<?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="-0.08165244" y3="0.08119998" z3="3.51593251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.27623224" y3="1.09119965" z3="3.23794793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.57507402" y3="-0.65755707" z3="3.0206367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.05602091" y3="-0.03307787" z3="4.60518877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.54313321" y3="-0.12288941" z3="3.1186489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.88627131" y3="-1.11066532" z3="3.46991032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.61887774" y3="-0.1306176" z3="2.01352009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.50722685" y3="0.93254932" z3="3.67407366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.52750925" y3="0.66501153" z3="3.35137582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.26953977" y3="1.91890685" z3="3.226585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.50614023" y3="1.06075389" z3="5.19463085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.21992093" y3="1.84554056" z3="5.52449321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.52182171" y3="1.39563909" z3="5.56823439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.9461427" y3="-0.20643931" z3="5.92676632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.87328562" y3="-1.51404489" z3="8.08853979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.65281871" y3="-2.10931665" z3="7.57982573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.23796967" y3="-1.3139326" z3="9.11889554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.59662209" y3="-2.3678078" z3="8.19549427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80566199" y3="-3.27816186" z3="8.79703887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.83113279" y3="-1.79544105" z3="8.75592778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.03513331" y3="-2.78694418" z3="6.83620814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.74653011" y3="-1.87844087" z3="6.27644169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.84744387" y3="-3.24351224" z3="6.24367175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.15672419" y3="-3.74590309" z3="6.89721955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.42071716" y3="-4.0509189" z3="5.86693963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.14096045" y3="-4.67388394" z3="7.42445111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.39829163" y3="-3.16164664" z3="7.57131082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70216322" y3="-2.21934027" z3="7.07964758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.21345086" y3="-2.93316801" z3="8.63536024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25304742" y3="-3.86079909" z3="7.52289686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60414621" y3="-1.06753705" z3="5.30716294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.706509" y3="-0.22534769" z3="7.3277988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92405134" y3="0.45291831" z3="7.69491191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.18237463" y3="1.46897946" z3="9.09999578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.15261118" y3="1.99868641" z3="9.13797095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.40378191" y3="2.16679444" z3="9.45432101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.230043" y3="0.62433184" z3="9.81330224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.85757361" y3="0.98247413" z3="7.68785949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68442405" y3="0.34598037" z3="7.31646561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.788756" y3="1.85344661" z3="7.01286762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.53511819" y3="0.21474011" z3="7.58777281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.4069263" y3="-0.16476452" z3="6.55751633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.55313446" y3="-0.66834404" z3="8.25333607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.34158674" y3="1.11017169" z3="7.9437447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.25109208" y3="2.24299562" z3="7.44358204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.94776705" y3="0.93863834" z3="8.98146611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a41" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-.0817,.0812,3.5159;.2762,1.0912,3.2379;.5751,-.6576,3.0206;.056,-.0331,4.6052;-1.5431,-.1229,3.1186;-1.8863,-1.1107,3.4699;-1.6189,-.1306,2.0135;-2.5072,.9325,3.6741;-3.5275,.665,3.3514;-2.2695,1.9189,3.2266;-2.5061,1.0608,5.1946;-3.2199,1.8455,5.5245;-1.5218,1.3956,5.5682;-2.9461,-.2064,5.9268;-2.8733,-1.514,8.0885;-3.6528,-2.1093,7.5798;-3.238,-1.3139,9.1189;-1.5966,-2.3678,8.1955;-1.8057,-3.2782,8.797;-.8311,-1.7954,8.7559;-1.0351,-2.7869,6.8362;-.7465,-1.8784,6.2764;-1.8474,-3.2435,6.2437;.1567,-3.7459,6.8972;.4207,-4.0509,5.8669;-.141,-4.6739,7.4245;1.3983,-3.1616,7.5713;1.7022,-2.2193,7.0796;1.2135,-2.9332,8.6354;2.253,-3.8608,7.5229;-3.6041,-1.0675,5.3072;-2.7065,-.2253,7.3278;-1.9241,.4529,7.6949;-7.1824,1.469,9.1;-8.1526,1.9987,9.138;-6.4038,2.1668,9.4543;-7.23,.6243,9.8133;-6.8576,.9825,7.6879;-7.6844,.346,7.3165;-6.7888,1.8534,7.0129;-5.5351,.2147,7.5878;-5.4069,-.1648,6.5575;-5.5531,-.6683,8.2533;-4.3416,1.1102,7.9437;-4.2511,2.243,7.4436;-3.9478,.9386,8.9815;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725223134707</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">0.005277593114 0.000535264051 0.027491065212 0.008512764850</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">-0.010478134 0.000045312 0.000096978 0.000124109 0.000265130 0.000396793 0.000458984 0.000695232 0.001064628 0.001183828 0.001473983 0.002073827 0.002640356 0.003154457 0.003747747 0.005045829 0.005225272 0.005415548 0.006741460 0.007176271 0.008155540 0.009927254 0.012084876 0.015267584 0.017280588 0.019367438 0.020658538 0.022967258 0.026388846 0.031215595 0.031776389 0.032944385 0.033835326 0.035427326 0.036976141 0.041730326 0.044211843 0.045450327 0.046647587 0.048810106 0.050005189 0.050782428 0.051477604 0.052090546 0.052761890 0.054315238 0.056950872 0.057919510 0.059007061 0.059792652 0.068552804 0.071876887 0.073006226 0.075311512 0.076757944 0.077134426 0.078402129 0.080146562 0.082881704 0.088077865 0.093146850 0.097916556 0.098566368 0.101131203 0.107486259 0.110354062 0.111939108 0.113144228 0.114314660 0.128500682 0.130210715 0.136643613 0.137673239 0.139583475 0.145228447 0.152102430 0.160394003 0.165919823 0.171529445 0.173741665 0.177867233 0.182401787 0.193731297 0.202695250 0.212333000 0.213303262 0.216145482 0.238389783 0.251057151 0.258631344 0.302054199 0.310781223 0.352530159 0.375064059 0.407122330 0.451908397 0.493763820 0.506084788 0.564657256 0.601946330 0.627501651 0.641400594 0.681171457 0.736962709 0.741922436 0.749937990 0.762876324 0.770582525 0.777467036 0.783370976 0.785405123 0.786008235 0.789779826 0.798529491 0.806707649 0.813267209 0.816302055 0.826405997 0.839119074 0.849698959 0.855199187 0.862944690 0.891651446 0.895564684 0.903209478 0.907079612 0.910269942 0.916845085 0.921110796 0.974193866 1.354767442 1.441538926</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="-0.08298085" y3="0.08036269" z3="3.52076378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.27503745" y3="1.08953489" z3="3.2397771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.57412281" y3="-0.65980732" z3="3.02794707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.05371673" y3="-0.03065519" z3="4.6104801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.54421016" y3="-0.12496379" z3="3.12319446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.88838627" y3="-1.11086841" z3="3.478897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.61898699" y3="-0.13789617" z3="2.01796018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.50862952" y3="0.93329473" z3="3.67247383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.52840507" y3="0.66333453" z3="3.35036821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.27044043" y3="1.91747946" z3="3.22014898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.51064351" y3="1.0686443" z3="5.1928291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.22689546" y3="1.8544805" z3="5.51282403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.52741981" y3="1.40754916" z3="5.56590804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.94790066" y3="-0.20018782" z3="5.92780742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.86235093" y3="-1.51543639" z3="8.0842887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.64617495" y3="-2.10490599" z3="7.57512865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.22729997" y3="-1.31170703" z3="9.11443214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.59246102" y3="-2.3791023" z3="8.19485354