279 0.788009200 0.802889777 0.805551736 0.812374432 0.816274691 0.847382240 0.848805962 0.852072416 0.855061525 0.862767690 0.879025266 0.890243806 0.895130316 0.905237636 0.911810191 0.918100436 0.919866070 0.963690395 1.362037620 1.477538363</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.94775666" y3="1.1438657" z3="3.64291873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.63841874" y3="1.80582096" z3="3.08600991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.74821589" y3="1.60619102" z3="4.62479217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.44391732" y3="0.17546893" z3="3.82512662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64008915" y3="0.94968253" z3="2.87754571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13101168" y3="1.93009365" z3="2.78746938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.85800556" y3="0.61991264" z3="1.84170858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.67559352" y3="-0.05745652" z3="3.51727218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.76317105" y3="-0.09902292" z3="2.8915184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.13946243" y3="-1.05969625" z3="3.4954087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.29856227" y3="0.24145797" z3="4.97196922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.42001806" y3="1.31839097" z3="5.20638842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.23098237" y3="0.01073583" z3="5.14550143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.12298277" y3="-0.54434738" z3="6.01263337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.37136463" y3="-1.12536407" z3="8.46467185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.3319776" y3="-1.55112356" z3="8.12224214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.59436551" y3="-0.51587738" z3="9.36804091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.45924378" y3="-2.28776591" z3="8.89818286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.93948519" y3="-2.84217476" z3="9.73289411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51514888" y3="-1.87210561" z3="9.30347617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14860218" y3="-3.26419819" z3="7.76253986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54929957" y3="-2.7383333" z3="6.99687751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09288275" y3="-3.52818414" z3="7.2544877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.42456964" y3="-4.54288778" z3="8.19324779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.31660387" y3="-5.20538513" z3="7.31352052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.05410552" y3="-5.09737558" z3="8.91723744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.95596762" y3="-4.30998163" z3="8.8078115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.59978265" y3="-3.73412506" z3="8.11766865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.88898825" y3="-3.7379361" z3="9.74970827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.46673052" y3="-5.26477631" z3="9.03124526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.04281293" y3="-1.30162141" z3="5.62334106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.82696379" y3="-0.26595525" z3="7.35951856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.91002158" y3="0.30146098" z3="7.56869729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.97728258" y3="1.20249094" z3="6.74603476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.87254705" y3="0.49438172" z3="5.9050101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.79307844" y3="1.90665331" z3="6.49923557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.28927714" y3="0.61815214" z3="7.63294495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.66099571" y3="1.93197961" z3="6.99983152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.3785097" y3="2.51318687" z3="6.10472218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79500111" y3="2.67035975" z3="7.81586691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51493334" y3="0.97511805" z3="7.34002976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.43728591" y3="0.19404374" z3="6.55629425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.72761851" y3="0.44676792" z3="8.28803949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17914248" y3="1.70077894" z3="7.45407515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.82008808" y3="2.52971243" z3="6.61895962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.74404291" y3="1.72944387" z3="8.4851717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-3.9478,1.1439,3.6429;-4.6384,1.8058,3.086;-3.7482,1.6062,4.6248;-4.4439,.1755,3.8251;-2.6401,.9497,2.8775;-2.131,1.9301,2.7875;-2.858,.6199,1.8417;-1.6756,-.0575,3.5173;-.7632,-.099,2.8915;-2.1395,-1.0597,3.4954;-1.2986,.2415,4.972;-1.42,1.3184,5.2064;-.231,.0107,5.1455;-2.123,-.5443,6.0126;-2.3714,-1.1254,8.4647;-3.332,-1.5511,8.1222;-2.5944,-.5159,9.368;-1.4592,-2.2878,8.8982;-1.9395,-2.8422,9.7329;-.5151,-1.8721,9.3035;-1.1486,-3.2642,7.7625;-.5493,-2.7383,6.9969;-2.0929,-3.5282,7.2545;-.4246,-4.5429,8.1932;-.3166,-5.2054,7.3135;-1.0541,-5.0974,8.9172;.956,-4.31,8.8078;1.5998,-3.7341,8.1177;.889,-3.7379,9.7497;1.4667,-5.2648,9.0312;-3.0428,-1.3016,5.6233;-1.827,-.266,7.3595;-.91,.3015,7.5687;-6.9773,1.2025,6.746;-6.8725,.4944,5.905;-7.7931,1.9067,6.4992;-7.2893,.6182,7.6329;-5.661,1.932,6.9998;-5.3785,2.5132,6.1047;-5.795,2.6704,7.8159;-4.5149,.9751,7.34;-4.4373,.194,6.5563;-4.7276,.4468,8.288;-3.1791,1.7008,7.4541;-2.8201,2.5297,6.619;-2.744,1.7294,8.4852;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726212574754</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">0.001713071449 0.000295645814 0.024370120347 0.008724992259</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">-0.003772757 -0.000177447 0.000206936 0.000287724 0.000462304 0.000557402 0.001079016 0.001147818 0.001539720 0.001739416 0.001982497 0.002990449 0.003889446 0.004047227 0.004421959 0.005921596 0.006229546 0.006723639 0.007104289 0.007880705 0.009943270 0.012726786 0.014589887 0.016888790 0.017870405 0.020156048 0.022310798 0.024234864 0.026464406 0.027712929 0.032949659 0.033294802 0.034354172 0.034998254 0.037708787 0.042178966 0.043783292 0.045563991 0.045950186 0.049312268 0.051178649 0.051743453 0.052102324 0.052528949 0.053786572 0.054753806 0.057243404 0.058441516 0.066665366 0.069248575 0.071006848 0.072277968 0.074028622 0.076048648 0.077329732 0.078278065 0.079079836 0.082397747 0.084946326 0.090303684 0.091438992 0.094599270 0.099563892 0.107032183 0.107489720 0.109036134 0.113168801 0.113373798 0.116193919 0.129070068 0.131780288 0.136518489 0.137924933 0.144504211 0.146647591 0.151615659 0.158816243 0.168561640 0.171893615 0.174485267 0.177471107 0.183249458 0.193713622 0.205452656 0.212387804 0.214076533 0.220323903 0.239050516 0.253358269 0.257391486 0.297600309 0.310690704 0.351897789 0.371903185 0.408767390 0.449387630 0.506752832 0.533457920 0.568470874 0.602092136 0.613864538 0.630868945 0.662543519 0.742381360 0.746509828 0.750355679 0.750674546 0.769784950 0.775040085 0.776016659 0.785171887 0.786802912 0.788145475 0.802889854 0.805552481 0.812406339 0.816277609 0.847383089 0.848807787 0.852080365 0.855230959 0.862769506 0.879364729 0.890245546 0.895156600 0.905237649 0.911811801 0.918120101 0.919868170 0.963692867 1.362043431 1.477539428</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.94748151" y3="1.16005515" z3="3.64461104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.63237143" y3="1.83019108" z3="3.09056968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.74253333" y3="1.61753738" z3="4.62766082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.45301317" y3="0.19610609" z3="3.82443758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64286306" y3="0.95552878" z3="2.87687901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12492564" y3="1.93138019" z3="2.78793967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.86537233" y3="0.62991135" z3="1.8406341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.68707189" y3="-0.06167122" z3="3.51333758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.77641052" y3="-0.1112403" z3="2.88566178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16072818" y3="-1.05924868" z3="3.49111504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.30459891" y3="0.23132295" z3="4.96795526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.41881343" y3="1.30835594" z3="5.20512701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.23796111" y3="-0.00616322" z3="5.13802544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.13107133" y3="-0.55273402" z3="6.00886306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.37836802" y3="-1.13816614" z3="8.45971983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.33602798" y3="-1.56671772" z3="8.11268679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.60772551" y3="-0.52825709" z3="9.3612463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.46461744" y3="-2.2968586" z3="8.8994954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.94693553" y3="-2.85277418" z3="9.7318896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52460201" y3="-1.87698803" z3="9.3096245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14346854" y3="-3.2723127" z3="7.76625312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54702921" y3="-2.74236615" z3="7.00127937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.08441842" y3="-3.54503078" z3="7.2566344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.409448" y3="-4.54399205" z3="8.20052261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.29424687" y3="-5.20707086" z3="7.32220011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.035334" y3="-5.10251579" z3="8.9245161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.96786769" y3="-4.29799685" z3="8.81691344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.60727415" y3="-3.71694315" z3="8.12719479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.89442512" y3="-3.7258446" z3="9.75818012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.48696198" y3="-5.24775132" z3="9.04199429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.05554781" y3="-1.30440403" z3="5.61932212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.83048701" y3="-0.27992561" z3="7.35550785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.91155396" y3="0.28419044" z3="7.56477228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.97669943" y3="1.21278068" z3="6.74162013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.87091088" y3="0.50632603" z3="5.89904347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.79100589" y3="1.91903819" z3="6.49475197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.2926659" y3="0.6269715" z3="7.62536777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.65845353" y3="1.93776558" z3="6.99998923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.37249287" y3="2.52040841" z3="6.10749603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79114439" y3="2.67333353" z3="7.81798832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.5157686" y3="0.97670762" z3="7.33787526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.43956072" y3="0.19912507" z3="6.55169044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.73131497" y3="0.44548682" z3="8.28289395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17832427" y3="1.69801624" z3="7.4559782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.81481723" y3="2.52795137" z3="6.62434016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.74231295" y3="1.71893891" z3="8.48608323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-3.9475,1.1601,3.6446;-4.6324,1.8302,3.0906;-3.7425,1.6175,4.6277;-4.453,.1961,3.8244;-2.6429,.9555,2.8769;-2.1249,1.9314,2.7879;-2.8654,.6299,1.8406;-1.6871,-.0617,3.5133;-.7764,-.1112,2.8857;-2.1607,-1.0592,3.4911;-1.3046,.2313,4.968;-1.4188,1.3084,5.2051;-.238,-.0062,5.138;-2.1311,-.5527,6.0089;-2.3784,-1.1382,8.4597;-3.336,-1.5667,8.1127;-2.6077,-.5283,9.3612;-1.4646,-2.2969,8.8995;-1.9469,-2.8528,9.7319;-.5246,-1.877,9.3096;-1.1435,-3.2723,7.7663;-.547,-2.7424,7.0013;-2.0844,-3.545,7.2566;-.4094,-4.544,8.2005;-.2942,-5.2071,7.3222;-1.0353,-5.1025,8.9245;.9679,-4.298,8.8169;1.6073,-3.7169,8.1272;.8944,-3.7258,9.7582;1.487,-5.2478,9.042;-3.0555,-1.3044,5.6193;-1.8305,-.2799,7.3555;-.9116,.2842,7.5648;-6.9767,1.2128,6.7416;-6.8709,.5063,5.899;-7.791,1.919,6.4948;-7.2927,.627,7.6254;-5.6585,1.9378,7;-5.3725,2.5204,6.1075;-5.7911,2.6733,7.818;-4.5158,.9767,7.3379;-4.4396,.1991,6.5517;-4.7313,.4455,8.2829;-3.1783,1.698,7.456;-2.8148,2.528,6.6243;-2.7423,1.7189,8.4861;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726221599291</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">0.000433989741 0.000086656577 0.035909613792 0.008506949515</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">-0.003776181 -0.000264234 0.000079833 0.000219882 0.000442251 0.000537543 0.001029007 0.001127516 0.001549782 0.001742220 0.001953406 0.002985472 0.003791153 0.004019328 0.004404581 0.005923080 0.006232545 0.006720648 0.007103530 0.007890658 0.009940470 0.012725787 0.014600778 0.016890183 0.017870106 0.020171162 0.022343193 0.024259729 0.026464430 0.027791989 0.032950065 0.033317903 0.034352795 0.034999945 0.037712231 0.042186129 0.043781551 0.045564658 0.045950317 0.049311991 0.051179592 0.051884851 0.052107671 0.052538598 0.053790447 0.054768479 0.057247481 0.058440664 0.066746047 0.069262953 0.071007367 0.072288558 0.074035375 0.076051897 0.077329218 0.078366862 0.079082871 0.082443561 0.084950453 0.090303572 0.091439921 0.094599209 0.099566969 0.107033459 0.107492389 0.109037794 0.113168818 0.113375675 0.116193846 0.129074303 0.131805859 0.136526614 0.137927627 0.144504764 0.146653899 0.151614128 0.158807264 0.168562241 0.171893825 0.174499271 0.177473451 0.183250089 0.193714335 0.205638870 0.212384475 0.214082538 0.220418404 0.239168972 0.253746377 0.257408395 0.297597494 0.310719171 0.351894587 0.371965432 0.408767492 0.449387928 0.506753106 0.533458917 0.568471610 0.602091806 0.613862872 0.630869611 0.662544244 0.742382399 0.746538538 0.750360080 0.750688354 0.769785816 0.775040489 0.776020779 0.785171249 0.786811469 0.788305782 0.802890538 0.805553689 0.812451016 0.816284426 0.847383778 0.848809520 0.852090485 0.855417769 0.862773650 0.879789264 0.890249226 0.895192684 0.905237632 0.911812772 0.918153168 0.919871985 0.963697502 1.362052636 