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80968271" y3="-3.28859913" z3="8.79467782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.82462865" y3="-1.81234078" z3="8.75790487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.03088549" y3="-2.79883848" z3="6.83598088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.74511599" y3="-1.88975032" z3="6.2758055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.84308024" y3="-3.25716088" z3="6.24442048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.16315786" y3="-3.75516033" z3="6.89661196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4274531" y3="-4.05935502" z3="5.86615111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.13140496" y3="-4.6840991" z3="7.42395583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.40384191" y3="-3.16763085" z3="7.56973372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7044206" y3="-2.22422961" z3="7.0781431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.21944051" y3="-2.94000304" z3="8.63404388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26066404" y3="-3.86423196" z3="7.52028451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.6244184" y3="-1.05191776" z3="5.3098582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6801579" y3="-0.23414598" z3="7.31798518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.90757331" y3="0.45249696" z3="7.68916982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.19869677" y3="1.46824378" z3="9.09805766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.17318474" y3="1.99022275" z3="9.13200885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.42744555" y3="2.17264559" z3="9.45594967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.24227645" y3="0.62361862" z3="9.81154648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.8646883" y3="0.98310094" z3="7.68745229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68254734" y3="0.33588768" z3="7.31536426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.80551358" y3="1.85321535" z3="7.01035568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.53356143" y3="0.22935198" z3="7.59275127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.39514824" y3="-0.15002494" z3="6.56341604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54379791" y3="-0.65351206" z3="8.25842097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.35570458" y3="1.13766275" z3="7.95539807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.25942558" y3="2.26402763" z3="7.4540076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.93370011" y3="0.95183258" z3="8.97835024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a41" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-.083,.0804,3.5208;.275,1.0895,3.2398;.5741,-.6598,3.0279;.0537,-.0307,4.6105;-1.5442,-.125,3.1232;-1.8884,-1.1109,3.4789;-1.619,-.1379,2.018;-2.5086,.9333,3.6725;-3.5284,.6633,3.3504;-2.2704,1.9175,3.2201;-2.5106,1.0686,5.1928;-3.2269,1.8545,5.5128;-1.5274,1.4075,5.5659;-2.9479,-.2002,5.9278;-2.8624,-1.5154,8.0843;-3.6462,-2.1049,7.5751;-3.2273,-1.3117,9.1144;-1.5925,-2.3791,8.1949;-1.8097,-3.2886,8.7947;-.8246,-1.8123,8.7579;-1.0309,-2.7988,6.836;-.7451,-1.8898,6.2758;-1.8431,-3.2572,6.2444;.1632,-3.7552,6.8966;.4275,-4.0594,5.8662;-.1314,-4.6841,7.424;1.4038,-3.1676,7.5697;1.7044,-2.2242,7.0781;1.2194,-2.94,8.634;2.2607,-3.8642,7.5203;-3.6244,-1.0519,5.3099;-2.6802,-.2341,7.318;-1.9076,.4525,7.6892;-7.1987,1.4682,9.0981;-8.1732,1.9902,9.132;-6.4274,2.1726,9.4559;-7.2423,.6236,9.8115;-6.8647,.9831,7.6875;-7.6825,.3359,7.3154;-6.8055,1.8532,7.0104;-5.5336,.2294,7.5928;-5.3951,-.15,6.5634;-5.5438,-.6535,8.2584;-4.3557,1.1377,7.9554;-4.2594,2.264,7.454;-3.9337,.9518,8.9784;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724991427016</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">0.002630107043 0.000361803464 0.028284180205 0.008512804672</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">-0.008274993 0.000024837 0.000089317 0.000123388 0.000261088 0.000399975 0.000458998 0.000669549 0.001028850 0.001111405 0.001454662 0.002036441 0.002584778 0.003063511 0.003740386 0.004927611 0.005207095 0.005414735 0.006663934 0.007179697 0.008006232 0.009821121 0.012083308 0.015249684 0.017164380 0.019364159 0.020622746 0.022969351 0.026388603 0.031206083 0.031774629 0.032944337 0.033825930 0.035418740 0.036969414 0.041717707 0.044201279 0.045451243 0.046647347 0.048802039 0.050005617 0.050779326 0.051478106 0.052091393 0.052758334 0.054313554 0.056949141 0.057919264 0.059006088 0.059793352 0.068545330 0.071875073 0.073005023 0.075311372 0.076758311 0.077133950 0.078393055 0.080144416 0.082881395 0.088066472 0.093146933 0.097916445 0.098566878 0.101130594 0.107486258 0.110354562 0.111939294 0.113144354 0.114314666 0.128500920 0.130212768 0.136645029 0.137673335 0.139584327 0.145231108 0.152104595 0.160394278 0.165920001 0.171529569 0.173741677 0.177871654 0.182405123 0.193732490 0.202695428 0.212333772 0.213304711 0.216156013 0.238410577 0.251063904 0.258639020 0.302054075 0.310785047 0.352531312 0.375064215 0.407122625 0.451908400 0.493763538 0.506088418 0.564660833 0.601951418 0.627531236 0.641401705 0.681183363 0.737046773 0.741923505 0.749937961 0.762876714 0.770582533 0.777467116 0.783370966 0.785405103 0.786017371 0.789779802 0.798530236 0.806707648 0.813267566 0.816304592 0.826406273 0.839119699 0.849698953 0.855199224 0.862945584 0.891652093 0.895564726 0.903210313 0.907079559 0.910269812 0.916845405 0.921110812 0.974213499 1.355335077 1.441537941</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="-0.08445549" y3="0.07974474" z3="3.52974144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.27458823" y3="1.08685055" z3="3.24253267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.57376227" y3="-0.66414071" z3="3.04391879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.04889012" y3="-0.02361843" z3="4.62066282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.54461879" y3="-0.12788547" z3="3.12963246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.89021925" y3="-1.11112825" z3="3.49142265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.61669413" y3="-0.14868403" z3="2.02427925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.51007233" y3="0.93435428" z3="3.66916339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.52902187" y3="0.66203716" z3="3.34651797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.27056203" y3="1.91561713" z3="3.21102102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.51687346" y3="1.0786516" z3="5.1889909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.23773385" y3="1.86363938" z3="5.49940211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.53628397" y3="1.42425946" z3="5.56298668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.95019636" y3="-0.19063495" z3="5.92727004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.85302093" y3="-1.51325865" z3="8.07793266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.64080094" y3="-2.09732003" z3="7.5685694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.21687029" y3="-1.30793811" z3="9.10842943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.58887824" y3="-2.38521135" z3="8.1900765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81273049" y3="-3.29217388" z3="8.79111913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.81799425" y3="-1.82232386" z3="8.75279107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.028359" y3="-2.81086378" z3="6.8327272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.74590076" y3="-1.90400443" z3="6.26727842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.83995306" y3="-3.27536835" z3="6.24500893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.1676856" y3="-3.76480368" z3="6.89630253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.43183375" y3="-4.07182694" z3="5.86663778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.12487156" y3="-4.69266729" z3="7.42666298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.40849466" y3="-3.17404666" z3="7.56656311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70614428" y3="-2.23020867" z3="7.07406203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.22634088" y3="-2.94663444" z3="8.63130649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.266605" y3="-3.86898228" z3="7.51526832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.63960434" y3="-1.03614629" z3="5.31267667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66203638" y3="-0.23509061" z3="7.31009096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89260857" y3="0.45413688" z3="7.68223468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.21607512" y3="1.46670397" z3="9.09533611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.19659149" y3="1.97799809" z3="9.12051682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.45572973" y3="2.18007209" z3="9.45948426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25657982" y3="0.62245527" z3="9.80939213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.8662484" y3="0.98321321" z3="7.68785778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.67506894" y3="0.32821191" z3="7.31042988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81004114" y3="1.8526159" z3="7.00986061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.52907612" y3="0.23959945" z3="7.60290647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.38324489" y3="-0.14298079" z3="6.57558587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.53519585" y3="-0.64094769" z3="8.27142105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36031259" y3="1.15637699" z3="7.9670786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.26436799" y3="2.28054699" z3="7.46587534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91942117" y3="0.96226079" z3="8.97886287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a41" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-.0845,.0797,3.5297;.2746,1.0869,3.2425;.5738,-.6641,3.0439;.0489,-.0236,4.6207;-1.5446,-.1279,3.1296;-1.8902,-1.1111,3.4914;-1.6167,-.1487,2.0243;-2.5101,.9344,3.6692;-3.529,.662,3.3465;-2.2706,1.9156,3.211;-2.5169,1.0787,5.189;-3.2377,1.8636,5.4994;-1.5363,1.4243,5.563;-2.9502,-.1906,5.9273;-2.853,-1.5133,8.0779;-3.6408,-2.0973,7.5686;-3.2169,-1.3079,9.1084;-1.5889,-2.3852,8.1901;-1.8127,-3.2922,8.7911;-.818,-1.8223,8.7528;-1.0284,-2.8109,6.8327;-.7459,-1.904,6.2673;-1.84,-3.2754,6.245;.1677,-3.7648,6.8963;.4318,-4.0718,5.8666;-.1249,-4.6927,7.4267;1.4085,-3.174,7.5666;1.7061,-2.2302,7.0741;1.2263,-2.9466,8.6313;2.2666,-3.869,7.5153;-3.6396,-1.0361,5.3127;-2.662,-.2351,7.3101;-1.8926,.4541,7.6822;-7.2161,1.4667,9.0953;-8.1966,1.978,9.1205;-6.4557,2.1801,9.4595;-7.2566,.6225,9.8094;-6.8662,.9832,7.6879;-7.6751,.3282,7.3104;-6.81,1.8526,7.0099;-5.5291,.2396,7.6029;-5.3832,-.143,6.5756;-5.5352,-.6409,8.2714;-4.3603,1.1564,7.9671;-4.2644,2.2805,7.4659;-3.9194,.9623,8.9789;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724964681503</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">0.000831229233 0.000129273452 0.027691684529 0.008511249827</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">-0.008100677 0.000021702 0.000071183 0.000123475 0.000271284 0.000396008 0.000458991 0.000673208 0.001061417 0.001099949 0.001466553 0.002036180 0.002597766 0.003084235 0.003733539 0.005028769 0.005199611 0.005430433 0.006708498 0.007180606 0.008038726 0.009857925 0.012086154 0.015254894 0.017184792 0.019366425 0.020628299 0.022971394 0.026389090 0.031209125 0.031776271 0.032944374 0.033826944 0.035417780 0.036969568 0.041719236 0.044200557 0.045454033 0.046649584 0.048801969 0.050005441 0.050779410 0.051478625 0.052094349 0.052757425 0.054313617 0.056953306 0.057918894 0.059007480 0.059798276 0.068546239 0.071877219 0.073005586 0.075312057 0.076758250 0.077133771 0.078393481 0.080144117 0.082880892 0.088064026 0.093147639 0.097916375 0.098567065 0.101130501 0.107487278 0.110354606 0.111939411 0.113144412 0.114315138 0.128500841 0.130212641 0.136645282 0.137673725 0.139590152 0.145231630 0.152104820 0.160394225 0.165919880 0.171529780 0.173742719 0.177877772 0.182404986 0.193733488 0.202695375 0.212334197 0.213304268 0.216155470 0.238420422 0.251091582 0.258669423 0.302053987 0.310784727 0.352538068 0.375074283 0.407125760 0.451912570 0.493772312 0.506095716 0.564662942 0.601954386 0.627533252 0.641404273 0.681188706 0.737063539 0.741925824 0.749937985 0.762877499 0.770582533 0.777468147 0.783375913 0.785405069 0.786019121 0.789787197 0.798539317 0.806707754 0.813268777 0.816308598 0.826408653 0.839123202 0.849699287 0.855199195 0.862947086 0.891655369 0.895565004 0.903210107 0.907082852 0.910306083 0.916845662 0.921119021 0.974319378 1.355357677 1.441539863</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="-0.08409037" y3="0.07992509" z3="3.54531015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.27674977" y3="1.08390296" z3="3.24928894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.57694433" y3="-0.669445" z3="3.07161047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.04245256" y3="-0.01161516" z3="4.63821385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.54183389" y3="-0.13189356" z3="3.13872131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.88846354" y3="-1.11274081" z3="3.50600113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.60816028" y3="-0.1611335" z3="2.03315116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.51100972" y3="0.93326035" z3="3.66578049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.52810142" y3="0.65760081" z3="3.34010227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.27034661" y3="1.91174903" z3="3.20226257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.52515554" y3="1.08680975" z3="5.18490402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.25303579" y3="1.86852776" z3="5.48670506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.54871596" y3="1.44189644" z3="5.56098221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.95229043" y3="-0.18244674" z3="5.92724334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.84534258" y3="-1.50629713" z3="8.07555857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63642395" y3="-2.08790245" z3="7.56858091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.20578432" y3="-1.29950595" z3="9.10706154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.58381425" y3="-2.38154555" z3="8.18487905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80788772" y3="-3.28526008" z3="8.79044248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.80893605" y3="-1.81848428" z3="8.74179479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.03021126" y3="-2.81472488" z3="6.82706042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.74795863" y3="-1.91141418" z3="6.2558118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.84542768" y3="-3.27997114" z3="6.24481369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.16377213" y3="-3.77122606" z3="6.89164232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.42466729" y3="-4.08379103" z3="5.86280792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.12972824" y3="-4.69582095" z3="7.42719723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.40790403" y3="-3.18084322" z3="7.55625906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70540353" y3="-2.23853141" z3="7.06079358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.23018286" y3="-2.95099416" z3="8.62124862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26464736" y3="-3.87731486" z3="7.50331783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.64804686" y3="-1.02677048" z3="5.31724188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65231167" y3="-0.22996429" z3="7.30602042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88366421" y3="0.46088149" z3="7.67650983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.22871168" y3="1.46461917" z3="9.0886731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21225683" y3="1.9703919" z3="9.10200989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.47636789" y3="2.18296509" z3="9.45947478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.2724179" y3="0.62192376" z3="9.80431876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.86193159" y3="0.97960023" z3="7.68600238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.66460306" y3="0.32182667" z3="7.30093538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.80008363" y3="1.84760697" z3="7.0068607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.52247112" y3="0.2392647" z3="7.61627434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.37014286" y3="-0.15335604" z3="6.59331757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.52918362" y3="-0.63489153" z3="8.29322059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.3581728" y3="1.1626998" z3="7.97736101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.26771784" y3="2.28670543" z3="7.47678495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.90589089" y3="0.96618326" z3="8.98333593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a41" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-.0841,.0799,3.5453;.2767,1.0839,3.2493;.5769,-.6694,3.0716;.0425,-.0116,4.6382;-1.5418,-.1319,3.1387;-1.8885,-1.1127,3.506;-1.6082,-.1611,2.0332;-2.511,.9333,3.6658;-3.5281,.6576,3.3401;-2.2703,1.9117,3.2023;-2.5252,1.0868,5.1849;-3.253,1.8685,5.4867;-1.5487,1.4419,5.561;-2.9523,-.1824,5.9272;-2.8453,-1.5063,8.0756;-3.6364,-2.0879,7.5686;-3.2058,-1.2995,9.1071;-1.5838,-2.3815,8.1849;-1.8079,-3.2853,8.7904;-.8089,-1.8185,8.7418;-1.0302,-2.8147,6.8271;-.748,-1.9114,6.2558;-1.8454,-3.28,6.2448;.1638,-3.7712,6.8916;.4247,-4.0838,5.8628;-.1297,-4.6958,7.4272;1.4079,-3.1808,7.5563;1.7054,-2.2385,7.0608;1.2302,-2.951,8.6212;2.2646,-3.8773,7.5033;-3.648,-1.0268,5.3172;-2.6523,-.23,7.306;-1.8837,.4609,7.6765;-7.2287,1.4646,9.0887;-8.2123,1.9704,9.102;-6.4764,2.183,9.4595;-7.2724,.6219,9.8043;-6.8619,.9796,7.686;-7.6646,.3218,7.3009;-6.8001,1.8476,7.0069;-5.5225,.2393,7.6163;-5.3701,-.1534,6.5933;-5.5292,-.6349,8.2932;-4.3582,1.1627,7.9774;-4.2677,2.2867,7.4768;-3.9059,.9662,8.9833;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725007821210</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">0.000376038692 