1.477545913</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.94503214" y3="1.15553155" z3="3.63862697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.63593479" y3="1.81820349" z3="3.08260895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.74366244" y3="1.617104" z3="4.62073632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.44117533" y3="0.18700742" z3="3.82199705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.6384068" y3="0.96048132" z3="2.87157813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12586943" y3="1.93961068" z3="2.78517731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.85795627" y3="0.63576611" z3="1.83427345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.6773802" y3="-0.0528925" z3="3.50654019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.76468631" y3="-0.09359546" z3="2.8810351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.14436918" y3="-1.05355322" z3="3.47865565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.30026359" y3="0.23660538" z3="4.96325306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.41618363" y3="1.31310806" z3="5.20209729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.23387821" y3="-0.00029014" z3="5.13615841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.12994449" y3="-0.55037691" z3="5.99953739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.38400995" y3="-1.14305755" z3="8.44866774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.33869959" y3="-1.57307279" z3="8.09560891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.6203088" y3="-0.53322136" z3="9.34839216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.47138176" y3="-2.29986613" z3="8.89513466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95668206" y3="-2.85481309" z3="9.72631268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5338775" y3="-1.87799615" z3="9.30867266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14400228" y3="-3.27706504" z3="7.76544605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54619695" y3="-2.74744094" z3="7.00149178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.08271284" y3="-3.55330968" z3="7.25345354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.4091049" y3="-4.54627189" z3="8.20581658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.28865099" y3="-5.21143609" z3="7.32969481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.03723938" y3="-5.10417921" z3="8.92843712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.96478588" y3="-4.29582676" z3="8.82798902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.60607448" y3="-3.71472033" z3="8.14012411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.88562045" y3="-3.72186893" z3="9.7676805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.48485995" y3="-5.24396993" z3="9.05755824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.05614087" y3="-1.29745099" z3="5.60550048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.83012669" y3="-0.284536" z3="7.34764957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.9102413" y3="0.27658232" z3="7.56074725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.9817878" y3="1.2133279" z3="6.76826136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.88720906" y3="0.49616313" z3="5.93295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.79800443" y3="1.91838505" z3="6.5220807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.28965645" y3="0.63813365" z3="7.66127738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.65805853" y3="1.93770546" z3="7.00277345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.38092019" y3="2.50992883" z3="6.10048862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77705661" y3="2.68185397" z3="7.81415999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51509055" y3="0.97624209" z3="7.33701429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.4426243" y3="0.19919223" z3="6.55122405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.72823469" y3="0.44625164" z3="8.28265187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17722611" y3="1.69779033" z3="7.45106142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.81633607" y3="2.52795944" z3="6.61852256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.7389861" y3="1.71833325" z3="8.47876943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-3.945,1.1555,3.6386;-4.6359,1.8182,3.0826;-3.7437,1.6171,4.6207;-4.4412,.187,3.822;-2.6384,.9605,2.8716;-2.1259,1.9396,2.7852;-2.858,.6358,1.8343;-1.6774,-.0529,3.5065;-.7647,-.0936,2.881;-2.1444,-1.0536,3.4787;-1.3003,.2366,4.9633;-1.4162,1.3131,5.2021;-.2339,-.0003,5.1362;-2.1299,-.5504,5.9995;-2.384,-1.1431,8.4487;-3.3387,-1.5731,8.0956;-2.6203,-.5332,9.3484;-1.4714,-2.2999,8.8951;-1.9567,-2.8548,9.7263;-.5339,-1.878,9.3087;-1.144,-3.2771,7.7654;-.5462,-2.7474,7.0015;-2.0827,-3.5533,7.2535;-.4091,-4.5463,8.2058;-.2887,-5.2114,7.3297;-1.0372,-5.1042,8.9284;.9648,-4.2958,8.828;1.6061,-3.7147,8.1401;.8856,-3.7219,9.7677;1.4849,-5.244,9.0576;-3.0561,-1.2975,5.6055;-1.8301,-.2845,7.3476;-.9102,.2766,7.5607;-6.9818,1.2133,6.7683;-6.8872,.4962,5.9329;-7.798,1.9184,6.5221;-7.2897,.6381,7.6613;-5.6581,1.9377,7.0028;-5.3809,2.5099,6.1005;-5.7771,2.6819,7.8142;-4.5151,.9762,7.337;-4.4426,.1992,6.5512;-4.7282,.4463,8.2827;-3.1772,1.6978,7.4511;-2.8163,2.528,6.6185;-2.739,1.7183,8.4788;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726217554223</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">0.001319770179 0.000261387428 0.023380232885 0.007358963833</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">-0.003776115 0.000069197 0.000182729 0.000234647 0.000442232 0.000565339 0.001033599 0.001127387 0.001549631 0.001745652 0.001954488 0.002985553 0.003790615 0.004031740 0.004404172 0.005923876 0.006234689 0.006721358 0.007103575 0.007893166 0.009940824 0.012726492 0.014604295 0.016890701 0.017874234 0.020177686 0.022356927 0.024271453 0.026464441 0.027793792 0.032950165 0.033345441 0.034354613 0.035000577 0.037712389 0.042186204 0.043781562 0.045565757 0.045950301 0.049312506 0.051179923 0.051901956 0.052107885 0.052539100 0.053791162 0.054769575 0.057247293 0.058441416 0.066791267 0.069269241 0.071010228 0.072290380 0.074036050 0.076051887 0.077331377 0.078365834 0.079085440 0.082443719 0.084951785 0.090304008 0.091440337 0.094599217 0.099567130 0.107033775 0.107492675 0.109038591 0.113169105 0.113382073 0.116194478 0.129074885 0.131815098 0.136526955 0.137928418 0.144512184 0.146655747 0.151615458 0.158817908 0.168565035 0.171896566 0.174511778 0.177486199 0.183250416 0.193714295 0.205635108 0.212390179 0.214088895 0.220451432 0.239190060 0.253745390 0.257411257 0.297602058 0.310733212 0.351903846 0.371990314 0.408771371 0.449392686 0.506753810 0.533459514 0.568474794 0.602092134 0.613865079 0.630871934 0.662544700 0.742382887 0.746661494 0.750361323 0.750698097 0.769787730 0.775129775 0.776053450 0.785172008 0.786812179 0.788388282 0.802891136 0.805553751 0.812453135 0.816284527 0.847384155 0.848810879 0.852091492 0.855435851 0.862774534 0.879959240 0.890250083 0.895198885 0.905237573 0.911818588 0.918179762 0.919888806 0.963702503 1.362117358 1.477548007</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.94559766" y3="1.16788192" z3="3.64200278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.62873713" y3="1.84031689" z3="3.08873166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.73968599" y3="1.62366866" z3="4.62565014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.45330483" y3="0.20499421" z3="3.82081285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64143805" y3="0.96093714" z3="2.87409425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12030496" y3="1.93532603" z3="2.78749368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.86472057" y3="0.63838669" z3="1.83700211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.68913604" y3="-0.06087716" z3="3.50832673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.77835367" y3="-0.11162575" z3="2.88084559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16593526" y3="-1.05693258" z3="3.48312033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.30630323" y3="0.22712431" z3="4.96395392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.41712822" y3="1.3040061" z3="5.20351614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.24040396" y3="-0.01410252" z3="5.13369884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.13575275" y3="-0.55700351" z3="6.00275088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.38566311" y3="-1.14799035" z3="8.45208372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.34051656" y3="-1.57857973" z3="8.09963978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.62156898" y3="-0.53803107" z3="9.35208052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.4714205" y3="-2.30388432" z3="8.89823847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95640538" y3="-2.85999896" z3="9.72891586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53466646" y3="-1.88081586" z3="9.31260914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.1414903" y3="-3.27998835" z3="7.76813001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54703307" y3="-2.74791745" z3="7.00310436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.07970712" y3="-3.56063308" z3="7.25746795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.39981369" y3="-4.54559973" z3="8.20727623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.27836701" y3="-5.21030841" z3="7.33087998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.02340004" y3="-5.10633948" z3="8.93154744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.9747187" y3="-4.28875318" z3="8.82586683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.61150611" y3="-3.70476864" z3="8.13619008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.89564697" y3="-3.71517428" z3="9.76593277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.49986901" y3="-5.23445636" z3="9.05387857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.06364581" y3="-1.30351943" z3="5.610934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.83324067" y3="-0.29006603" z3="7.34999151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.91265002" y3="0.27070538" z3="7.56108976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.97936367" y3="1.21995997" z3="6.7506636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.87868991" y3="0.50921547" z3="5.91091458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.79212649" y3="1.92794752" z3="6.50345187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29481086" y3="0.63963999" z3="7.63789715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.65741427" y3="1.94096236" z3="7.00144919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.37306192" y3="2.52003972" z3="6.10651056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78447116" y3="2.67905542" z3="7.81798198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.5162911" y3="0.9773052" z3="7.33685394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.44187749" y3="0.20078606" z3="6.54953282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.73188592" y3="0.44522529" z3="8.28118706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.1776609" y3="1.69594499" z3="7.45502498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.81271849" y3="2.52623922" z3="6.62469659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.73894637" y3="1.71215391" z3="8.48386706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-3.9456,1.1679,3.642;-4.6287,1.8403,3.0887;-3.7397,1.6237,4.6257;-4.4533,.205,3.8208;-2.6414,.9609,2.8741;-2.1203,1.9353,2.7875;-2.8647,.6384,1.837;-1.6891,-.0609,3.5083;-.7784,-.1116,2.8808;-2.1659,-1.0569,3.4831;-1.3063,.2271,4.964;-1.4171,1.304,5.2035;-.2404,-.0141,5.1337;-2.1358,-.557,6.0028;-2.3857,-1.148,8.4521;-3.3405,-1.5786,8.0996;-2.6216,-.538,9.3521;-1.4714,-2.3039,8.8982;-1.9564,-2.86,9.7289;-.5347,-1.8808,9.3126;-1.1415,-3.28,7.7681;-.547,-2.7479,7.0031;-2.0797,-3.5606,7.2575;-.3998,-4.5456,8.2073;-.2784,-5.2103,7.3309;-1.0234,-5.1063,8.9315;.9747,-4.2888,8.8259;1.6115,-3.7048,8.1362;.8956,-3.7152,9.7659;1.4999,-5.2345,9.0539;-3.0636,-1.3035,5.6109;-1.8332,-.2901,7.35;-.9127,.2707,7.5611;-6.9794,1.22,6.7507;-6.8787,.5092,5.9109;-7.7921,1.9279,6.5035;-7.2948,.6396,7.6379;-5.6574,1.941,7.0014;-5.3731,2.52,6.1065;-5.7845,2.6791,7.818;-4.5163,.9773,7.3369;-4.4419,.2008,6.5495;-4.7319,.4452,8.2812;-3.1777,1.6959,7.455;-2.8127,2.5262,6.6247;-2.7389,1.7122,8.4839;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726222662206</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">0.000220094715 0.000045129364 0.004916207547 0.001822356717</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002044574311 0.001363049541</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.003762597 0.000059014 0.000171584 0.000269748 0.000463414 0.000567932 0.001033869 0.001118170 0.001539630 0.001737870 0.001941632 0.002969165 0.003782592 0.004042768 0.004404037 0.005924509 0.006236865 0.006726090 0.007098338 0.007894087 0.009941010 0.012731320 0.014608884 0.016892478 0.017873409 0.020181051 0.022362178 0.024283132 0.026464175 0.027795296 0.032950679 0.033382648 0.034361989 0.035000995 0.037712396 0.042185143 0.043782066 0.045566838 0.045950564 0.049313743 0.051180208 0.051914509 0.052108416 0.052540191 0.053791485 0.054770034 0.057249175 0.058441576 0.066835146 0.069289085 0.071012798 0.072294934 0.074036394 0.076052393 0.077332069 0.078376785 0.079085766 0.082451132 0.084951348 0.090304476 0.091440352 0.094599268 0.099566889 0.107034055 0.107493193 0.109038053 0.113171359 0.113390675 0.116194931 0.129075413 0.131823271 0.136527429 0.137929993 0.144516121 0.146666888 0.151623150 0.158832997 0.168569057 0.171897773 0.174518780 0.177503515 0.183251836 0.193716365 0.205704756 0.212396422 0.214095331 0.220457371 0.239222774 0.253861341 0.257412288 0.297602060 0.310740298 0.351908926 0.372005557 0.408772184 0.449399558 0.506754019 0.533471473 0.568479401 0.602092309 0.613883497 0.630875301 0.662544864 0.742383652 0.746708231 0.750361037 0.750716234 0.769791549 0.775149238 0.776061870 0.785177373 0.786813400 0.788430511 0.802892585 0.805555180 0.812484555 0.816287221 0.847386847 0.848811270 0.852092227 0.855443927 0.862789745 0.880054691 0.890251747 0.895217718 0.905238594 0.911820324 0.918194086 0.919904993 0.963710273 1.362128503 1.477561700</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.94639021" y3="1.16949826" z3="3.64392327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.62893889" y3="1.84296292" z3="3.09114607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.73897227" y3="1.62502218" z3="4.6274138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.45566428" y3="0.20742915" z3="3.82311786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64316391" y3="0.96047267" z3="2.87496407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12083263" y3="1.93412598" z3="2.78736738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.86775844" y3="0.63764732" z3="1.8382221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.69173639" y3="-0.0621799" z3="3.5090214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.7817086" y3="-0.11487399" z3="2.88055346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.17009801" y3="-1.05751822" z3="3.48526337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.3070094" y3="0.22641655" z3="4.96407653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.41712386" y3="1.30338414" z3="5.20334841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.24098709" y3="-0.01511369" z3="5.13261044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.13538319" y3="-0.55717589" z3="6.00420654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.38375495" y3="-1.14668543" z3="8.45383923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.3389981" y3="-1.5770866" z3="8.10245976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61853611" y3="-0.5366866" z3="9.35400808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.46946406" y3="-2.30293799" z3="8.89883928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95426983" y3="-2.85995816" z3="9.72891568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53279012" y3="-1.88039849" z3="9.31357685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.13973382" y3="-3.27755369" z3="7.76765012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54382935" y3="-2.74489737" z3="7.00433051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.07771052" y3="-3.55571687" z3="7.25540341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.40019866" y3="-4.54501928" z3="8.20534372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.27809041" y3="-5.20783211" z3="7.32793914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.02538282" y3="-5.10668998" z3="8.92730016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.97338685" y3="-4.29106622" z3="8.8266504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.61149125" y3="-3.70590515" z3="8.1394776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.89330293" y3="-3.71984567" z3="9.76772026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.49742378" y3="-5.23775362" z3="9.05331103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.06296121" y3="-1.30471905" z3="5.61358394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.83235337" y3="-0.28898548" z3="7.35103179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.91208014" y3="0.27262248" z3="7.56128105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.97822025" y3="1.21818905" z3="6.74731651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.87593183" y3="0.50827169" z3="5.90710979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.79168193" y3="1.92537753" z3="6.49977047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29382483" y3="0.63648891" z3="7.63354321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.65720785" y3="1.94058383" z3="6.99989163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.37246766" y3="2.52012818" z3="6.10516176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78534315" y3="2.67826607" z3="7.81644295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51596649" y3="0.97744992" z3="7.33624511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.44103824" y3="0.20112394" z3="6.54909052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.73209883" y3="0.44540041" z3="8.28037912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17766748" y3="1.69650722" z3="7.4553339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.81224962" y3="2.52682766" z3="6.6253111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.73995482" y3="1.71285963" z3="8.48439546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-3.9464,1.1695,3.6439;-4.6289,1.843,3.0911;-3.739,1.625,4.6274;-4.4557,.2074,3.8231;-2.6432,.9605,2.875;-2.1208,1.9341,2.7874;-2.8678,.6376,1.8382;-1.6917,-.0622,3.509;-.7817,-.1149,2.8806;-2.1701,-1.0575,3.4853;-1.307,.2264,4.9641;-1.4171,1.3034,5.2033;-.241,-.0151,5.1326;-2.1354,-.5572,6.0042;-2.3838,-1.1467,8.4538;-3.339,-1.5771,8.1025;-2.6185,-.5367,9.354;-1.4695,-2.3029,8.8988;-1.9543,-2.86,9.7289;-.5328,-1.8804,9.3136;-1.1397,-3.2776,7.7677;-.5438,-2.7449,7.0043;-2.0777,-3.5557,7.2554;-.4002,-4.545,8.2053;-.2781,-5.2078,7.3279;-1.0254,-5.1067,8.9273;.9734,-4.2911,8.8267;1.6115,-3.7059,8.1395;.8933,-3.7198,9.7677;1.4974,-5.2378,9.0533;-3.063,-1.3047,5.6136;-1.8324,-.289,7.351;-.9121,.2726,7.5613;-6.9782,1.2182,6.7473;-6.8759,.5083,5.9071;-7.7917,1.9254,6.4998;-7.2938,.6365,7.6335;-5.6572,1.9406,6.9999;-5.3725,2.5201,6.1052;-5.7853,2.6783,7.8164;-4.516,.9774,7.3362;-4.441,.2011,6.5491;-4.7321,.4454,8.2804;-3.1777,1.6965,7.4553;-2.8122,2.5268,6.6253;-2.74,1.7129,8.4844;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726222920001</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">0.000264299963 