0.000093221378 0.030050030531 0.008514993138</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">-0.008279778 0.000047826 0.000119018 0.000137728 0.000283104 0.000403155 0.000459026 0.000654349 0.001067282 0.001136997 0.001471909 0.002044971 0.002602940 0.003099781 0.003730955 0.005054216 0.005200959 0.005430566 0.006714114 0.007183063 0.008041740 0.009860029 0.012086140 0.015255099 0.017187546 0.019366353 0.020628395 0.022970496 0.026389403 0.031209699 0.031776312 0.032944387 0.033827318 0.035417587 0.036969582 0.041720433 0.044203524 0.045454497 0.046649179 0.048802598 0.050005494 0.050779369 0.051478473 0.052094741 0.052757424 0.054314328 0.056953068 0.057918743 0.059007478 0.059796954 0.068546257 0.071876964 0.073005200 0.075312253 0.076758067 0.077133735 0.078394836 0.080143751 0.082880477 0.088067908 0.093147896 0.097916333 0.098567246 0.101130673 0.107486949 0.110354604 0.111939406 0.113144465 0.114315087 0.128500826 0.130212585 0.136645419 0.137673626 0.139589158 0.145232501 0.152104682 0.160394279 0.165919769 0.171529789 0.173742730 0.177877302 0.182404802 0.193733480 0.202694869 0.212334201 0.213303917 0.216156850 0.238419761 0.251092820 0.258668677 0.302053958 0.310784988 0.352537557 0.375075358 0.407125777 0.451913525 0.493772636 0.506096406 0.564662717 0.601954764 0.627532821 0.641404266 0.681188561 0.737063183 0.741925788 0.749938488 0.762877554 0.770582558 0.777468606 0.783376374 0.785405356 0.786019726 0.789789495 0.798539275 0.806707780 0.813269138 0.816308679 0.826409151 0.839123045 0.849699305 0.855199165 0.862946905 0.891656444 0.895565297 0.903209836 0.907082818 0.910309955 0.916845653 0.921119170 0.974317941 1.355358929 1.441541005</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="-0.08200526" y3="0.08073672" z3="3.56458078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.28025319" y3="1.08266182" z3="3.26375779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.58315324" y3="-0.67163198" z3="3.1016605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.03619663" y3="-0.00243618" z3="4.65901794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.53651621" y3="-0.13544931" z3="3.14873764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.88378676" y3="-1.11510118" z3="3.51844656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.59523648" y3="-0.17044562" z3="2.04295624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.51109334" y3="0.93046226" z3="3.66428985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.52579768" y3="0.65064405" z3="3.33464546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.27024521" y3="1.90698908" z3="3.19686511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.53301395" y3="1.09141996" z3="5.1825791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.26757457" y3="1.86905183" z3="5.47878281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.56069176" y3="1.45481809" z3="5.56114204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.95489031" y3="-0.17715269" z3="5.92823366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.8399147" y3="-1.49788592" z3="8.0780012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63394617" y3="-2.07995748" z3="7.57626441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.19459261" y3="-1.2894639" z3="9.11113476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.57828457" y3="-2.37331194" z3="8.18164704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7987187" y3="-3.27392772" z3="8.79320328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.79877031" y3="-1.80821965" z3="8.73010534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.03489258" y3="-2.81403224" z3="6.82206579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.75346768" y3="-1.91439471" z3="6.24453809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.85510093" y3="-3.27996902" z3="6.24733627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.15628882" y3="-3.77429832" z3="6.88391386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.41067345" y3="-4.09187145" z3="5.85495325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.13788323" y3="-4.69572457" z3="7.42461509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.4060193" y3="-3.18602704" z3="7.53993477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70423751" y3="-2.24636993" z3="7.03981342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.23474806" y3="-2.95215322" z3="8.60514354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25999813" y3="-3.88574928" z3="7.48470834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.6517188" y3="-1.02331861" z3="5.32232162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65118181" y3="-0.22213034" z3="7.30634664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88151959" y3="0.46948475" z3="7.673243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.2351849" y3="1.46523485" z3="9.08016099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21877628" y3="1.97091778" z3="9.08269758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.48616208" y3="2.18517513" z3="9.45399857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.28516014" y3="0.62564652" z3="9.79918051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.85674312" y3="0.97413957" z3="7.68296918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.65649975" y3="0.3151734" z3="7.29405881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.78822281" y3="1.83927019" z3="7.00057038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.51741521" y3="0.23295583" z3="7.62703163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.36186065" y3="-0.17042143" z3="6.60867392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.52716119" y3="-0.63416612" z3="8.31322854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.35333648" y3="1.15971708" z3="7.98222657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.26933795" y3="2.28429523" z3="7.48051818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.89883343" y3="0.96727189" z3="8.98758817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a41" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-.082,.0807,3.5646;.2803,1.0827,3.2638;.5832,-.6716,3.1017;.0362,-.0024,4.659;-1.5365,-.1354,3.1487;-1.8838,-1.1151,3.5184;-1.5952,-.1704,2.043;-2.5111,.9305,3.6643;-3.5258,.6506,3.3346;-2.2702,1.907,3.1969;-2.533,1.0914,5.1826;-3.2676,1.8691,5.4788;-1.5607,1.4548,5.5611;-2.9549,-.1772,5.9282;-2.8399,-1.4979,8.078;-3.6339,-2.08,7.5763;-3.1946,-1.2895,9.1111;-1.5783,-2.3733,8.1816;-1.7987,-3.2739,8.7932;-.7988,-1.8082,8.7301;-1.0349,-2.814,6.8221;-.7535,-1.9144,6.2445;-1.8551,-3.28,6.2473;.1563,-3.7743,6.8839;.4107,-4.0919,5.855;-.1379,-4.6957,7.4246;1.406,-3.186,7.5399;1.7042,-2.2464,7.0398;1.2347,-2.9522,8.6051;2.26,-3.8857,7.4847;-3.6517,-1.0233,5.3223;-2.6512,-.2221,7.3063;-1.8815,.4695,7.6732;-7.2352,1.4652,9.0802;-8.2188,1.9709,9.0827;-6.4862,2.1852,9.454;-7.2852,.6256,9.7992;-6.8567,.9741,7.683;-7.6565,.3152,7.2941;-6.7882,1.8393,7.0006;-5.5174,.233,7.627;-5.3619,-.1704,6.6087;-5.5272,-.6342,8.3132;-4.3533,1.1597,7.9822;-4.2693,2.2843,7.4805;-3.8988,.9673,8.9876;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725044345300</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">0.000836976864 0.000112473940 0.029954691296 0.008511203228</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">-0.008303124 0.000039536 0.000102006 0.000150392 0.000282059 0.000398650 0.000459037 0.000648449 0.001073533 0.001179931 0.001476966 0.002057754 0.002611007 0.003105930 0.003735400 0.005054663 0.005200887 0.005430730 0.006714323 0.007183252 0.008043156 0.009865133 0.012086233 0.015256281 0.017186883 0.019366310 0.020628489 0.022970748 0.026389276 0.031209672 0.031776000 0.032944366 0.033826992 0.035417704 0.036969792 0.041720606 0.044203247 0.045454412 0.046648899 0.048802769 0.050005562 0.050779329 0.051478251 0.052094764 0.052757259 0.054313858 0.056953092 0.057917912 0.059006744 0.059795144 0.068545748 0.071876978 0.073004905 0.075311731 0.076757800 0.077133789 0.078394260 0.080143253 0.082880132 0.088066961 0.093147863 0.097916388 0.098567262 0.101130611 0.107486837 0.110354505 0.111939251 0.113144427 0.114314963 0.128500788 0.130212529 0.136645407 0.137673560 0.139589067 0.145232168 0.152104543 0.160394339 0.165919649 0.171529762 0.173742792 0.177879348 0.182404737 0.193733640 0.202694753 0.212333438 0.213303010 0.216159166 0.238418703 0.251090175 0.258668914 0.302053845 0.310785007 0.352537393 0.375074908 0.407125761 0.451913329 0.493774682 0.506096558 0.564662844 0.601955055 0.627535951 0.641404326 0.681189731 0.737069063 0.741925848 0.749938407 0.762877556 0.770582539 0.777468767 0.783376340 0.785405459 0.786019807 0.789789232 0.798539246 0.806707857 0.813269046 0.816309190 0.826409331 0.839123121 0.849699287 0.855199188 0.862946936 0.891656992 0.895565402 0.903209594 0.907082911 0.910309836 0.916845976 0.921119441 0.974318194 1.355380416 1.441543041</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="-0.07752877" y3="0.08197244" z3="3.5849854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.28500175" y3="1.08304363" z3="3.28175501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.59292869" y3="-0.6714655" z3="3.13161519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.03183393" y3="0.00503415" z3="4.68079353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.52821868" y3="-0.13978383" z3="3.15874817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.87512163" y3="-1.11929113" z3="3.52915319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.57867935" y3="-0.17862268" z3="2.05270339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.50968953" y3="0.92480447" z3="3.6640411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.52159252" y3="0.63976742" z3="3.33016026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.27006214" y3="1.90019016" z3="3.19369317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.53942299" y3="1.09208203" z3="5.18152106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.28003196" y3="1.86598012" z3="5.47243872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.57110847" y3="1.4633524" z3="5.56257577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.95586226" y3="-0.17604315" z3="5.93045481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.8360082" y3="-1.49035765" z3="8.08393887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63280836" y3="-2.07439181" z3="7.58889078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.18382822" y3="-1.28022426" z3="9.11897945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.57291387" y3="-2.36438048" z3="8.18015903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.78775897" y3="-3.26288285" z3="8.79683233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.78917489" y3="-1.79685175" z3="8.72005211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.0406602" y3="-2.81007681" z3="6.81772999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.75985449" y3="-1.91308623" z3="6.23591926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.86655097" y3="-3.27412702" z3="6.2498173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.14728499" y3="-3.77467291" z3="6.87374278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.39332166" y3="-4.09589991" z3="5.84387096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.14686632" y3="-4.69351093" z3="7.41881889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.4037545" y3="-3.18965249" z3="7.51975041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70262445" y3="-2.25278134" z3="7.01477978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.24041002" y3="-2.95185903" z3="8.58537058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25443388" y3="-3.89314158" z3="7.46105781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.64750274" y3="-1.02745634" z3="5.32691663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6540187" y3="-0.21504167" z3="7.30960904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88477988" y3="0.4787603" z3="7.67339254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23791414" y3="1.4683397" z3="9.0733604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.22050005" y3="1.97589982" z3="9.06872798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.48910652" y3="2.18903688" z3="9.4460617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29270684" y3="0.63279823" z3="9.79681799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.85460927" y3="0.96885168" z3="7.68072859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.6537109" y3="0.30881256" z3="7.2923727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.78183479" y3="1.83016656" z3="6.99396029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.51610893" y3="0.22601153" z3="7.63356708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.36017376" y3="-0.18545639" z3="6.6186916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.52793676" y3="-0.63555832" z3="8.32675725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.3511981" y3="1.15501301" z3="7.98299368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27185858" y3="2.2794153" z3="7.47909812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.89785993" y3="0.96773993" z3="8.99048357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a41" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-.0775,.082,3.585;.285,1.083,3.2818;.5929,-.6715,3.1316;.0318,.005,4.6808;-1.5282,-.1398,3.1587;-1.8751,-1.1193,3.5292;-1.5787,-.1786,2.0527;-2.5097,.9248,3.664;-3.5216,.6398,3.3302;-2.2701,1.9002,3.1937;-2.5394,1.0921,5.1815;-3.28,1.866,5.4724;-1.5711,1.4634,5.5626;-2.9559,-.176,5.9305;-2.836,-1.4904,8.0839;-3.6328,-2.0744,7.5889;-3.1838,-1.2802,9.119;-1.5729,-2.3644,8.1802;-1.7878,-3.2629,8.7968;-.7892,-1.7969,8.7201;-1.0407,-2.8101,6.8177;-.7599,-1.9131,6.2359;-1.8666,-3.2741,6.2498;.1473,-3.7747,6.8737;.3933,-4.0959,5.8439;-.1469,-4.6935,7.4188;1.4038,-3.1897,7.5198;1.7026,-2.2528,7.0148;1.2404,-2.9519,8.5854;2.2544,-3.8931,7.4611;-3.6475,-1.0275,5.3269;-2.654,-.215,7.3096;-1.8848,.4788,7.6734;-7.2379,1.4683,9.0734;-8.2205,1.9759,9.0687;-6.4891,2.189,9.4461;-7.2927,.6328,9.7968;-6.8546,.9689,7.6807;-7.6537,.3088,7.2924;-6.7818,1.8302,6.994;-5.5161,.226,7.6336;-5.3602,-.1855,6.6187;-5.5279,-.6356,8.3268;-4.3512,1.155,7.983;-4.2719,2.2794,7.4791;-3.8979,.9677,8.9905;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725071602255</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">0.000602937889 0.000093455401 0.029309449957 0.008514074616</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">-0.008334570 0.000032592 0.000113919 0.000140103 0.000277530 0.000396474 0.000459743 0.000645760 0.001072425 0.001180581 0.001476733 0.002057293 0.002611121 0.003105921 0.003735458 0.005057850 0.005201598 0.005432061 0.006714693 0.007183247 0.008045045 0.009869955 0.012086111 0.015259832 0.017189756 0.019366359 0.020629582 0.022970637 0.026390002 0.031210944 0.031775985 0.032944362 0.033827072 0.035417593 0.036969904 0.041720586 0.044203149 0.045454403 0.046648923 0.048802384 0.050005422 0.050779219 0.051478155 0.052094802 0.052756945 0.054313706 0.056952810 0.057916853 0.059007416 0.059793945 0.068546577 0.071877326 0.073004712 0.075311809 0.076757479 0.077133715 0.078395696 0.080142728 0.082879911 0.088067756 0.093147850 0.097916391 0.098567270 0.101130665 0.107486827 0.110354395 0.111939160 0.113144403 0.114314816 0.128500849 0.130212355 0.136645326 0.137673425 0.139588825 0.145232708 0.152105842 0.160393675 0.165919496 0.171529758 0.173742877 0.177878476 0.182404200 0.193733821 0.202693841 0.212332988 0.213302343 0.216157521 0.238416464 0.251090170 0.258669368 0.302053500 0.310785199 0.352537269 0.375074742 0.407125787 0.451913630 0.493774093 0.506096598 0.564662522 0.601954879 0.627535558 0.641404292 0.681188393 0.737069508 0.741925775 0.749938362 0.762877542 0.770582486 0.777468527 0.783376353 0.785405196 0.786019910 0.789788745 0.798539226 0.806707793 0.813268920 0.816309044 0.826409095 0.839123154 0.849699233 0.855199166 0.862946806 0.891656554 0.895565372 0.903209365 0.907083003 0.910309398 0.916845151 0.921119372 0.974315913 1.355377800 1.441542600</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="-0.0721859" y3="0.08220436" z3="3.60606178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.29014787" y3="1.08294403" z3="3.30155637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.60349731" y3="-0.671333" z3="3.16092464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.02893589" y3="0.01006324" z3="4.70289789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.51905471" y3="-0.14503823" z3="3.16996546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.86577707" y3="-1.12427252" z3="3.54137836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.5614612" y3="-0.18795675" z3="2.06375739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.50697983" y3="0.91853718" z3="3.66473913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.51610372" y3="0.62835287" z3="3.32699394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.26829722" y3="1.89254258" z3="3.19107918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.54464042" y3="1.09252344" z3="5.18125488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.29082098" y3="1.86328798" z3="5.46595407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.58023965" y3="1.47093585" z3="5.56485069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.9572921" y3="-0.17452963" z3="5.93364356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