0.000051584649 0.009091848909 0.002622361945</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001702610909 0.001135073939</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.003755213 -0.000022208 0.000139370 0.000187114 0.000441564 0.000608707 0.001078306 0.001139407 0.001519091 0.001730250 0.001932708 0.002951500 0.003782427 0.004058180 0.004409155 0.005915171 0.006240188 0.006731534 0.007091283 0.007888941 0.009942065 0.012728767 0.014613451 0.016900649 0.017872069 0.020183072 0.022367953 0.024288006 0.026463851 0.027798077 0.032950866 0.033410301 0.034370319 0.035000434 0.037712212 0.042182312 0.043782436 0.045566699 0.045950989 0.049319283 0.051181610 0.051919275 0.052109622 0.052544702 0.053791157 0.054770128 0.057252771 0.058442372 0.066937915 0.069319157 0.071017808 0.072304533 0.074036163 0.076060100 0.077331713 0.078377376 0.079084877 0.082476360 0.084949576 0.090305738 0.091443071 0.094599685 0.099566373 0.107034406 0.107495783 0.109039081 0.113177637 0.113399659 0.116195415 0.129075968 0.131835144 0.136529311 0.137936147 0.144521411 0.146709983 0.151632407 0.158851213 0.168577373 0.171900285 0.174523518 0.177516470 0.183254117 0.193724010 0.205764287 0.212461504 0.214104362 0.220472959 0.239335919 0.253963848 0.257413933 0.297621385 0.310744658 0.351914361 0.372023725 0.408776548 0.449406323 0.506754885 0.533477871 0.568483848 0.602092396 0.613923393 0.630876871 0.662545699 0.742384418 0.746734127 0.750361466 0.750731794 0.769793660 0.775166019 0.776071618 0.785203524 0.786827014 0.788453076 0.802893751 0.805556646 0.812517325 0.816289869 0.847401045 0.848822747 0.852100495 0.855461794 0.862917585 0.880178972 0.890257108 0.895254724 0.905253264 0.911822883 0.918204067 0.919939275 0.963719483 1.362154706 1.477573794</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.94763948" y3="1.17389332" z3="3.64558075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.62804634" y3="1.85066079" z3="3.09423018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.73850183" y3="1.62711286" z3="4.62970722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.46049885" y3="0.21344249" z3="3.82286843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64540559" y3="0.96172858" z3="2.87589791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12082689" y3="1.93411481" z3="2.78816874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.87138759" y3="0.63963822" z3="1.83929414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.69613473" y3="-0.06329464" z3="3.50935012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.7870605" y3="-0.11906878" z3="2.87983532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.17733169" y3="-1.05728772" z3="3.48696906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.30891849" y3="0.22512257" z3="4.96374255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.41825432" y3="1.30210305" z3="5.20334104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.24276113" y3="-0.01691222" z3="5.13063866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.13586504" y3="-0.55809875" z3="6.00521031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.38143336" y3="-1.14542782" z3="8.45571836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.33713869" y3="-1.57632767" z3="8.10621559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61485958" y3="-0.53509235" z3="9.35598566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.46614888" y3="-2.30118609" z3="8.89965468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95005812" y3="-2.85827084" z3="9.73035821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52903621" y3="-1.87838717" z3="9.31338313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.13733968" y3="-3.27595193" z3="7.76802644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.53976423" y3="-2.74416671" z3="7.00513368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.07549595" y3="-3.55220829" z3="7.25503814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.40057105" y3="-4.54485145" z3="8.20583009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.27985611" y3="-5.20840275" z3="7.32834058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.02747334" y3="-5.10489794" z3="8.92803262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.97373921" y3="-4.29366029" z3="8.82721675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.61431575" y3="-3.71120118" z3="8.13935983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.89490662" y3="-3.72070042" z3="9.76781299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.49491605" y3="-5.24164182" z3="9.05513246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.06294197" y3="-1.30697102" z3="5.6160952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.83231519" y3="-0.28785477" z3="7.35164307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.91220948" y3="0.27454911" z3="7.56038153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.97666992" y3="1.21690276" z3="6.74038595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.87072613" y3="0.50857599" z3="5.89906458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.78970191" y3="1.92406693" z3="6.49132762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29520407" y3="0.63350407" z3="7.62445136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.65687852" y3="1.93917243" z3="6.99885178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.36936276" y3="2.52057028" z3="6.10639262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78835752" y3="2.67507058" z3="7.81658661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51602935" y3="0.97610551" z3="7.33673435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.44058266" y3="0.19899256" z3="6.55011808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.73292711" y3="0.44449804" z3="8.28112492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17748137" y3="1.69494915" z3="7.4563142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.81202603" y3="2.52573379" z3="6.62649618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.74062481" y3="1.71181095" z3="8.48584655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-3.9476,1.1739,3.6456;-4.628,1.8507,3.0942;-3.7385,1.6271,4.6297;-4.4605,.2134,3.8229;-2.6454,.9617,2.8759;-2.1208,1.9341,2.7882;-2.8714,.6396,1.8393;-1.6961,-.0633,3.5094;-.7871,-.1191,2.8798;-2.1773,-1.0573,3.487;-1.3089,.2251,4.9637;-1.4183,1.3021,5.2033;-.2428,-.0169,5.1306;-2.1359,-.5581,6.0052;-2.3814,-1.1454,8.4557;-3.3371,-1.5763,8.1062;-2.6149,-.5351,9.356;-1.4661,-2.3012,8.8997;-1.9501,-2.8583,9.7304;-.529,-1.8784,9.3134;-1.1373,-3.276,7.768;-.5398,-2.7442,7.0051;-2.0755,-3.5522,7.255;-.4006,-4.5449,8.2058;-.2799,-5.2084,7.3283;-1.0275,-5.1049,8.928;.9737,-4.2937,8.8272;1.6143,-3.7112,8.1394;.8949,-3.7207,9.7678;1.4949,-5.2416,9.0551;-3.0629,-1.307,5.6161;-1.8323,-.2879,7.3516;-.9122,.2745,7.5604;-6.9767,1.2169,6.7404;-6.8707,.5086,5.8991;-7.7897,1.9241,6.4913;-7.2952,.6335,7.6245;-5.6569,1.9392,6.9989;-5.3694,2.5206,6.1064;-5.7884,2.6751,7.8166;-4.516,.9761,7.3367;-4.4406,.199,6.5501;-4.7329,.4445,8.2811;-3.1775,1.6949,7.4563;-2.812,2.5257,6.6265;-2.7406,1.7118,8.4858;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726222362694</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">0.000252079565 0.000070122016 0.018847422879 0.003824494193</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001785150650 0.001190100433</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.003744237 -0.000189087 -0.000004781 0.000210421 0.000444768 0.000655627 0.001060163 0.001279934 0.001518860 0.001722647 0.001926934 0.002941630 0.003753303 0.004060819 0.004411492 0.005906350 0.006248255 0.006732283 0.007081781 0.007884501 0.009948746 0.012734372 0.014614372 0.016904528 0.017874277 0.020188040 0.022371767 0.024296937 0.026463225 0.027792832 0.032950372 0.033421434 0.034370082 0.034998507 0.037712335 0.042177741 0.043782427 0.045563851 0.045951235 0.049315979 0.051181666 0.051921862 0.052109349 0.052532275 0.053791265 0.054771861 0.057254507 0.058443695 0.067019480 0.069341042 0.071020579 0.072309495 0.074033642 0.076065840 0.077333192 0.078398844 0.079086203 0.082488244 0.084947541 0.090305809 0.091439782 0.094599768 0.099563327 0.107034708 0.107496493 0.109039669 0.113173460 0.113405310 0.116195379 0.129076096 0.131847937 0.136530451 0.137932324 0.144502677 0.146701799 0.151636004 0.158881157 0.168576066 0.171910746 0.174525958 0.177529077 0.183253919 0.193745266 0.205822884 0.212498571 0.214113799 0.220483621 0.239401296 0.254046698 0.257421973 0.297653452 0.310774494 0.351937236 0.372028892 0.408782475 0.449410757 0.506754094 0.533489267 0.568491119 0.602095429 0.613951503 0.630877047 0.662546258 0.742388044 0.746745866 0.750359792 0.750731907 0.769795048 0.775172567 0.776073606 0.785237619 0.786833651 0.788467804 0.802895022 0.805557428 0.812542752 0.816284161 0.847404533 0.848827195 0.852102694 0.855483584 0.862913614 0.880264827 0.890260696 0.895258013 0.905247740 0.911823197 0.918208758 0.919981328 0.963725254 1.362167171 1.477581685</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.94847539" y3="1.17487044" z3="3.64397352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.62968937" y3="1.85078824" z3="3.09257471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.73885681" y3="1.62893556" z3="4.62769208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.46067164" y3="0.21421797" z3="3.82236014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64673511" y3="0.96292077" z3="2.87335168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.1226073" y3="1.93554111" z3="2.78471928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.87342021" y3="0.64022462" z3="1.83700388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.69651459" y3="-0.06146718" z3="3.5064728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.78765381" y3="-0.11652916" z3="2.87658603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.17703005" y3="-1.05582504" z3="3.48411903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.30890537" y3="0.22703865" z3="4.96081052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.4189306" y3="1.30392357" z3="5.20071005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.24249982" y3="-0.01419369" z3="5.12736364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.13500677" y3="-0.55676402" z3="6.00248661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.37965237" y3="-1.14423949" z3="8.45315929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.33540018" y3="-1.57545183" z3="8.1038147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61319108" y3="-0.53378173" z3="9.35346906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.46409619" y3="-2.29985846" z3="8.89721997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.94864974" y3="-2.85751259" z3="9.72706355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52757017" y3="-1.87702578" z3="9.31231714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.13351021" y3="-3.27396047" z3="7.76549871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.53189105" y3="-2.74266259" z3="7.00563583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.07038902" y3="-3.54739327" z3="7.2485892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.40125623" y3="-4.54510554" z3="8.20450055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.2744074" y3="-5.20509549" z3="7.32581652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.03366516" y3="-5.10729784" z3="8.91956421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.96792607" y3="-4.29764905" z3="8.83776268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.61279164" y3="-3.71142257" z3="8.15820725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.88179182" y3="-3.73030432" z3="9.78047284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.48760143" y3="-5.24645688" z3="9.06484683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.06196685" y3="-1.30582444" z3="5.61376364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.83122176" y3="-0.28626418" z3="7.34898524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.91077398" y3="0.27575872" z3="7.55732245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.97689794" y3="1.21386815" z3="6.74655226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.87269963" y3="0.5042865" z3="5.90636697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.79085606" y3="1.92008017" z3="6.49822905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29317609" y3="0.63189218" z3="7.63221484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.6567027" y3="1.9373611" z3="7.00082705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.37183678" y3="2.51791073" z3="6.10703845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78672812" y3="2.67423569" z3="7.81809155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51450992" y3="0.97511099" z3="7.3367738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.43982911" y3="0.19811667" z3="6.5498572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.72960346" y3="0.44323074" z3="8.28145067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17598781" y3="1.69438277" z3="7.45444481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.81222746" y3="2.52550028" z3="6.62404994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.73838647" y3="1.71234626" z3="8.483758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-3.9485,1.1749,3.644;-4.6297,1.8508,3.0926;-3.7389,1.6289,4.6277;-4.4607,.2142,3.8224;-2.6467,.9629,2.8734;-2.1226,1.9355,2.7847;-2.8734,.6402,1.837;-1.6965,-.0615,3.5065;-.7877,-.1165,2.8766;-2.177,-1.0558,3.4841;-1.3089,.227,4.9608;-1.4189,1.3039,5.2007;-.2425,-.0142,5.1274;-2.135,-.5568,6.0025;-2.3797,-1.1442,8.4532;-3.3354,-1.5755,8.1038;-2.6132,-.5338,9.3535;-1.4641,-2.2999,8.8972;-1.9486,-2.8575,9.7271;-.5276,-1.877,9.3123;-1.1335,-3.274,7.7655;-.5319,-2.7427,7.0056;-2.0704,-3.5474,7.2486;-.4013,-4.5451,8.2045;-.2744,-5.2051,7.3258;-1.0337,-5.1073,8.9196;.9679,-4.2976,8.8378;1.6128,-3.7114,8.1582;.8818,-3.7303,9.7805;1.4876,-5.2465,9.0648;-3.062,-1.3058,5.6138;-1.8312,-.2863,7.349;-.9108,.2758,7.5573;-6.9769,1.2139,6.7466;-6.8727,.5043,5.9064;-7.7909,1.9201,6.4982;-7.2932,.6319,7.6322;-5.6567,1.9374,7.0008;-5.3718,2.5179,6.107;-5.7867,2.6742,7.8181;-4.5145,.9751,7.3368;-4.4398,.1981,6.5499;-4.7296,.4432,8.2815;-3.176,1.6944,7.4544;-2.8122,2.5255,6.624;-2.7384,1.7123,8.4838;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726221911845</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">0.000316565916 0.000093060995 0.021608724151 0.005541264163</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">-0.003757403 -0.000111361 0.000083697 0.000207796 0.000444307 0.000653744 0.001085998 0.001342888 0.001523734 0.001739709 0.001928212 0.002940195 0.003748246 0.004061735 0.004413552 0.005905281 0.006247852 0.006733935 0.007081875 0.007883793 0.009948422 0.012734061 0.014614939 0.016905621 0.017875033 0.020188035 0.022371188 0.024298221 0.026463199 0.027794284 0.032950242 0.033423932 0.034374442 0.034998520 0.037712178 0.042177320 0.043782344 0.045563825 0.045951240 0.049316465 0.051181811 0.051925876 0.052109743 0.052533081 0.053791135 0.054772827 0.057254783 0.058445961 0.067013163 0.069335807 0.071021859 0.072311082 0.074039877 0.076071542 0.077336695 0.078395141 0.079085583 0.082498099 0.084947353 0.090307060 0.091439853 0.094600370 0.099567168 0.107034723 0.107496614 0.109039907 0.113173478 0.113406983 0.116195415 0.129076123 0.131846920 0.136530497 0.137932624 0.144502897 0.146703326 0.151636822 0.158880962 0.168577198 0.171913848 0.174526244 0.177529546 0.183254086 0.193780201 0.205827140 0.212516061 0.214118196 0.220483886 0.239434284 0.254024883 0.257424758 0.297688257 0.310797283 0.351949920 0.372029555 0.408798581 0.449413439 0.506754661 0.533494899 0.568492937 0.602096617 0.613951033 0.630877318 0.662546376 0.742389184 0.746746844 0.750368551 0.750733156 0.769798046 0.775185089 0.776097330 0.785262728 0.786835998 0.788473485 0.802895978 0.805557841 0.812542665 0.816285092 0.847406009 0.848830801 0.852103265 0.855485765 