.8314414" y3="-1.48377473" z3="8.09006777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63146261" y3="-2.06875048" z3="7.60137964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.17230545" y3="-1.27198748" z3="9.12699204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.56782358" y3="-2.35794256" z3="8.17871567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.77819642" y3="-3.2545934" z3="8.79965368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.77953423" y3="-1.78925456" z3="8.71069061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.04672833" y3="-2.80807513" z3="6.81338389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.76828062" y3="-1.91329816" z3="6.22703348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.87783203" y3="-3.27174851" z3="6.25284945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.13937348" y3="-3.7752828" z3="6.86284497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.37659779" y3="-4.09979465" z3="5.83192849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.15277845" y3="-4.69198053" z3="7.4126114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.40224656" y3="-3.19165608" z3="7.49752045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69971258" y3="-2.25710208" z3="6.98742387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.2476604" y3="-2.95031705" z3="8.56365641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25060181" y3="-3.89757966" z3="7.43446388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.64729877" y3="-1.02931553" z3="5.33253529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65475565" y3="-0.20903555" z3="7.31331618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88629247" y3="0.48692195" z3="7.67441077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24167041" y3="1.47201739" z3="9.06703635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.22422673" y3="1.97962574" z3="9.05663985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.49363322" y3="2.19513148" z3="9.43680602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29842757" y3="0.64114376" z3="9.79570051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.85489066" y3="0.96355838" z3="7.67859311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.65261621" y3="0.30021187" z3="7.29280756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.78129217" y3="1.82044109" z3="6.98644266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.51561117" y3="0.22172527" z3="7.6389776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35810855" y3="-0.19689725" z3="6.62726598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.52769822" y3="-0.63484124" z3="8.33838015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.35164744" y3="1.15435743" z3="7.9836871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27647042" y3="2.27797995" z3="7.47661273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.89886693" y3="0.97230792" z3="8.99240329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-.0722,.0822,3.6061;.2901,1.0829,3.3016;.6035,-.6713,3.1609;.0289,.0101,4.7029;-1.5191,-.145,3.17;-1.8658,-1.1243,3.5414;-1.5615,-.188,2.0638;-2.507,.9185,3.6647;-3.5161,.6284,3.327;-2.2683,1.8925,3.1911;-2.5446,1.0925,5.1813;-3.2908,1.8633,5.466;-1.5802,1.4709,5.5649;-2.9573,-.1745,5.9336;-2.8314,-1.4838,8.0901;-3.6315,-2.0688,7.6014;-3.1723,-1.272,9.127;-1.5678,-2.3579,8.1787;-1.7782,-3.2546,8.7997;-.7795,-1.7893,8.7107;-1.0467,-2.8081,6.8134;-.7683,-1.9133,6.227;-1.8778,-3.2717,6.2528;.1394,-3.7753,6.8628;.3766,-4.0998,5.8319;-.1528,-4.692,7.4126;1.4022,-3.1917,7.4975;1.6997,-2.2571,6.9874;1.2477,-2.9503,8.5637;2.2506,-3.8976,7.4345;-3.6473,-1.0293,5.3325;-2.6548,-.209,7.3133;-1.8863,.4869,7.6744;-7.2417,1.472,9.067;-8.2242,1.9796,9.0566;-6.4936,2.1951,9.4368;-7.2984,.6411,9.7957;-6.8549,.9636,7.6786;-7.6526,.3002,7.2928;-6.7813,1.8204,6.9864;-5.5156,.2217,7.639;-5.3581,-.1969,6.6273;-5.5277,-.6348,8.3384;-4.3516,1.1544,7.9837;-4.2765,2.278,7.4766;-3.8989,.9723,8.9924;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725095011387</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">0.000320914260 0.000060617076 0.029629827561 0.008514222177</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">-0.008331504 0.000023616 0.000107157 0.000161758 0.000274373 0.000399879 0.000460130 0.000647856 0.001072121 0.001180744 0.001476557 0.002057310 0.002611240 0.003105949 0.003736436 0.005057553 0.005201789 0.005431876 0.006715397 0.007183645 0.008045180 0.009870399 0.012086024 0.015260994 0.017189594 0.019366460 0.020629593 0.022970428 0.026390149 0.031210787 0.031776316 0.032944314 0.033827053 0.035417625 0.036969896 0.041721400 0.044203260 0.045454383 0.046648855 0.048802444 0.050005327 0.050779159 0.051478037 0.052094748 0.052756626 0.054313701 0.056952757 0.057915640 0.059007353 0.059793067 0.068545066 0.071877279 0.073004728 0.075311656 0.076757117 0.077133710 0.078395506 0.080141899 0.082879395 0.088067932 0.093147929 0.097916422 0.098567244 0.101130666 0.107486823 0.110354293 0.111939046 0.113144342 0.114314667 0.128501016 0.130212209 0.136645186 0.137673398 0.139588567 0.145232639 0.152104995 0.160393366 0.165919159 0.171529637 0.173742680 0.177878172 0.182403612 0.193733768 0.202693137 0.212331711 0.213300948 0.216157589 0.238416330 0.251088865 0.258670614 0.302053402 0.310785481 0.352537165 0.375074944 0.407125790 0.451913659 0.493774480 0.506096725 0.564662514 0.601954872 0.627536076 0.641404425 0.681188142 0.737071060 0.741925679 0.749938325 0.762877590 0.770582510 0.777468492 0.783376373 0.785405118 0.786019886 0.789788531 0.798539335 0.806707811 0.813268929 0.816309143 0.826409086 0.839123237 0.849699179 0.855199161 0.862947685 0.891656591 0.895565358 0.903209245 0.907082985 0.910309406 0.916844868 0.921119518 0.974319477 1.355378916 1.441549187</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="-0.06491869" y3="0.0837812" z3="3.62678389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.29630209" y3="1.08417195" z3="3.31956945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.61639992" y3="-0.67005972" z3="3.19055447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.02857895" y3="0.01783846" z3="4.72479166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.50787471" y3="-0.15055492" z3="3.18148537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.85341032" y3="-1.1295746" z3="3.55462216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.54250198" y3="-0.19836628" z3="2.07517936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.50319423" y3="0.91140726" z3="3.66511942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.50915707" y3="0.61528625" z3="3.32296128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.26594002" y3="1.88410168" z3="3.18808887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.5499202" y3="1.09247057" z3="5.18064168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.30238147" y3="1.85971228" z3="5.45849803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.58995101" y3="1.47896762" z3="5.56745104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.95801861" y3="-0.17395119" z3="5.93629276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82810076" y3="-1.47819929" z3="8.09535949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63120023" y3="-2.06395936" z3="7.61275812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.16228741" y3="-1.26471094" z3="9.13402138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.5642416" y3="-2.35280106" z3="8.17702255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.77052341" y3="-3.24727533" z3="8.80250017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.77154051" y3="-1.78292756" z3="8.70110282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.05386936" y3="-2.80810392" z3="6.80927905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.77899" y3="-1.91575429" z3="6.21759325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.8895311" y3="-3.27293468" z3="6.25663932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.13158989" y3="-3.77635185" z3="6.85286154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.35978001" y3="-4.10519497" z3="5.82124347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.15699552" y3="-4.69058479" z3="7.40868781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.4004439" y3="-3.19164703" z3="7.47451879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69490848" y3="-2.25972227" z3="6.95782113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.25502315" y3="-2.94550326" z3="8.54087875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24729341" y3="-3.89898723" z3="7.40748001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.64363056" y3="-1.03310334" z3="5.33712696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65643724" y3="-0.20398784" z3="7.31635337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8888566" y3="0.49405775" z3="7.67531213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24444752" y3="1.47572649" z3="9.06322346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.22733224" y3="1.98252806" z3="9.04907251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.49710614" y3="2.2015752" z3="9.42899982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30124242" y3="0.6492107" z3="9.79679801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.85635197" y3="0.95940821" z3="7.67812439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.65320566" y3="0.29303093" z3="7.29587015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.78313573" y3="1.81222654" z3="6.98102822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.51639038" y3="0.21885521" z3="7.64336024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35842443" y3="-0.20502269" z3="6.63402619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.52796877" y3="-0.63377139" z3="8.34753801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.35317848" y3="1.15453688" z3="7.98323351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28166522" y3="2.27720317" z3="7.47289101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.90036703" y3="0.97740962" z3="8.99312316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-.0649,.0838,3.6268;.2963,1.0842,3.3196;.6164,-.6701,3.1906;.0286,.0178,4.7248;-1.5079,-.1506,3.1815;-1.8534,-1.1296,3.5546;-1.5425,-.1984,2.0752;-2.5032,.9114,3.6651;-3.5092,.6153,3.323;-2.2659,1.8841,3.1881;-2.5499,1.0925,5.1806;-3.3024,1.8597,5.4585;-1.59,1.479,5.5675;-2.958,-.174,5.9363;-2.8281,-1.4782,8.0954;-3.6312,-2.064,7.6128;-3.1623,-1.2647,9.134;-1.5642,-2.3528,8.177;-1.7705,-3.2473,8.8025;-.7715,-1.7829,8.7011;-1.0539,-2.8081,6.8093;-.779,-1.9158,6.2176;-1.8895,-3.2729,6.2566;.1316,-3.7764,6.8529;.3598,-4.1052,5.8212;-.157,-4.6906,7.4087;1.4004,-3.1916,7.4745;1.6949,-2.2597,6.9578;1.255,-2.9455,8.5409;2.2473,-3.899,7.4075;-3.6436,-1.0331,5.3371;-2.6564,-.204,7.3164;-1.8889,.4941,7.6753;-7.2444,1.4757,9.0632;-8.2273,1.9825,9.0491;-6.4971,2.2016,9.429;-7.3012,.6492,9.7968;-6.8564,.9594,7.6781;-7.6532,.293,7.2959;-6.7831,1.8122,6.981;-5.5164,.2189,7.6434;-5.3584,-.205,6.634;-5.528,-.6338,8.3475;-4.3532,1.1545,7.9832;-4.2817,2.2772,7.4729;-3.9004,.9774,8.9931;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725115028517</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">0.000295553329 0.000066133001 0.030871868857 0.008515956223</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001522567860 0.001015045240</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008331132 0.000021618 0.000125177 0.000133833 0.000278006 0.000399141 0.000461383 0.000648079 0.001072109 0.001180499 0.001477954 0.002057443 0.002612739 0.003106345 0.003740907 0.005061071 0.005202860 0.005431573 0.006718667 0.007184616 0.008045303 0.009872116 0.012086263 0.015263094 0.017189545 0.019366944 0.020629842 0.022970258 0.026390456 0.031210998 0.031776599 0.032944285 0.033827038 0.035417832 0.036969958 0.041722517 0.044203732 0.045454437 0.046648805 0.048802562 0.050005228 0.050778977 0.051477892 0.052094738 0.052756645 0.054313751 0.056952319 0.057914494 0.059007625 0.059792345 0.068543549 0.071877229 0.073004626 0.075311588 0.076756567 0.077133568 0.078395372 0.080140933 0.082879022 0.088067981 0.093147923 0.097916448 0.098567217 0.101130740 0.107486704 0.110354082 0.111938853 0.113144273 0.114314710 0.128501023 0.130212221 0.136644965 0.137673166 0.139588325 0.145232645 0.152106650 0.160393123 0.165918820 0.171529493 0.173742769 0.177877980 0.182403015 0.193733729 0.202692546 0.212332698 0.213300066 0.216157432 0.238411464 0.251087882 0.258670295 0.302053523 0.310785728 0.352537386 0.375074827 0.407125759 0.451913779 0.493774628 0.506097840 0.564663561 0.601954976 0.627536689 0.641404395 0.681188651 0.737071821 0.741925555 0.749938343 0.762877691 0.770582440 0.777468333 0.783376377 0.785405258 0.786019855 0.789789575 0.798539274 0.806707769 0.813269348 0.816309163 0.826409234 0.839123405 0.849699396 0.855199158 0.862947484 0.891656536 0.895565506 0.903208919 0.907082990 0.910309441 0.916845312 0.921119501 0.974324810 1.355379666 1.441550459</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="-0.0579317" y3="0.08315343" z3="3.64729795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.30242147" y3="1.08371982" z3="3.34005068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.62810835" y3="-0.66948431" z3="3.21709432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.028986" y3="0.01994421" z3="4.7457342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.49737878" y3="-0.15646838" z3="3.19367128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.84275582" y3="-1.13500038" z3="3.56836749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.52472911" y3="-0.20867488" z3="2.08744355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49839705" y3="0.90472878" z3="3.66684779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.50158115" y3="0.60418421" z3="3.32072356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.26122876" y3="1.87592835" z3="3.18681526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.55338565" y3="1.09176914" z3="5.18120115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.30995722" y3="1.85679997" z3="5.45307988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.59691896" y3="1.48316572" z3="5.57088516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.96052944" y3="-0.17296086" z3="5.93956782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82575967" y3="-1.47352014" z3="8.10078672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63187217" y3="-2.05963567" z3="7.62371769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.15353848" y3="-1.25872987" z3="9.14112775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.56162688" y3="-2.3483437" z3="8.17528313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7634125" y3="-3.24099887" z3="8.80476054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76481563" y3="-1.77726761" z3="8.69171555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.06191025" y3="-2.80774275" z3="6.80498825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.7919558" y3="-1.91732863" z3="6.20820337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.90172487" y3="-3.27456879" z3="6.26045986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.12410243" y3="-3.77555923" z3="6.8422117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.34339069" y3="-4.10842241" z3="5.80998824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.15950159" y3="-4.68760846" z3="7.40413732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.39814615" y3="-3.18816221" z3="7.45045099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.68827342" y3="-2.25868071" z3="6.92694926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.2616784" y3="-2.9371054" z3="8.51682623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24433156" y3="-3.89591151" z3="7.37955597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.6466995" y3="-1.03350175" z3="5.34262617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65813662" y3="-0.19976051" z3="7.32002797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89031822" y3="0.49920684" z3="7.67655155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.2469047" y3="1.48021704" z3="9.0579195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.23032812" y3="1.9860546" z3="9.03921707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.50047663" y3="2.20930224" z3="9.41915721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30364155" y3="0.65882776" z3="9.79733055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.85693907" y3="0.95451804" z3="7.67670024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.65286168" y3="0.28483761" z3="7.29810681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.78366332" y3="1.80261265" z3="6.97385023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.51626095" y3="0.21480256" z3="7.6484035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35701184" y3="-0.21599378" z3="6.6419663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.52787839" y3="-0.63306076" z3="8.35854731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.35382544" y3="1.15381299" z3="7.98342097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28600717" y3="2.27548233" z3="7.4696338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.90154262" y3="0.98187948" z3="8.9944864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-.0579,.0832,3.6473;.3024,1.0837,3.3401;.6281,-.6695,3.2171;.029,.0199,4.7457;-1.4974,-.1565,3.1937;-1.8428,-1.135,3.5684;-1.5247,-.2087,2.0874;-2.4984,.9047,3.6668;-3.5016,.6042,3.3207;-2.2612,1.8759,3.1868;-2.5534,1.0918,5.1812;-3.31,1.8568,5.4531;-1.5969,1.4832,5.5709;-2.9605,-.173,5.9396;-2.8258,-1.4735,8.1008;-3.6319,-2.0596,7.6237;-3.1535,-1.2587,9.1411;-1.5616,-2.3483,8.1753;-1.7634,-3.241,8.8048;-.7648,-1.7773,8.6917;-1.0619,-2.8077,6.805;-.792,-1.9173,6.2082;-1.9017,-3.2746,6.2605;.1241,-3.7756,6.8422;.3434,-4.1084,5.81;-.1595,-4.6876,7.4041;1.3981,-3.1882,7.4505;1.6883,-2.2587,6.9269;1.2617,-2.9371,8.5168;2.2443,-3.8959,7.3796;-3.6467,-1.0335,5.3426;-2.6581,-.1998,7.32;-1.8903,.4992,7.6766;-7.2469,1.4802,9.0579;-8.2303,1.9861,9.0392;-6.5005,2.2093,9.4192;-7.3036,.6588,9.7973;-6.8569,.9545,7.6767;-7.6529,.2848,7.2981;-6.7837,1.8026,6.9739;-5.5163,.2148,7.6484;-5.357,-.216,6.642;-5.5279,-.6331,8.3585;-4.3538,1.1538,7.9834;-4.286,2.2755,7.4696;-3.9015,.9819,8.9945;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725132552293</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">0.000514751704 