0.862931968 0.880271326 0.890262707 0.895262864 0.905255647 0.911823233 0.918228222 0.919988459 0.963725455 1.362170254 1.477583097</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.94788515" y3="1.17091829" z3="3.63979407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.63213084" y3="1.84266134" z3="3.08708382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.74097282" y3="1.62730421" z3="4.62293517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.45491334" y3="0.20789931" z3="3.81965396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64467565" y3="0.96426716" z3="2.87020698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12408138" y3="1.93876397" z3="2.78263014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.86919166" y3="0.64140819" z3="1.83354212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.6911637" y3="-0.05704653" z3="3.5032741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.78141097" y3="-0.10787595" z3="2.87427952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16784346" y3="-1.05315019" z3="3.47922286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.30608551" y3="0.23141866" z3="4.95824502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.41808157" y3="1.30806529" z3="5.19802594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.23953372" y3="-0.00822463" z3="5.1260589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.13260353" y3="-0.55401819" z3="5.99841019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.38016169" y3="-1.14464623" z3="8.44774701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.33387857" y3="-1.57674936" z3="8.09487829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61758867" y3="-0.53504964" z3="9.34732743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.46544207" y3="-2.29958621" z3="8.89478223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95323768" y3="-2.85881986" z3="9.72155502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53145685" y3="-1.87672789" z3="9.31479738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.12902289" y3="-3.27176834" z3="7.76365901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.52099471" y3="-2.7403116" z3="7.00906849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.06284867" y3="-3.54180971" z3="7.23970729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.40339796" y3="-4.54584604" z3="8.20585984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.27502241" y3="-5.2074033" z3="7.32764821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.0422998" y3="-5.10511909" z3="8.91831875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.96451471" y3="-4.30358886" z3="8.84554423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.61834523" y3="-3.72388945" z3="8.16710226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.87644177" y3="-3.73129535" z3="9.78609049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.4768581" y3="-5.25552629" z3="9.0786392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.0596583" y3="-1.30223942" z3="5.60782054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.82916103" y3="-0.28628515" z3="7.34529452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.9091863" y3="0.27587689" z3="7.55550735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.98100114" y3="1.21182991" z3="6.76235298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.88300579" y3="0.49720642" z3="5.92556727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.79648411" y3="1.9168462" z3="6.51566476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29080111" y3="0.63483154" z3="7.65382357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.65915236" y3="1.93662287" z3="7.00314073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.38130853" y3="2.51360277" z3="6.10450166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78264926" y3="2.67681022" z3="7.81815104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51455129" y3="0.97592009" z3="7.33497362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.4402714" y3="0.19997794" z3="6.54711125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.72613255" y3="0.44297344" z3="8.27971457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17746275" y3="1.69785512" z3="7.45049271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.81562788" y3="2.52849291" z3="6.61917105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.73774953" y3="1.71588077" z3="8.47851269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-3.9479,1.1709,3.6398;-4.6321,1.8427,3.0871;-3.741,1.6273,4.6229;-4.4549,.2079,3.8197;-2.6447,.9643,2.8702;-2.1241,1.9388,2.7826;-2.8692,.6414,1.8335;-1.6912,-.057,3.5033;-.7814,-.1079,2.8743;-2.1678,-1.0532,3.4792;-1.3061,.2314,4.9582;-1.4181,1.3081,5.198;-.2395,-.0082,5.1261;-2.1326,-.554,5.9984;-2.3802,-1.1446,8.4477;-3.3339,-1.5767,8.0949;-2.6176,-.535,9.3473;-1.4654,-2.2996,8.8948;-1.9532,-2.8588,9.7216;-.5315,-1.8767,9.3148;-1.129,-3.2718,7.7637;-.521,-2.7403,7.0091;-2.0628,-3.5418,7.2397;-.4034,-4.5458,8.2059;-.275,-5.2074,7.3276;-1.0423,-5.1051,8.9183;.9645,-4.3036,8.8455;1.6183,-3.7239,8.1671;.8764,-3.7313,9.7861;1.4769,-5.2555,9.0786;-3.0597,-1.3022,5.6078;-1.8292,-.2863,7.3453;-.9092,.2759,7.5555;-6.981,1.2118,6.7624;-6.883,.4972,5.9256;-7.7965,1.9168,6.5157;-7.2908,.6348,7.6538;-5.6592,1.9366,7.0031;-5.3813,2.5136,6.1045;-5.7826,2.6768,7.8182;-4.5146,.9759,7.335;-4.4403,.2,6.5471;-4.7261,.443,8.2797;-3.1775,1.6979,7.4505;-2.8156,2.5285,6.6192;-2.7377,1.7159,8.4785;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726219878548</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">0.000612772867 0.000155179803 0.040659834721 0.007999050723</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">-0.003763170 -0.000443242 0.000113588 0.000229098 0.000444728 0.000657316 0.001074218 0.001439925 0.001666539 0.001773403 0.001936091 0.002941435 0.003747553 0.004064680 0.004414935 0.005904309 0.006251384 0.006738429 0.007084704 0.007882189 0.009957157 0.012733542 0.014620015 0.016912279 0.017879789 0.020198132 0.022374844 0.024302294 0.026463234 0.027796828 0.032950168 0.033431974 0.034376968 0.034998981 0.037714816 0.042177269 0.043782370 0.045563901 0.045951227 0.049316651 0.051182901 0.051932214 0.052109889 0.052533544 0.053791330 0.054772765 0.057255552 0.058460860 0.067004452 0.069340374 0.071023901 0.072312450 0.074046573 0.076079226 0.077354830 0.078393407 0.079097032 0.082499695 0.084947619 0.090308297 0.091447732 0.094603642 0.099571160 0.107036129 0.107497306 0.109043950 0.113173788 0.113408792 0.116195588 0.129076902 0.131848058 0.136530917 0.137938431 0.144505072 0.146704174 0.151637206 0.158881722 0.168579457 0.171916873 0.174525822 0.177536271 0.183254616 0.193906086 0.205831002 0.212551662 0.214134549 0.220495928 0.239454507 0.254026244 0.257433272 0.297767874 0.310847982 0.352029809 0.372044942 0.408845800 0.449426544 0.506754856 0.533495448 0.568493078 0.602098521 0.613956041 0.630879291 0.662547317 0.742392707 0.746751853 0.750402217 0.750767129 0.769813425 0.775188458 0.776109676 0.785280425 0.786838286 0.788479324 0.802900834 0.805563514 0.812554139 0.816285418 0.847407343 0.848837103 0.852103514 0.855494132 0.862935474 0.880271105 0.890263218 0.895264716 0.905258591 0.911823981 0.918243486 0.919989760 0.963725728 1.362172882 1.477588920</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.95108936" y3="1.17262894" z3="3.63776931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.63556345" y3="1.84545383" z3="3.08642094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.7432061" y3="1.62776451" z3="4.62132792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.45857459" y3="0.20948054" z3="3.81664377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64850387" y3="0.96645545" z3="2.86689692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12786208" y3="1.94106789" z3="2.77953652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.87409065" y3="0.64438959" z3="1.83016664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.69452019" y3="-0.05547714" z3="3.49850472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.78591603" y3="-0.1071094" z3="2.86788594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.1719804" y3="-1.05130662" z3="3.47574104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.30658438" y3="0.23305838" z3="4.95272694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.41860354" y3="1.30968962" z3="5.19267457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.23955998" y3="-0.00615198" z3="5.11822694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.13046206" y3="-0.5530456" z3="5.99470449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.37373835" y3="-1.14158841" z3="8.44515547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.32917088" y3="-1.57345333" z3="8.09481462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.60878878" y3="-0.53035654" z3="9.34498239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.45881636" y3="-2.2969978" z3="8.89110379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.94824206" y3="-2.85751641" z3="9.71647278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52492445" y3="-1.87437008" z3="9.3134239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.11946881" y3="-3.26755539" z3="7.75789622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.50153842" y3="-2.73690946" z3="7.01022905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.05070036" y3="-3.52988844" z3="7.22477646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.4041194" y3="-4.54662979" z3="8.20081233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.26159335" y3="-5.19877405" z3="7.31899851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.05482658" y3="-5.11181398" z3="8.89679245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.95145103" y3="-4.31213319" z3="8.86698915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.61301224" y3="-3.72237146" z3="8.20776209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.84674747" y3="-3.75402282" z3="9.8130337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.46191548" y3="-5.26448943" z3="9.09694509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.0572697" y3="-1.30266381" z3="5.60582406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.8246125" y3="-0.28463543" z3="7.34063944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.9055345" y3="0.2797183" z3="7.54897365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.98105588" y3="1.20670149" z3="6.77012158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.88384237" y3="0.49197753" z3="5.93326402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.7989989" y3="1.90990265" z3="6.52558397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.28743609" y3="0.62957393" z3="7.66229565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.65962915" y3="1.93378318" z3="7.00699291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.3855556" y3="2.51128391" z3="6.10787062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78203561" y3="2.67345702" z3="7.82274684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51211965" y3="0.97493751" z3="7.33448246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.43863969" y3="0.20061215" z3="6.54528773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.72031844" y3="0.44009133" z3="8.27879279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17658778" y3="1.69968768" z3="7.44703637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.81738064" y3="2.52992215" z3="6.61443648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.73363408" y3="1.7180792" z3="8.474125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-3.9511,1.1726,3.6378;-4.6356,1.8455,3.0864;-3.7432,1.6278,4.6213;-4.4586,.2095,3.8166;-2.6485,.9665,2.8669;-2.1279,1.9411,2.7795;-2.8741,.6444,1.8302;-1.6945,-.0555,3.4985;-.7859,-.1071,2.8679;-2.172,-1.0513,3.4757;-1.3066,.2331,4.9527;-1.4186,1.3097,5.1927;-.2396,-.0062,5.1182;-2.1305,-.553,5.9947;-2.3737,-1.1416,8.4452;-3.3292,-1.5735,8.0948;-2.6088,-.5304,9.345;-1.4588,-2.297,8.8911;-1.9482,-2.8575,9.7165;-.5249,-1.8744,9.3134;-1.1195,-3.2676,7.7579;-.5015,-2.7369,7.0102;-2.0507,-3.5299,7.2248;-.4041,-4.5466,8.2008;-.2616,-5.1988,7.319;-1.0548,-5.1118,8.8968;.9515,-4.3121,8.867;1.613,-3.7224,8.2078;.8467,-3.754,9.813;1.4619,-5.2645,9.0969;-3.0573,-1.3027,5.6058;-1.8246,-.2846,7.3406;-.9055,.2797,7.549;-6.9811,1.2067,6.7701;-6.8838,.492,5.9333;-7.799,1.9099,6.5256;-7.2874,.6296,7.6623;-5.6596,1.9338,7.007;-5.3856,2.5113,6.1079;-5.782,2.6735,7.8227;-4.5121,.9749,7.3345;-4.4386,.2006,6.5453;-4.7203,.4401,8.2788;-3.1766,1.6997,7.447;-2.8174,2.5299,6.6144;-2.7336,1.7181,8.4741;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726214849086</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">0.000900726226 0.000225565312 0.040083276890 0.008430346276</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">-0.003764667 -0.000087178 0.000118959 0.000228612 0.000450888 0.000662402 0.001076641 0.001441388 0.001698558 0.001828751 0.001977690 0.002944923 0.003749930 0.004069589 0.004423199 0.005904205 0.006255049 0.006745022 0.007084777 0.007884828 0.009960436 0.012736699 0.014624897 0.016924008 0.017889769 0.020216791 0.022378725 0.024302734 0.026463529 0.027803894 0.032950308 0.033432126 0.034378519 0.034999199 0.037717340 0.042177896 0.043782403 0.045565100 0.045951556 0.049319200 0.051184113 0.051934946 0.052109917 0.052539134 0.053791461 0.054774425 0.057255518 0.058465244 0.067004830 0.069347855 0.071027592 0.072316453 0.074053961 0.076088505 0.077404669 0.078393560 0.079109559 0.082499489 0.084947983 0.090310112 0.091456633 0.094609143 0.099587405 0.107038303 0.107498988 0.109054916 0.113173769 0.113408855 0.116195618 0.129077672 0.131848666 0.136533759 0.137951689 0.144506358 0.146703954 0.151639260 0.158885044 0.168585539 0.171917030 0.174526921 0.177544974 0.183254940 0.194116430 0.205840290 0.212568728 0.214139715 0.220502431 0.239467136 0.254027387 0.257437257 0.297908284 0.310946555 0.352157073 0.372065877 0.408949268 0.449449112 0.506755243 0.533495767 0.568497200 0.602101090 0.613968983 0.630879718 0.662547401 0.742398638 0.746757747 0.750460233 0.750866811 0.769857504 0.775190657 0.776119302 0.785323998 0.786851230 0.788480012 0.802921995 0.805580393 0.812567642 0.816304757 0.847407223 0.848837881 0.852103782 0.855501887 0.862944654 0.880277455 0.890263788 0.895264912 0.905290578 0.911824169 0.918250764 0.919992018 0.963743615 1.362177993 1.477588890</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.94835474" y3="1.16928846" z3="3.64060259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.63251382" y3="1.84132585" z3="3.08806877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.74153485" y3="1.62528901" z3="4.62395597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.45548862" y3="0.20616929" z3="3.81998466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64501668" y3="0.9629604" z3="2.87113543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.1245824" y3="1.93761544" z3="2.7836625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.86940951" y3="0.64010453" z3="1.83440454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.69136502" y3="-0.05817745" z3="3.50437701">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-0.78165202" y3="-0.10907128" z3="2.87534759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.1679579" y3="-1.05435006" z3="3.4806679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.3061705" y3="0.23072492" z3="4.95922134">
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                        </atom>
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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>
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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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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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>
                        </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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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">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>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17725642" y3="1.69817184" z3="7.45137375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.81520514" y3="2.52847679" z3="6.61987411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.7371442" y3="1.71606752" z3="8.47948067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-3.9484,1.1693,3.6406;-4.6325,1.8413,3.0881;-3.7415,1.6253,4.624;-4.4555,.2062,3.82;-2.645,.963,2.8711;-2.1246,1.9376,2.7837;-2.8694,.6401,1.8344;-1.6914,-.0582,3.5044;-.7817,-.1091,2.8753;-2.168,-1.0544,3.4807;-1.3062,.2307,4.9592;-1.418,1.3075,5.1987;-.2396,-.009,5.127;-2.1326,-.5543,5.9998;-2.3792,-1.1438,8.4496;-3.3344,-1.5749,8.0985;-2.6144,-.5335,9.3497;-1.4648,-2.2998,8.8951;-1.9517,-2.8582,9.7231;-.5293,-1.8774,9.3131;-1.1312,-3.2727,7.7632;-.5252,-2.7414,7.0068;-2.0662,-3.5435,7.2417;-.4033,-4.5458,8.2037;-.2735,-5.205,7.3246;-1.0402,-5.1077,8.9151;.9633,-4.3015,8.8438;1.613,-3.7164,8.1677;.8737,-3.7343,9.7865;1.4798,-5.2515,9.0729;-3.0596,-1.3029,5.6096;-1.8288,-.2861,7.3464;-.909,.2766,7.5561;-6.9799,1.2124,6.7589;-6.8804,.4995,5.9209;-7.7954,1.9177,6.5124;-7.2911,.6338,7.6486;-5.6586,1.9371,7.0032;-5.3791,2.5151,6.106;-5.784,2.6763,7.8189;-4.5143,.9763,7.3358;-4.4399,.2003,6.548;-4.7265,.4434,8.2804;-3.1773,1.6982,7.4514;-2.8152,2.5285,6.6199;-2.7371,1.7161,8.4795;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726222120923</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">0.000205332735 0.000050416385 0.032414326927 0.008651303183</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002191564825 0.001461043217</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.003760186 -0.000111989 0.000067660 0.000117718 0.000418262 0.000545599 0.001066216 0.001380893 0.001651417 0.001833295 0.001970197 0.002949254 0.003742402 0.004081142 0.004435192 0.005902971 0.006262174 0.006755092 0.007073265 0.007885381 0.009955632 0.012731003 0.014631406 0.016949379 0.017910606 0.020248302 0.022389555 0.024304073 0.026463620 0.027814250 0.032950389 0.033440980 0.034388969 0.034999581 0.037716404 0.042178554 0.043782292 0.045568080 0.045951867 0.049321234 0.051185889 0.051938715 0.052109944 0.052545498 0.053791909 0.054773145 0.057257516 0.058505184 0.067004679 0.069376016 0.071032621 0.072318099 0.074064693 0.076095882 0.077462235 0.078392992 0.079128062 0.082505239 0.084949265 0.090314813 0.091460590 0.094616139 0.099610215 0.107039771 0.107499961 0.109061014 0.113175319 0.113411608 0.116195718 0.129081350 0.131848637 0.136535681 0.137966473 0.144511547 0.146706209 0.151640228 0.158892503 0.168590538 0.171923294 0.174528665 0.177558413 0.183257394 0.194387698 0.205868364 0.212695705 0.214147095 0.220527438 0.239545689 0.254033839 0.257439259 0.298144319 0.311133214 0.352268097 0.372074561 0.409087008 0.449468261 0.506755928 0.533498173 0.568501423 0.602103840 0.613977097 0.630880594 0.662548564 0.742411354 0.746759497 0.750479638 0.750924839 0.769887267 0.775196417 0.776121691 0.785369278 0.786867981 0.788492579 0.802937884 0.805594214 0.812574944 0.816327489 0.847409076 0.848853749 0.852105893 0.855511460 0.862970468 0.880280997 0.890267038 0.895271384 0.905318154 0.911824892 0.918285459 0.919998699 0.963778655 1.362179521 1.477596486</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.95671402" y3="1.16116718" z3="3.64737008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.64252726" y3="1.83257487" z3="3.09569778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.74784722" y3="1.61802755" z3="4.63000044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.46340509" y3="0.19773589" z3="3.82837029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.65475762" y3="0.95519425" z3="2.87540831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13621085" y3="1.93070948" z3="2.78424392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.88117674" y3="0.62927714" z3="1.83995535">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-1.69769415" y3="-0.06260572" z3="3.50930885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.78950865" y3="-0.11387763" z3="2.87812358">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-2.17277136" y3="-1.05967296" z3="3.49002035">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a17" x3="-2.60154939" y3="-0.52881203" z3="9.35938773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.45724641" y3="-2.29606644" z3="8.89616574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.12596651" y3="-3.26242608" z3="7.75884899">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.4051264" y3="-4.54221527" z3="8.19189496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.27181051" y3="-5.19310756" z3="7.30684245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.04929432" y3="-5.10939313" z3="8.89310761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.95837425" y3="-4.3093281" z3="8.8442873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.6148744" y3="-3.71640705" z3="8.18028464">
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                        </atom>
                        <atom elementType="H" id="a29" x3="0.86395583" y3="-3.75434375" z3="9.79425683">
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                        </atom>
                        <atom elementType="H" id="a30" x3="1.47083171" y3="-5.26474022" z3="9.06370065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.05748606" y3="-1.3045214" z3="5.62030962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.82680629" y3="-0.27953784" z3="7.35239001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.90739408" y3="0.28459086" z3="7.55879822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.97230865" y3="1.21260939" z3="6.73684077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.86157879" y3="0.51050087" z3="5.89101829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.78785219" y3="1.91783466" z3="6.49095642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29018942" y3="0.62213364" z3="7.61623364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.65590478" y3="1.93882556" z3="7.00261939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.36795722" y3="2.52479347" z3="6.11328978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79218772" y3="2.67054551" z3="7.82339531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51241864" y3="0.9782982" z3="7.33923958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.43658357" y3="0.20130053" z3="6.55261205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.72664595" y3="0.4464126" z3="8.28406399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17527502" y3="1.69985987" z3="7.45609011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.81276487" y3="2.53004536" z3="6.62442563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.73744747" y3="1.71974627" z3="8.48515024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-3.9567,1.1612,3.6474;-4.6425,1.8326,3.0957;-3.7478,1.618,4.63;-4.4634,.1977,3.8284;-2.6548,.9552,2.8754;-2.1362,1.9307,2.7842;-2.8812,.6293,1.84;-1.6977,-.0626,3.5093;-.7895,-.1139,2.8781;-2.1728,-1.0597,3.49;-1.3092,.2311,4.9623;-1.4218,1.3083,5.1995;-.2419,-.0069,5.1282;-2.1318,-.5525,6.0067;-2.3723,-1.138,8.4576;-3.3294,-1.5675,8.1113;-2.6015,-.5288,9.3594;-1.4572,-2.2961,8.8962;-1.9424,-2.8588,9.7219;-.5214,-1.8764,9.3148;-1.126,-3.2624,7.7588;-.5164,-2.7287,7.0073;-2.061,-3.5253,7.2335;-.4051,-4.5422,8.1919;-.2718,-5.1931,7.3068;-1.0493,-5.1094,8.8931;.9584,-4.3093,8.8443;1.6149,-3.7164,8.1803;.864,-3.7543,9.7943;1.4708,-5.2647,9.0637;-3.0575,-1.3045,5.6203;-1.8268,-.2795,7.3524;-.9074,.2846,7.5588;-6.9723,1.2126,6.7368;-6.8616,.5105,5.891;-7.7879,1.9178,6.491;-7.2902,.6221,7.6162;-5.6559,1.9388,7.0026;-5.368,2.5248,6.1133;-5.7922,2.6705,7.8234;-4.5124,.9783,7.3392;-4.4366,.2013,6.5526;-4.7266,.4464,8.2841;-3.1753,1.6999,7.4561;-2.8128,2.53,6.6244;-2.7374,1.7197,8.4852;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726216823916</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">0.000663105337 0.000172010159 0.027135318752 0.008026402349</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">-0.003762300 -0.000106316 0.000106710 0.000210948 0.000428722 0.000579717 0.001065069 0.001383949 0.001656841 0.001830791 0.001969860 0.002952482 0.003741681 0.004081833 0.004440388 0.005902642 0.006266144 0.006756643 0.007074124 0.007886466 0.009961428 0.012731217 0.014631332 0.016958476 0.017914115 0.020255302 0.022389721 0.024302052 0.026464399 0.027814255 0.032952235 0.033440770 0.034389592 0.034999911 0.037716436 0.042178702 0.043782287 0.045568752 0.045952108 0.049324119 0.051187101 0.051937005 0.052110435 0.052547612 0.053791852 0.054773209 0.057259587 0.058510724 0.067004863 0.069374415 0.071032063 0.072320239 0.074066191 0.076096959 0.077464736 0.078394784 0.079141032 0.082503993 0.084951177 0.090314981 0.091462677 0.094616308 0.099610374 0.107039809 0.107502398 0.109062233 0.113175013 0.113411565 0.116195738 0.129081756 0.131848962 0.136535687 0.137969914 0.144512029 0.146705788 0.151646392 0.158891734 0.168591816 0.171923565 0.174528478 0.177561292 0.183258581 0.194434355 0.205874669 0.212714035 0.214148488 0.220529368 0.239552510 0.254033459 0.257438001 0.298187795 0.311176898 0.352282400 0.372079860 0.409136944 0.449471688 0.506756959 0.533502148 0.568502020 0.602104178 0.613979577 0.630880483 0.662551545 0.742428952 0.746760636 0.750501308 0.750935327 0.769909515 0.775196772 0.776132968 0.785370295 0.786874179 0.788493016 0.802939305 0.805598644 0.812582830 0.816337280 0.847408958 0.848854479 0.852108725 0.855513962 0.863005106 0.880283252 0.890267543 0.895287298 0.905320011 0.911828589 0.918295471 0.919997892 0.963785885 1.362180067 1.477607785</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.9493411" y3="1.16934123" z3="3.64468269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.63234759" y3="1.84301523" z3="3.09261716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.74108547" y3="1.62464535" z3="4.62809541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.4586838" y3="0.207246" z3="3.82391376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64673817" y3="0.96048968" z3="2.8746495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12486585" y3="1.934331" z3="2.78622178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.87220522" y3="0.63722272" z3="1.83824643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.69433246" y3="-0.06160321" z3="3.50826629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.78507432" y3="-0.11459491" z3="2.87875341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.17256557" y3="-1.05703967" z3="3.48587572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.3078879" y3="0.2279991" z3="4.96265131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.41863664" y3="1.30496672" z3="5.2016704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.24145535" y3="-0.01256413" z3="5.12991228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.13423234" y3="-0.5558085" z3="6.00415209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.37968717" y3="-1.14391356" z3="8.45438354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.33551646" y3="-1.57432336" z3="8.10474974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61284924" y3="-0.53388404" z3="9.35488309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.46497023" y3="-2.30041663" z3="8.89777701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.94983965" y3="-2.85871832" z3="9.72697153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5283934" y3="-1.87846256" z3="9.31334045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.13486498" y3="-3.27331289" z3="7.76514658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.53384461" y3="-2.74117173" z3="7.00533483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.07197072" y3="-3.54639977" z3="7.24849078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.40218504" y3="-4.54476117" z3="8.20261456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.2768601" y3="-5.20475207" z3="7.32321778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.03405933" y3="-5.10706146" z3="8.91863016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.9684967" y3="-4.29763523" z3="8.83384024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.61322739" y3="-3.71148859" z3="8.15314932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.88414126" y3="-3.73010556" z3="9.77715141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.48804051" y3="-5.24707812" z3="9.05968601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.06129063" y3="-1.30469521" z3="5.61494103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.83033927" y3="-0.28617053" z3="7.35056213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.91032961" y3="0.27631583" z3="7.55944224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.97666829" y3="1.21511169" z3="6.74510933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.87189538" y3="0.50636621" z3="5.9041795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.79084075" y3="1.92130164" z3="6.4971602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29284292" y3="0.63199865" z3="7.63014224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.65699381" y3="1.93898351" z3="7.00042766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.37178947" y3="2.51977239" z3="6.10670573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78729554" y3="2.67549552" z3="7.81773754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51479375" y3="0.97701103" z3="7.33698824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.43953349" y3="0.20024999" z3="6.5501855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.73004006" y3="0.44520683" z3="8.28154371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17694544" y3="1.69713691" z3="7.45508154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.8128" y3="2.52762196" z3="6.62456546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.73898355" y3="1.71458823" z3="8.48404095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-3.9493,1.1693,3.6447;-4.6323,1.843,3.0926;-3.7411,1.6246,4.6281;-4.4587,.2072,3.8239;-2.6467,.9605,2.8746;-2.1249,1.9343,2.7862;-2.8722,.6372,1.8382;-1.6943,-.0616,3.5083;-.7851,-.1146,2.8788;-2.1726,-1.057,3.4859;-1.3079,.228,4.9627;-1.4186,1.305,5.2017;-.2415,-.0126,5.1299;-2.1342,-.5558,6.0042;-2.3797,-1.1439,8.4544;-3.3355,-1.5743,8.1047;-2.6128,-.5339,9.3549;-1.465,-2.3004,8.8978;-1.9498,-2.8587,9.727;-.5284,-1.8785,9.3133;-1.1349,-3.2733,7.7651;-.5338,-2.7412,7.0053;-2.072,-3.5464,7.2485;-.4022,-4.5448,8.2026;-.2769,-5.2048,7.3232;-1.0341,-5.1071,8.9186;.9685,-4.2976,8.8338;1.6132,-3.7115,8.1531;.8841,-3.7301,9.7772;1.488,-5.2471,9.0597;-3.0613,-1.3047,5.6149;-1.8303,-.2862,7.3506;-.9103,.2763,7.5594;-6.9767,1.2151,6.7451;-6.8719,.5064,5.9042;-7.7908,1.9213,6.4972;-7.2928,.632,7.6301;-5.657,1.939,7.0004;-5.3718,2.5198,6.1067;-5.7873,2.6755,7.8177;-4.5148,.977,7.337;-4.4395,.2002,6.5502;-4.73,.4452,8.2815;-3.1769,1.6971,7.4551;-2.8128,2.5276,6.6246;-2.739,1.7146,8.484;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726222574638</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">0.000194337114 0.000047924908 0.010533205328 0.003311943409</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002315563877 0.001543709251</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.003768058 0.000067296 0.000123429 0.000200063 0.000348587 0.000566357 0.001015430 0.001369149 0.001637894 0.001779805 0.001941924 0.002945102 0.003733118 0.004088134 0.004448719 0.005904376 0.006259222 0.006759800 0.007068181 0.007884872 0.009956206 0.012731466 0.014633821 0.016966837 0.017914991 0.020267263 0.022393572 0.024287080 0.026464499 0.027809575 0.032954057 0.033451083 0.034386119 0.034999419 0.037716611 0.042176057 0.043782403 0.045569223 0.045952198 0.049323479 0.051186760 0.051938190 0.052111701 0.052540895 0.053792947 0.054770746 0.057262134 0.058508411 0.067035735 0.069359288 0.071032228 0.072317051 0.074067806 0.076103558 0.077466838 0.078390700 0.079145719 0.082503538 0.084951475 0.090314559 0.091462501 0.094616475 0.099605307 0.107040126 0.107502576 0.109061122 0.113173937 0.113414366 0.116195878 0.129080820 0.131852135 0.136536215 0.137971822 0.144512199 0.146709847 0.151644624 0.158891459 0.168592859 0.171920755 0.174531394 0.177560733 0.183258041 0.194461012 0.205889286 0.212644095 0.214145036 0.220524246 0.239496286 0.254065951 0.257440767 0.298176669 0.311167423 0.352290759 0.372078031 0.409144363 0.449470749 0.506756971 0.533471849 0.568498980 0.602104315 0.613986135 0.630880563 0.662551932 0.742431355 0.746765903 0.750503926 0.750940626 0.769911971 0.775201159 0.776140834 0.785369789 0.786876209 0.788498545 0.802939879 0.805600014 0.812574042 0.816336096 0.847409610 0.848849645 0.852103847 0.855520906 0.862965474 0.880301262 0.890267972 0.895293097 0.905321859 0.911829278 0.918291448 0.920006661 0.963782736 1.362176296 1.477591171</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.94652328" y3="1.16497941" z3="3.64210066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.63059293" y3="1.83604568" z3="3.08831382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.74078237" y3="1.62207451" z3="4.62519576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.45312026" y3="0.2017037" z3="3.82217511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64240292" y3="0.95862743" z3="2.87393727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12238591" y3="1.9335174" z3="2.78597151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.86572405" y3="0.63459216" z3="1.83728047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.68874112" y3="-0.06135583" z3="3.50899515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.77811468" y3="-0.11175094" z3="2.88124184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16442306" y3="-1.0579847" z3="3.48509934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.30577974" y3="0.22863321" z3="4.96419726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.41765648" y3="1.30563167" z3="5.20267116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.23957626" y3="-0.01127601" z3="5.13382021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.13403342" y3="-0.55548846" z3="6.00398464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.38303084" y3="-1.14531347" z3="8.45341864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.33857768" y3="-1.57509815" z3="8.10198106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61736173" y3="-0.53556653" z3="9.35391043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.46931679" y3="-2.30227499" z3="8.89778813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95488672" y3="-2.8599152" z3="9.72708258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53269114" y3="-1.88044032" z3="9.31351086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.13915197" y3="-3.27592552" z3="7.76571226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54118598" y3="-2.74310728" z3="7.00401396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.07667637" y3="-3.5521253" z3="7.25148292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.40206778" y3="-4.54486902" z3="8.20305697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.27875807" y3="-5.20657533" z3="7.32478328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.02959807" y3="-5.10690416" z3="8.92291071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.97055344" y3="-4.29323589" z3="8.82787684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.61137517" y3="-3.70835132" z3="8.14261612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.88884176" y3="-3.72253267" z3="9.76935465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.49263022" y3="-5.24085984" z3="9.05504905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.06117801" y3="-1.30345497" z3="5.61294902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.8313595" y3="-0.28746572" z3="7.35088052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.91144583" y3="0.27456208" z3="7.56150159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.9791632" y3="1.21754963" z3="6.75117492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.87720735" y3="0.50699766" z3="5.91122731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.79328552" y3="1.92421613" z3="6.50403416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29368409" y3="0.63642409" z3="7.63817409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.65814232" y3="1.94046493" z3="7.0019926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.37452015" y3="2.519929" z3="6.10704282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78604146" y3="2.67823176" z3="7.81864422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51584796" y3="0.97821758" z3="7.33725028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.44078929" y3="0.20144612" z3="6.55022096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.73048132" y3="0.44621961" z3="8.28187931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17813329" y3="1.69848021" z3="7.45462692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.81398211" y3="2.52821926" z3="6.62349897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.73894839" y3="1.71556461" z3="8.48325791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-3.9465,1.165,3.6421;-4.6306,1.836,3.0883;-3.7408,1.6221,4.6252;-4.4531,.2017,3.8222;-2.6424,.9586,2.8739;-2.1224,1.9335,2.786;-2.8657,.6346,1.8373;-1.6887,-.0614,3.509;-.7781,-.1118,2.8812;-2.1644,-1.058,3.4851;-1.3058,.2286,4.9642;-1.4177,1.3056,5.2027;-.2396,-.0113,5.1338;-2.134,-.5555,6.004;-2.383,-1.1453,8.4534;-3.3386,-1.5751,8.102;-2.6174,-.5356,9.3539;-1.4693,-2.3023,8.8978;-1.9549,-2.8599,9.7271;-.5327,-1.8804,9.3135;-1.1392,-3.2759,7.7657;-.5412,-2.7431,7.004;-2.0767,-3.5521,7.2515;-.4021,-4.5449,8.2031;-.2788,-5.2066,7.3248;-1.0296,-5.1069,8.9229;.9706,-4.2932,8.8279;1.6114,-3.7084,8.1426;.8888,-3.7225,9.7694;1.4926,-5.2409,9.055;-3.0612,-1.3035,5.6129;-1.8314,-.2875,7.3509;-.9114,.2746,7.5615;-6.9792,1.2175,6.7512;-6.8772,.507,5.9112;-7.7933,1.9242,6.504;-7.2937,.6364,7.6382;-5.6581,1.9405,7.002;-5.3745,2.5199,6.107;-5.786,2.6782,7.8186;-4.5158,.9782,7.3373;-4.4408,.2014,6.5502;-4.7305,.4462,8.2819;-3.1781,1.6985,7.4546;-2.814,2.5282,6.6235;-2.7389,1.7156,8.4833;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726223005714</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">0.000218172759 0.000045278006 0.005169205550 0.001651817653</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002062585638 0.001375057092</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.003822530 0.000054490 0.000098151 0.000241953 0.000336378 0.000556941 0.001015350 0.001352029 0.001618166 0.001774852 0.001934881 0.002937095 0.003742656 0.004113526 0.004441102 0.005903317 0.006248317 0.006762122 0.007064102 0.007882010 0.009950767 0.012713963 0.014638667 0.016971044 0.017914358 0.020267329 0.022401606 0.024294137 0.026464624 0.027809240 0.032954288 0.033482996 0.034384560 0.035000233 0.037715436 0.042173659 0.043783502 0.045571193 0.045952036 0.049323093 0.051187186 0.051946507 0.052112554 0.052539546 0.053793389 0.054767744 0.057263082 0.058508424 0.067051613 0.069375322 0.071033176 0.072316785 0.074068872 0.076107250 0.077467766 0.078388235 0.079146599 0.082524904 0.084951410 0.090315077 0.091464101 0.094616760 0.099604522 0.107040567 0.107501748 0.109059928 0.113174029 0.113417283 0.116196965 0.129081221 0.131857899 0.136536285 0.137973035 0.144520315 0.146717740 0.151646861 0.158901101 0.168598137 0.171923004 0.174537957 0.177577466 0.183257019 0.194476835 0.205896631 0.212635657 0.214144331 0.220535930 0.239479258 0.254079139 0.257443227 0.298179732 0.311171600 0.352299402 0.372089961 0.409147878 0.449474683 0.506757961 0.533501763 0.568500235 0.602104959 0.613997850 0.630883066 0.662551925 0.742434043 0.746788959 0.750504685 0.750942144 0.769913418 0.775215608 0.776155908 0.785373937 0.786877274 0.788519057 0.802940075 0.805601247 0.812568266 0.816334414 0.847410920 0.848849766 0.852105137 0.855543033 0.862954627 0.880339141 0.890270005 0.895295474 0.905321088 0.911829716 0.918315521 0.920033814 0.963778174 1.362187893 1.477587334</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.94642852" y3="1.16201861" z3="3.64319455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.63233923" y3="1.83090768" z3="3.08893628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.74120397" y3="1.62055884" z3="4.62574528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.45056454" y3="0.19763348" z3="3.82467345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64205371" y3="0.95793622" z3="2.87482953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12377027" y3="1.93368998" z3="2.7866899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.86488043" y3="0.63339516" z3="1.83826524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.68652092" y3="-0.06028678" z3="3.50994536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.7755822" y3="-0.10873922" z3="2.8824881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16021124" y3="-1.05780768" z3="3.4856379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.30456105" y3="0.2301276" z3="4.96528642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.41737372" y3="1.30701471" z3="5.20366425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.2382753" y3="-0.00901292" z3="5.13548502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.13268197" y3="-0.55439058" z3="6.00474368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.38254443" y3="-1.14342102" z3="8.45438936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.33828312" y3="-1.5730752" z3="8.1035367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61622924" y3="-0.53383364" z3="9.3550588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.46889565" y3="-2.30072026" z3="8.89788644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95367731" y3="-2.85772544" z3="9.72807386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53140329" y3="-1.87932863" z3="9.31210669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14112286" y3="-3.27514066" z3="7.76574006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54372018" y3="-2.74333005" z3="7.00285672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.07960575" y3="-3.55070601" z3="7.25297515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.40467887" y3="-4.54455073" z3="8.20255876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.28392728" y3="-5.20708384" z3="7.32450145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.03152115" y3="-5.10525376" z3="8.92405147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.96945625" y3="-4.2941491" z3="8.82443099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.60925364" y3="-3.71013639" z3="8.13770248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.89047269" y3="-3.72320977" z3="9.76602856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.49117396" y3="-5.24215854" z3="9.05060192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.05863143" y3="-1.3036022" z3="5.61354509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.83144659" y3="-0.28509667" z3="7.35187036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.91181426" y3="0.27729245" z3="7.56268041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.97897918" y3="1.21654213" z3="6.75117853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.87766186" y3="0.50527643" z3="5.91193929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.79287655" y3="1.92316369" z3="6.50355182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29331333" y3="0.63634015" z3="7.63888764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.65789458" y3="1.93954531" z3="7.00078449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.3745726" y3="2.51787753" z3="6.10480221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78516018" y3="2.67834323" z3="7.8164998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51578236" y3="0.97739602" z3="7.33689256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.44087562" y3="0.20069952" z3="6.55016086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.73084853" y3="0.44591592" z3="8.28158446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17797869" y3="1.69764493" z3="7.45446914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.81397267" y3="2.52756113" z3="6.62333892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.74046071" y3="1.71633456" z3="8.48361826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-3.9464,1.162,3.6432;-4.6323,1.8309,3.0889;-3.7412,1.6206,4.6257;-4.4506,.1976,3.8247;-2.6421,.9579,2.8748;-2.1238,1.9337,2.7867;-2.8649,.6334,1.8383;-1.6865,-.0603,3.5099;-.7756,-.1087,2.8825;-2.1602,-1.0578,3.4856;-1.3046,.2301,4.9653;-1.4174,1.307,5.2037;-.2383,-.009,5.1355;-2.1327,-.5544,6.0047;-2.3825,-1.1434,8.4544;-3.3383,-1.5731,8.1035;-2.6162,-.5338,9.3551;-1.4689,-2.3007,8.8979;-1.9537,-2.8577,9.7281;-.5314,-1.8793,9.3121;-1.1411,-3.2751,7.7657;-.5437,-2.7433,7.0029;-2.0796,-3.5507,7.253;-.4047,-4.5446,8.2026;-.2839,-5.2071,7.3245;-1.0315,-5.1053,8.9241;.9695,-4.2941,8.8244;1.6093,-3.7101,8.1377;.8905,-3.7232,9.766;1.4912,-5.2422,9.0506;-3.0586,-1.3036,5.6135;-1.8314,-.2851,7.3519;-.9118,.2773,7.5627;-6.979,1.2165,6.7512;-6.8777,.5053,5.9119;-7.7929,1.9232,6.5036;-7.2933,.6363,7.6389;-5.6579,1.9395,7.0008;-5.3746,2.5179,6.1048;-5.7852,2.6783,7.8165;-4.5158,.9774,7.3369;-4.4409,.2007,6.5502;-4.7308,.4459,8.2816;-3.178,1.6976,7.4545;-2.814,2.5276,6.6233;-2.7405,1.7163,8.4836;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726223089629</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">0.000167333805 0.000036441573 0.010471398346 0.002385145729</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002689235443 0.001792823629</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.003785840 -0.000098775 0.000096595 0.000239972 0.000317236 0.000574655 0.000971846 0.001345818 0.001611925 0.001767267 0.001926767 0.002943411 0.003747244 0.004120296 0.004439419 0.005902411 0.006246295 0.006760833 0.007063324 0.007876530 0.009953085 0.012711236 0.014642900 0.016973163 0.017919882 0.020270385 0.022410117 0.024309230 0.026464496 0.027820868 0.032955799 0.033505380 0.034384294 0.035002192 0.037715275 0.042175365 0.043783437 0.045571370 0.045951696 0.049322673 0.051188199 0.051977521 0.052115870 0.052541535 0.053793657 0.054765156 0.057262972 0.058512153 0.067083579 0.069406518 0.071035597 0.072325226 0.074068446 0.076109749 0.077471254 0.078396687 0.079147958 0.082549200 0.084950152 0.090315732 0.091466970 0.094618332 0.099604454 0.107041881 0.107502597 0.109061133 0.113175904 0.113424828 0.116197616 0.129081812 0.131871325 0.136536055 0.137976392 0.144529943 0.146721489 0.151648356 0.158913380 0.168600859 0.171928186 0.174544207 0.177586707 0.183256856 0.194487346 0.205891361 0.212648154 0.214146528 0.220550691 0.239482971 0.254134931 0.257445071 0.298188287 0.311193718 0.352309690 0.372106065 0.409150498 0.449480020 0.506760662 0.533519390 0.568501103 0.602105442 0.614024285 0.630887412 0.662552154 0.742440164 0.746827538 0.750507493 0.750955318 0.769915007 0.775243967 0.776179347 0.785378716 0.786878170 0.788548722 0.802940830 0.805604649 0.812576218 0.816337482 0.847411986 0.848852052 0.852109141 0.855560497 0.862964802 0.880403223 0.890270480 0.895298652 0.905323950 0.911831219 0.918344931 0.920048177 0.963778434 1.362239543 1.477593905</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.94667627" y3="1.15597544" z3="3.64409079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.63602203" y3="1.82043628" z3="3.08872477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.74263673" y3="1.61780276" z3="4.62537293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.44594931" y3="0.18961655" z3="3.82862742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64191579" y3="0.95582762" z3="2.87526829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12703049" y3="1.93333459" z3="2.78607257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.86403014" y3="0.62959495" z3="1.8390573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.68251124" y3="-0.0586424" z3="3.51070889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.77093886" y3="-0.10310746" z3="2.88383853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.15205439" y3="-1.05815004" z3="3.48569378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.30258596" y3="0.23288105" z3="4.96632741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.41713044" y3="1.30973737" z3="5.20425432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.23619103" y3="-0.00485765" z3="5.13784435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.13086457" y3="-0.55216374" z3="6.00505831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.38213281" y3="-1.14094186" z3="8.45473647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.3384265" y3="-1.5699336" z3="8.10439272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61484364" y3="-0.53160951" z3="9.35586724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.46896313" y3="-2.29907704" z3="8.89708198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95345704" y3="-2.85567439" z3="9.72769815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53070313" y3="-1.87857189" z3="9.31043716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14321436" y3="-3.2738719" z3="7.76471083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54575646" y3="-2.74286212" z3="7.00137709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.08236799" y3="-3.5482952" z3="7.25270801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.40810065" y3="-4.54419699" z3="8.20109975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.28917003" y3="-5.20714249" z3="7.3232137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.03494886" y3="-5.10374779" z3="8.9234105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.96695655" y3="-4.29557986" z3="8.82136347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.60741662" y3="-3.71363272" z3="8.13329559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.88968545" y3="-3.72326756" z3="9.76218148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.48695381" y3="-5.24437765" z3="9.0482726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.05559819" y3="-1.30241579" z3="5.6133276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.83138865" y3="-0.28187146" z3="7.35254153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.91186824" y3="0.28050025" z3="7.56380669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.978738" y3="1.21543369" z3="6.75155689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.87645867" y3="0.50455791" z3="5.9120538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.79331995" y3="1.9214065" z3="6.50413776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29298668" y3="0.63466036" z3="7.6387014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.65793507" y3="1.93912878" z3="7.00189222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.37450443" y3="2.51803881" z3="6.10664093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78613401" y3="2.67735984" z3="7.81803322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51531613" y3="0.97748404" z3="7.33782146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.44056475" y3="0.19987954" z3="6.55157268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.72977475" y3="0.44653761" z3="8.28315644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17730583" y3="1.69791641" z3="7.45417784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.81436419" y3="2.52773318" z3="6.62207981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.74010186" y3="1.71860378" z3="8.48360156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-3.9467,1.156,3.6441;-4.636,1.8204,3.0887;-3.7426,1.6178,4.6254;-4.4459,.1896,3.8286;-2.6419,.9558,2.8753;-2.127,1.9333,2.7861;-2.864,.6296,1.8391;-1.6825,-.0586,3.5107;-.7709,-.1031,2.8838;-2.1521,-1.0582,3.4857;-1.3026,.2329,4.9663;-1.4171,1.3097,5.2043;-.2362,-.0049,5.1378;-2.1309,-.5522,6.0051;-2.3821,-1.1409,8.4547;-3.3384,-1.5699,8.1044;-2.6148,-.5316,9.3559;-1.469,-2.2991,8.8971;-1.9535,-2.8557,9.7277;-.5307,-1.8786,9.3104;-1.1432,-3.2739,7.7647;-.5458,-2.7429,7.0014;-2.0824,-3.5483,7.2527;-.4081,-4.5442,8.2011;-.2892,-5.2071,7.3232;-1.0349,-5.1037,8.9234;.967,-4.2956,8.8214;1.6074,-3.7136,8.1333;.8897,-3.7233,9.7622;1.487,-5.2444,9.0483;-3.0556,-1.3024,5.6133;-1.8314,-.2819,7.3525;-.9119,.2805,7.5638;-6.9787,1.2154,6.7516;-6.8765,.5046,5.9121;-7.7933,1.9214,6.5041;-7.293,.6347,7.6387;-5.6579,1.9391,7.0019;-5.3745,2.518,6.1066;-5.7861,2.6774,7.818;-4.5153,.9775,7.3378;-4.4406,.1999,6.5516;-4.7298,.4465,8.2832;-3.1773,1.6979,7.4542;-2.8144,2.5277,6.6221;-2.7401,1.7186,8.4836;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726222823641</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">0.000339278421 0.000060506621 0.015068562006 0.003418279917</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">-0.003753636 -0.000023763 0.000076262 0.000214323 0.000288238 0.000556501 0.000965922 0.001355491 0.001617927 0.001777899 0.001921080 0.002935216 0.003710730 0.004127216 0.004431233 0.005898688 0.006239604 0.006760474 0.007063499 0.007862537 0.009951524 0.012708467 0.014648287 0.016977517 0.017921160 0.020276814 0.022423455 0.024316017 0.026463368 0.027834103 0.032956187 0.033537256 0.034384647 0.035002586 0.037715202 0.042177197 0.043784080 0.045571951 0.045950641 0.049322139 0.051188311 0.052011618 0.052120363 0.052542725 0.053794042 0.054769735 0.057261576 0.058513726 0.067125082 0.069426076 0.071040743 0.072328650 0.074071718 0.076110435 0.077470410 0.078389951 0.079146594 0.082577440 0.084947423 0.090315385 0.091471058 0.094616347 0.099604229 0.107041477 0.107502801 0.109061545 0.113176014 0.113429800 0.116197737 0.129083569 0.131877808 0.136536520 0.137982319 0.144541627 0.146725741 0.151649489 0.158912676 0.168601434 0.171928290 0.174556498 0.177596148 0.183257724 0.194487183 0.205892623 0.212647809 0.214140283 0.220573508 0.239479855 0.254143773 0.257447565 0.298183224 0.311190333 0.352300172 0.372112186 0.409147195 0.449479764 0.506760800 0.533526667 0.568500838 0.602106735 0.614051058 0.630886672 0.662552426 0.742442375 0.746845261 0.750509035 0.750957722 0.769915620 0.775257733 0.776273621 0.785383074 0.786880761 0.788563689 0.802940965 0.805608042 0.812588734 0.816347241 0.847411912 0.848857486 0.852109181 0.855585370 0.862966546 0.880448968 0.890270674 0.895302156 0.905328140 0.911832811 0.918379529 0.920082233 0.963779019 1.362275568 1.477595723</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.9461279" y3="1.16499256" z3="3.64274162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.63086883" y3="1.83550485" z3="3.08901005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.74035893" y3="1.62233755" z3="4.62574291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.45195102" y3="0.20129687" z3="3.82314385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64201831" y3="0.9595107" z3="2.8743018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12241731" y3="1.93462677" z3="2.78664727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.86529887" y3="0.63579621" z3="1.8375651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.68784864" y3="-0.06032852" z3="3.5088939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.77713729" y3="-0.10996327" z3="2.88119541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16302925" y3="-1.05715856" z3="3.48444356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.30512806" y3="0.22911272" z3="4.96424379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.41707003" y3="1.30598931" z3="5.2031622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.2389731" y3="-0.01091554" z3="5.13398153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.13352226" y3="-0.5552265" z3="6.00363496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.3832233" y3="-1.14459161" z3="8.45326046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.33874478" y3="-1.57457157" z3="8.10204301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61754255" y3="-0.5347251" z3="9.35364407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.46942705" y3="-2.3013981" z3="8.89776986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95438694" y3="-2.85806655" z3="9.72805946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53227836" y3="-1.87945462" z3="9.31217601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14076669" y3="-3.27642136" z3="7.76647312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54369224" y3="-2.74473888" z3="7.00329513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.07896149" y3="-3.5531433" z3="7.25386144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.40344772" y3="-4.54491156" z3="8.20451308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.2821644" y3="-5.2082167" z3="7.32719012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.0298729" y3="-5.10531262" z3="8.92654823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.9704414" y3="-4.29293464" z3="8.82610752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.61021225" y3="-3.7097322" z3="8.13851845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.89098075" y3="-3.72052633" z3="9.76670987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.4924289" y3="-5.24043167" z3="9.05383668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.06004573" y3="-1.30367337" z3="5.61242225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.83184011" y3="-0.28646316" z3="7.35074054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.91185075" y3="0.27536075" z3="7.56147757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.9790168" y3="1.21659623" z3="6.75139235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.87750617" y3="0.50579077" z3="5.91176063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.7931696" y3="1.92317837" z3="6.50431991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29329401" y3="0.63583546" z3="7.63860431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.65779535" y3="1.93949265" z3="7.00144355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.37440266" y3="2.51849827" z3="6.10616248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78527604" y3="2.67762763" z3="7.81774866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51563531" y3="0.97713243" z3="7.33683567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.44087337" y3="0.20025823" z3="6.54992507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.73051302" y3="0.44539171" z3="8.28155752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17755806" y3="1.69695577" z3="7.45427481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.81353188" y3="2.52704321" z3="6.62321336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.73946505" y3="1.7150329" z3="8.48329509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-3.9461,1.165,3.6427;-4.6309,1.8355,3.089;-3.7404,1.6223,4.6257;-4.452,.2013,3.8231;-2.642,.9595,2.8743;-2.1224,1.9346,2.7866;-2.8653,.6358,1.8376;-1.6878,-.0603,3.5089;-.7771,-.11,2.8812;-2.163,-1.0572,3.4844;-1.3051,.2291,4.9642;-1.4171,1.306,5.2032;-.239,-.0109,5.134;-2.1335,-.5552,6.0036;-2.3832,-1.1446,8.4533;-3.3387,-1.5746,8.102;-2.6175,-.5347,9.3536;-1.4694,-2.3014,8.8978;-1.9544,-2.8581,9.7281;-.5323,-1.8795,9.3122;-1.1408,-3.2764,7.7665;-.5437,-2.7447,7.0033;-2.079,-3.5531,7.2539;-.4034,-4.5449,8.2045;-.2822,-5.2082,7.3272;-1.0299,-5.1053,8.9265;.9704,-4.2929,8.8261;1.6102,-3.7097,8.1385;.891,-3.7205,9.7667;1.4924,-5.2404,9.0538;-3.06,-1.3037,5.6124;-1.8318,-.2865,7.3507;-.9119,.2754,7.5615;-6.979,1.2166,6.7514;-6.8775,.5058,5.9118;-7.7932,1.9232,6.5043;-7.2933,.6358,7.6386;-5.6578,1.9395,7.0014;-5.3744,2.5185,6.1062;-5.7853,2.6776,7.8177;-4.5156,.9771,7.3368;-4.4409,.2003,6.5499;-4.7305,.4454,8.2816;-3.1776,1.697,7.4543;-2.8135,2.527,6.6232;-2.7395,1.715,8.4833;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726223075218</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">0.000205198114 0.000034687419 0.004128239367 0.001238751699</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002193002612 0.001462001741</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.003686637 0.000049259 0.000111028 0.000225219 0.000298359 0.000540101 0.000931929 0.001344738 0.001608568 0.001795994 0.001911926 0.002947411 0.003702051 0.004119657 0.004424870 0.005898571 0.006244796 0.006761299 0.007064612 0.007863091 0.009956487 0.012711312 0.014653867 0.016982809 0.017927252 0.020281659 0.022433480 0.024334645 0.026464342 0.027872131 0.032957754 0.033566418 0.034387993 0.035004204 0.037715066 0.042192988 0.043788941 0.045574209 0.045949697 0.049323342 0.051189536 0.052053013 0.052137663 0.052544480 0.053794562 0.054776487 0.057264134 0.058520589 0.067177734 0.069452445 0.071045810 0.072338713 0.074073421 0.076114858 0.077479303 0.078390162 0.079149785 0.082645723 0.084947247 0.090315752 0.091482245 0.094614009 0.099604583 0.107043123 0.107503629 0.109064934 0.113176693 0.113445486 0.116198306 0.129087521 0.131900842 0.136537189 0.137997651 0.144554709 0.146738068 0.151651983 0.158922153 0.168605622 0.171929969 0.174569868 0.177616112 0.183260864 0.194499207 0.205919786 0.212643683 0.214142893 0.220606171 0.239496208 0.254180738 0.257448294 0.298187202 0.311202123 0.352308345 0.372140539 0.409150791 0.449492075 0.506762124 0.533590634 0.568502591 0.602109532 0.614136303 0.630890504 0.662553724 0.742446341 0.746889395 0.750519725 0.750963303 0.769917872 0.775328652 0.776496402 0.785391003 0.786884427 0.788593124 0.802942135 0.805615128 0.812602831 0.816376696 0.847413359 0.848872779 0.852111438 0.855627935 0.862962919 0.880501702 0.890271226 0.895305885 0.905336726 0.911836638 0.918443570 0.920191303 0.963778484 1.362356150 1.477601411</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.94644729" y3="1.1628674" z3="3.64426076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.63229562" y3="1.83196385" z3="3.09028365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.74074392" y3="1.6213775" z3="4.62668807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.45078307" y3="0.19871219" z3="3.82595098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.642443" y3="0.95828609" z3="2.87544293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12376429" y3="1.93382238" z3="2.78725944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.86574035" y3="0.63395872" z3="1.83891347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.68717654" y3="-0.06045572" z3="3.51010206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.77634399" y3="-0.10899378" z3="2.88251617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16119046" y3="-1.05782446" z3="3.48550677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.30494233" y3="0.2293325" z3="4.96550251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.41713329" y3="1.30623041" z3="5.20421554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.23877735" y3="-0.010453" z3="5.13557627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.13343812" y3="-0.55501685" z3="6.00478524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.38345839" y3="-1.14448971" z3="8.45433881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.33906883" y3="-1.57427863" z3="8.10320046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61751512" y3="-0.53491335" z3="9.35495751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.46966083" y3="-2.30157092" z3="8.89816908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95428874" y3="-2.85827863" z3="9.72863088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53216037" y3="-1.87991528" z3="9.31211545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14188552" y3="-3.27649175" z3="7.76647765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54583593" y3="-2.74459798" z3="7.00261747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.08058209" y3="-3.55353189" z3="7.25488011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.40355434" y3="-4.54474889" z3="8.20357565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.28347308" y3="-5.20809694" z3="7.32607336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.02873555" y3="-5.10527077" z3="8.92660644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.97127974" y3="-4.29238905" z3="8.82307427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.60958808" y3="-3.70872201" z3="8.13464161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.893212" y3="-3.72029745" z3="9.76401518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.49412015" y3="-5.23966868" z3="9.04970844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.05971527" y3="-1.30370972" z3="5.61345773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.83218704" y3="-0.28605141" z3="7.35199726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.91224009" y3="0.27582618" z3="7.56290075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.97856192" y3="1.21772589" z3="6.74902072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.87665109" y3="0.50654287" z3="5.90980411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.79185745" y3="1.92472126" z3="6.50066788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29410818" y3="0.63760527" z3="7.63633406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.65739265" y3="1.94016457" z3="7.00013954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.372971" y3="2.51856795" z3="6.10460959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78527442" y3="2.67887089" z3="7.81591598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51590025" y3="0.97749818" z3="7.33706058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.44109856" y3="0.20052803" z3="6.55051608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.73165248" y3="0.44630025" z3="8.281789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17763052" y3="1.696994" z3="7.45505778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.81317515" y3="2.52710083" z3="6.62422613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.74031428" y3="1.7152259" z3="8.4843048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-3.9464,1.1629,3.6443;-4.6323,1.832,3.0903;-3.7407,1.6214,4.6267;-4.4508,.1987,3.826;-2.6424,.9583,2.8754;-2.1238,1.9338,2.7873;-2.8657,.634,1.8389;-1.6872,-.0605,3.5101;-.7763,-.109,2.8825;-2.1612,-1.0578,3.4855;-1.3049,.2293,4.9655;-1.4171,1.3062,5.2042;-.2388,-.0105,5.1356;-2.1334,-.555,6.0048;-2.3835,-1.1445,8.4543;-3.3391,-1.5743,8.1032;-2.6175,-.5349,9.355;-1.4697,-2.3016,8.8982;-1.9543,-2.8583,9.7286;-.5322,-1.8799,9.3121;-1.1419,-3.2765,7.7665;-.5458,-2.7446,7.0026;-2.0806,-3.5535,7.2549;-.4036,-4.5447,8.2036;-.2835,-5.2081,7.3261;-1.0287,-5.1053,8.9266;.9713,-4.2924,8.8231;1.6096,-3.7087,8.1346;.8932,-3.7203,9.764;1.4941,-5.2397,9.0497;-3.0597,-1.3037,5.6135;-1.8322,-.2861,7.352;-.9122,.2758,7.5629;-6.9786,1.2177,6.749;-6.8767,.5065,5.9098;-7.7919,1.9247,6.5007;-7.2941,.6376,7.6363;-5.6574,1.9402,7.0001;-5.373,2.5186,6.1046;-5.7853,2.6789,7.8159;-4.5159,.9775,7.3371;-4.4411,.2005,6.5505;-4.7317,.4463,8.2818;-3.1776,1.697,7.4551;-2.8132,2.5271,6.6242;-2.7403,1.7152,8.4843;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726223140414</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">0.000117912950 0.000019804196 0.007747186038 0.001834164302</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003816374703 0.002544249802</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.003682701 -0.000048439 0.000087579 0.000214939 0.000279730 0.000549791 0.000888703 0.001331212 0.001585255 0.001794297 0.001898609 0.002936844 0.003680579 0.004111085 0.004416631 0.005894853 0.006242793 0.006759503 0.007062370 0.007854119 0.009957768 0.012709999 0.014656382 0.016986256 0.017934684 0.020285831 0.022440898 0.024343553 0.026464538 0.027887932 0.032958991 0.033585716 0.034395502 0.035005073 0.037717053 0.042200521 0.043792083 0.045574903 0.045949226 0.049323076 0.051190099 0.052079118 0.052173267 0.052546370 0.053794627 0.054779224 0.057264592 0.058527252 0.067212179 0.069466855 0.071048128 0.072343197 0.074074909 0.076118016 0.077483074 0.078390329 0.079150337 0.082681931 0.084945072 0.090315646 0.091486512 0.094612060 0.099604506 0.107043378 0.107504654 0.109066144 0.113176336 0.113462479 0.116199206 0.129089056 0.131909239 0.136538082 0.138006127 0.144561150 0.146743337 0.151653259 0.158926812 0.168608687 0.171930009 0.174577407 0.177623335 0.183260648 0.194506328 0.205926422 0.212645964 0.214153671 0.220620871 0.239507070 0.254205820 0.257455086 0.298188303 0.311203969 0.352309021 0.372146913 0.409153900 0.449495194 0.506762743 0.533614044 0.568504247 0.602111637 0.614176818 0.630892166 0.662554292 0.742447876 0.746909634 0.750523947 0.750967753 0.769919732 0.775328807 0.776586421 0.785395471 0.786887205 0.788613184 0.802942194 0.805617558 0.812600610 0.816385496 0.847414215 0.848877248 0.852112036 0.855658904 0.862959758 0.880541666 0.890271495 0.895309454 0.905339711 0.911840528 0.918463290 0.920228083 0.963779173 1.362388517 1.477605243</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="-3.94700682" y3="1.16337499" z3="3.64330174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.63259518" y3="1.83297708" z3="3.0896174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.74130631" y3="1.6212995" z3="4.62600136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.4517221" y3="0.19929604" z3="3.82431315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.64299771" y3="0.95888541" z3="2.87446841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12432261" y3="1.9344339" z3="2.78642079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.86631496" y3="0.63471753" z3="1.83789218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.6877068" y3="-0.05992087" z3="3.50898026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.77706654" y3="-0.10866849" z3="2.88113518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16186073" y3="-1.0572239" z3="3.48467146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.30500719" y3="0.23002937" z3="4.96422899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.41744244" y3="1.30690146" z3="5.20292042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.23870839" y3="-0.00942243" z3="5.13391428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.1328772" y3="-0.55450381" z3="6.00387624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.38210012" y3="-1.14361985" z3="8.45357877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.33771855" y3="-1.57358398" z3="8.10269163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61606256" y3="-0.53394258" z3="9.35415441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.46820324" y3="-2.30060708" z3="8.89739589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95329734" y3="-2.857869" z3="9.72721866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53107994" y3="-1.87900476" z3="9.31226307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.13936183" y3="-3.27481406" z3="7.76536408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54058852" y3="-2.74307532" z3="7.00352918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.07726554" y3="-3.5496881" z3="7.25117798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.40421442" y3="-4.54475182" z3="8.20290549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.28199352" y3="-5.20688277" z3="7.32478418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.03265167" y3="-5.10555738" z3="8.92287241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.96873591" y3="-4.29520049" z3="8.82764255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.61032146" y3="-3.71138596" z3="8.1423888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.8880018" y3="-3.72437638" z3="9.76912557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.48945984" y3="-5.24352005" z3="9.05476589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.05903997" y3="-1.303545" z3="5.61291402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.83125821" y3="-0.28528185" z3="7.3509499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.91145066" y3="0.27695208" z3="7.56149364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.97882061" y3="1.21609462" z3="6.75142772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.87745369" y3="0.50474388" z3="5.91228186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.79269309" y3="1.92265805" z3="6.50375143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.2931676" y3="0.63604898" z3="7.63922899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.65774075" y3="1.93919506" z3="7.00103157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.37450981" y3="2.51756882" z3="6.10509743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78514376" y3="2.67800152" z3="7.81680656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51548065" y3="0.97710477" z3="7.33696672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.44080163" y3="0.20036877" z3="6.5502149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.73029977" y3="0.44560622" z3="8.28171868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.17755602" y3="1.6973085" z3="7.45417873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-2.81388282" y3="2.52740463" z3="6.62301232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.73971656" y3="1.71593097" z3="8.48321337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-3.947,1.1634,3.6433;-4.6326,1.833,3.0896;-3.7413,1.6213,4.626;-4.4517,.1993,3.8243;-2.643,.9589,2.8745;-2.1243,1.9344,2.7864;-2.8663,.6347,1.8379;-1.6877,-.0599,3.509;-.7771,-.1087,2.8811;-2.1619,-1.0572,3.4847;-1.305,.23,4.9642;-1.4174,1.3069,5.2029;-.2387,-.0094,5.1339;-2.1329,-.5545,6.0039;-2.3821,-1.1436,8.4536;-3.3377,-1.5736,8.1027;-2.6161,-.5339,9.3542;-1.4682,-2.3006,8.8974;-1.9533,-2.8579,9.7272;-.5311,-1.879,9.3123;-1.1394,-3.2748,7.7654;-.5406,-2.7431,7.0035;-2.0773,-3.5497,7.2512;-.4042,-4.5448,8.2029;-.282,-5.2069,7.3248;-1.0327,-5.1056,8.9229;.9687,-4.2952,8.8276;1.6103,-3.7114,8.1424;.888,-3.7244,9.7691;1.4895,-5.2435,9.0548;-3.059,-1.3035,5.6129;-1.8313,-.2853,7.3509;-.9115,.277,7.5615;-6.9788,1.2161,6.7514;-6.8775,.5047,5.9123;-7.7927,1.9227,6.5038;-7.2932,.636,7.6392;-5.6577,1.9392,7.001;-5.3745,2.5176,6.1051;-5.7851,2.678,7.8168;-4.5155,.9771,7.337;-4.4408,.2004,6.5502;-4.7303,.4456,8.2817;-3.1776,1.6973,7.4542;-2.8139,2.5274,6.623;-2.7397,1.7159,8.4832;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-738.726223132755</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">-95.05383406 14.78179388 29.25820462 39.23291395 42.07246433 56.82059721 83.63898641 90.73511106 108.69773255 113.74034617 120.50097904 139.32959323 153.35398034 167.59234392 174.83444042 197.23880511 241.91735116 259.79279180 264.82562248 271.34578963 286.08112850 298.24638619 309.85113437 339.77651303 364.89204350 382.13844362 428.19212283 471.34914216 484.47445748 529.47791328 601.21337082 622.51358034 645.36618638 755.11305026 759.28463404 763.25056924 792.27077187 804.00491803 812.72438529 842.62077892 884.18372126 888.74900997 892.61903242 915.56666379 922.75922667 947.91374154 963.52414052 971.75384175 995.83062722 998.96711884 1025.78234991 1034.89485946 1076.86931646 1088.13359487 1112.55296908 1114.85156028 1126.38522149 1128.79167521 1137.12929279 1137.21794624 1151.65255848 1165.60346164 1197.20693971 1231.94813056 1248.10791615 1259.65914720 1272.61213830 1278.55974969 1313.51749512 1315.96783082 1317.42393610 1325.05096404 1328.13690059 1347.74489411 1352.21019321 1373.02479137 1385.40228628 1385.49901586 1395.11864779 1401.22737446 1409.82981981 1420.45857577 1421.32001632 1427.23825975 1430.40378045 1461.87348117 1466.02299255 1470.54644900 1474.64555091 1480.53239779 1485.41260438 1486.20552678 1488.36113714 1489.60780646 1490.42459063 1492.88145357 1493.96345299 1501.48005126 1502.78296630 1520.16844662 1524.87000307 1666.87401588 1733.32247756 2901.73801798 2952.79632372 2982.44000441 2993.52509130 3010.26428959 3010.88374222 3011.85809667 3013.84189659 3017.26854219 3020.91271244 3021.12714364 3022.60496642 3036.97663930 3040.04454663 3045.63626026 3062.73215984 3067.80529285 3076.19057418 3080.94764855 3087.87694310 3091.08447224 3101.78153430 3104.45430239 3104.66318133 3110.99366212 3116.16766038 3120.28313927 3135.03355781 3145.36627060</array>
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                        <bond atomRefs2="a44 a45" order="S"/>
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                        <atomArray count="15 29 2" elementType="C H O"/>
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</formula>
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                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" 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:-3.0418,1.7036,-.6909;-4.1348,1.7846,-.8456;-2.8611,.9275,.0725;-2.5685,1.3653,-1.6282;-2.4537,3.0376,-.235;-2.8902,3.302,.7488;-2.7618,3.8412,-.9341;-.9238,3.0489,-.1226;-.6166,4.0517,.232;-.4909,2.9052,-1.1286;-.3333,1.9679,.789;-1.0743,1.6256,1.5394;.517,2.3772,1.3658;.1677,.7146,.0408;1.4212,-1.4751,.2509;1.0419,-1.6227,-.7765;1.2086,-2.4134,.8093;2.9505,-1.3102,.18;3.4017,-2.2273,-.2559;3.3507,-1.2264,1.21;3.3866,-.0978,-.6438;3.0459,.8199,-.1305;2.8413,-.1075,-1.6041;4.8918,-.0092,-.9105;5.0869,.8574,-1.5704;5.2196,-.9037,-1.4764;5.7485,.1265,.3485;5.4255,.996,.9499;5.6678,-.7668,.992;6.8167,.2642,.0993;.0178,.64,-1.2016;.6835,-.3127,.8512;.8918,-.0722,1.9026;-3.5813,-2.5029,-1.6237;-3.3474,-1.6767,-2.3189;-4.6525,-2.7525,-1.7382;-2.9928,-3.382,-1.9466;-3.2427,-2.1057,-.1891;-3.851,-1.2351,.1099;-3.5205,-2.927,.5008;-1.7651,-1.7475,-.0117;-1.4788,-.9749,-.7527;-1.1317,-2.6291,-.2184;-1.4674,-1.2277,1.3897;-2.1842,-.3911,1.9359;-.8205,-1.8939,2.013;</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">-738.726223132755</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.417300792382</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.308922340373</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">0.435452949112</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439229687389</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.286993445366</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">0.000053818712</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">0.000121064546</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.366969997477</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.359253135278</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">-738.726223132755</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.417300792382</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.308922340373</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">0.435452949112</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439229687389</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.286993445366</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">0.000053818712</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">0.000121064546</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.366969997477</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.359253135278</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-3.94700682" y3="1.16337499" z3="3.64330174">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-4.63259518" y3="1.83297708" z3="3.0896174">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-3.74130631" y3="1.6212995" z3="4.62600136">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-4.4517221" y3="0.19929604" z3="3.82431315">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-2.64299771" y3="0.95888541" z3="2.87446841">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-2.12432261" y3="1.9344339" z3="2.78642079">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-2.86631496" y3="0.63471753" z3="1.83789218">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-1.6877068" y3="-0.05992087" z3="3.50898026">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-0.77706654" y3="-0.10866849" z3="2.88113518">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-2.16186073" y3="-1.0572239" z3="3.48467146">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-1.30500719" y3="0.23002937" z3="4.96422899">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-1.41744244" y3="1.30690146" z3="5.20292042">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-0.23870839" y3="-0.00942243" z3="5.13391428">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-2.1328772" y3="-0.55450381" z3="6.00387624">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.38210012" y3="-1.14361985" z3="8.45357877">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-3.33771855" y3="-1.57358398" z3="8.10269163">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-2.61606256" y3="-0.53394258" z3="9.35415441">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-1.46820324" y3="-2.30060708" z3="8.89739589">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-1.95329734" y3="-2.857869" z3="9.72721866">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-0.53107994" y3="-1.87900476" z3="9.31226307">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="-1.13936183" y3="-3.27481406" z3="7.76536408">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="-0.54058852" y3="-2.74307532" z3="7.00352918">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="-2.07726554" y3="-3.5496881" z3="7.25117798">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="-0.40421442" y3="-4.54475182" z3="8.20290549">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="-0.28199352" y3="-5.20688277" z3="7.32478418">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="-1.03265167" y3="-5.10555738" z3="8.92287241">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="0.96873591" y3="-4.29520049" z3="8.82764255">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="1.61032146" y3="-3.71138596" z3="8.1423888">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="0.8880018" y3="-3.72437638" z3="9.76912557">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="1.48945984" y3="-5.24352005" z3="9.05476589">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-3.05903997" y3="-1.303545" z3="5.61291402">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="C" id="a32" x3="-1.83125821" y3="-0.28528185" z3="7.3509499">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a33" x3="-0.91145066" y3="0.27695208" z3="7.56149364">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a34" x3="-6.97882061" y3="1.21609462" z3="6.75142772">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a35" x3="-6.87745369" y3="0.50474388" z3="5.91228186">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a36" x3="-7.79269309" y3="1.92265805" z3="6.50375143">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a37" x3="-7.2931676" y3="0.63604898" z3="7.63922899">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a38" x3="-5.65774075" y3="1.93919506" z3="7.00103157">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a39" x3="-5.37450981" y3="2.51756882" z3="6.10509743">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a40" x3="-5.78514376" y3="2.67800152" z3="7.81680656">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a41" x3="-4.51548065" y3="0.97710477" z3="7.33696672">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a42" x3="-4.44080163" y3="0.20036877" z3="6.5502149">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a43" x3="-4.73029977" y3="0.44560622" z3="8.28171868">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a44" x3="-3.17755602" y3="1.6973085" z3="7.45417873">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="O" id="a45" x3="-2.81388282" y3="2.52740463" z3="6.62301232">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a46" x3="-2.73971656" y3="1.71593097" z3="8.48321337">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" 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>
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