0.000088530731 0.032842932129 0.008512308340</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">-0.008331119 -0.000021809 0.000102427 0.000193318 0.000276713 0.000399147 0.000463472 0.000647751 0.001074399 0.001181566 0.001480473 0.002057438 0.002616166 0.003106658 0.003747191 0.005064430 0.005206630 0.005431748 0.006721761 0.007187406 0.008045811 0.009878204 0.012086234 0.015266457 0.017189644 0.019368892 0.020630536 0.022970097 0.026391295 0.031211318 0.031777030 0.032944264 0.033827022 0.035418258 0.036970143 0.041724603 0.044205228 0.045454487 0.046648799 0.048802479 0.050005143 0.050779003 0.051477900 0.052094667 0.052756540 0.054313646 0.056952217 0.057913196 0.059008780 0.059791133 0.068541787 0.071877209 0.073004693 0.075311840 0.076756055 0.077133488 0.078395373 0.080140169 0.082878628 0.088067992 0.093148051 0.097916433 0.098567188 0.101130720 0.107486598 0.110353875 0.111938602 0.113144163 0.114314579 0.128501360 0.130212893 0.136644728 0.137673018 0.139588037 0.145232596 0.152107884 0.160392834 0.165918474 0.171529334 0.173743155 0.177877806 0.182402573 0.193733666 0.202692216 0.212330850 0.213302913 0.216156607 0.238409600 0.251088436 0.258670259 0.302053095 0.310785933 0.352538851 0.375074761 0.407125719 0.451914026 0.493774633 0.506100450 0.564665298 0.601955291 0.627537789 0.641404530 0.681189404 0.737072591 0.741925437 0.749938307 0.762877966 0.770582494 0.777468561 0.783376474 0.785405002 0.786019728 0.789791144 0.798539272 0.806707822 0.813269176 0.816309170 0.826409768 0.839123301 0.849699483 0.855199353 0.862950068 0.891656638 0.895565511 0.903208795 0.907082994 0.910309277 0.916844915 0.921119536 0.974344678 1.355383720 1.441568016</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="-0.04904873" y3="0.08332995" z3="3.66901144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.31044284" y3="1.08295629" z3="3.35693538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.64299562" y3="-0.670981" z3="3.24993725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.02930806" y3="0.02873457" z3="4.76917515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.48425278" y3="-0.16401186" z3="3.20556029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.82852293" y3="-1.14199214" z3="3.58278011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.50318935" y3="-0.22224321" z3="2.09927305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49313725" y3="0.89587016" z3="3.66592401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.49274968" y3="0.58911239" z3="3.31439158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.25694134" y3="1.86553461" z3="3.18225475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.55907317" y3="1.09088098" z3="5.17919302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.32269555" y3="1.85243172" z3="5.44269794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.60767485" y3="1.49131395" z3="5.57331692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.96192828" y3="-0.17336095" z3="5.94072664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82467191" y3="-1.46940756" z3="8.1041244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63318626" y3="-2.05622289" z3="7.63207793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.14690849" y3="-1.25333359" z3="9.14585018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.56028179" y3="-2.3444464" z3="8.17269608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.75850977" y3="-3.23561119" z3="8.80540747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7601652" y3="-1.77251346" z3="8.68291378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.06918129" y3="-2.80739391" z3="6.8004962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.80307634" y3="-1.91867572" z3="6.1996498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.91236548" y3="-3.27543964" z3="6.26252702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.11725001" y3="-3.77484987" z3="6.83248931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.3284328" y3="-4.11200874" z3="5.79997484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.16158654" y3="-4.68462315" z3="7.40046326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.39589904" y3="-3.18441019" z3="7.42790984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.681743" y3="-2.25747641" z3="6.89757891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.26771809" y3="-2.92812632" z3="8.49407097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24161202" y3="-3.89239612" z3="7.35383502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.64274341" y3="-1.03833495" z3="5.34529545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66126846" y3="-0.19608021" z3="7.32154589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89412394" y3="0.50456651" z3="7.67641022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24747535" y3="1.48272249" z3="9.05859224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.23105538" y3="1.98771179" z3="9.03957606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.50097272" y3="2.21342064" z3="9.41606252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3028971" y3="0.66387978" z3="9.80067374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.85915922" y3="0.95297016" z3="7.67893004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.65531593" y3="0.28181243" z3="7.30374716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.78706293" y3="1.79880298" z3="6.97349081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.51843886" y3="0.21405196" z3="7.65068601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.36075371" y3="-0.21799885" z3="6.64510597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.52919788" y3="-0.63229317" z3="8.36218325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.35577443" y3="1.15408059" z3="7.9821107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.2899997" y3="2.27502983" z3="7.46612071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.90398432" y3="0.98547391" z3="8.99411493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-.049,.0833,3.669;.3104,1.083,3.3569;.643,-.671,3.2499;.0293,.0287,4.7692;-1.4843,-.164,3.2056;-1.8285,-1.142,3.5828;-1.5032,-.2222,2.0993;-2.4931,.8959,3.6659;-3.4927,.5891,3.3144;-2.2569,1.8655,3.1823;-2.5591,1.0909,5.1792;-3.3227,1.8524,5.4427;-1.6077,1.4913,5.5733;-2.9619,-.1734,5.9407;-2.8247,-1.4694,8.1041;-3.6332,-2.0562,7.6321;-3.1469,-1.2533,9.1459;-1.5603,-2.3444,8.1727;-1.7585,-3.2356,8.8054;-.7602,-1.7725,8.6829;-1.0692,-2.8074,6.8005;-.8031,-1.9187,6.1996;-1.9124,-3.2754,6.2625;.1173,-3.7748,6.8325;.3284,-4.112,5.8;-.1616,-4.6846,7.4005;1.3959,-3.1844,7.4279;1.6817,-2.2575,6.8976;1.2677,-2.9281,8.4941;2.2416,-3.8924,7.3538;-3.6427,-1.0383,5.3453;-2.6613,-.1961,7.3215;-1.8941,.5046,7.6764;-7.2475,1.4827,9.0586;-8.2311,1.9877,9.0396;-6.501,2.2134,9.4161;-7.3029,.6639,9.8007;-6.8592,.953,7.6789;-7.6553,.2818,7.3037;-6.7871,1.7988,6.9735;-5.5184,.2141,7.6507;-5.3608,-.218,6.6451;-5.5292,-.6323,8.3622;-4.3558,1.1541,7.9821;-4.29,2.275,7.4661;-3.904,.9855,8.9941;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725147063794</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">0.000524981271 0.000145476865 0.032344683257 0.008516971526</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">-0.008331222 -0.000085723 0.000104190 0.000224237 0.000277100 0.000399262 0.000470407 0.000655259 0.001078095 0.001182989 0.001497497 0.002057695 0.002626468 0.003106902 0.003763813 0.005069823 0.005212326 0.005432589 0.006730343 0.007192423 0.008046445 0.009885195 0.012086505 0.015268427 0.017190172 0.019374419 0.020631619 0.022970163 0.026392131 0.031212464 0.031777235 0.032944253 0.033827024 0.035419727 0.036970982 0.041726818 0.044208807 0.045455189 0.046648759 0.048802468 0.050005096 0.050779435 0.051477585 0.052094611 0.052758897 0.054313578 0.056955140 0.057912108 0.059016506 0.059790972 0.068541352 0.071877234 0.073006354 0.075314615 0.076756004 0.077133521 0.078395396 0.080140732 0.082878534 0.088068050 0.093148148 0.097916464 0.098567191 0.101130732 0.107486491 0.110353618 0.111938504 0.113144047 0.114315711 0.128501559 0.130216509 0.136645540 0.137672860 0.139587927 0.145232530 0.152120582 0.160393202 0.165918399 0.171529150 0.173745503 0.177877753 0.182403896 0.193733959 0.202695108 0.212335010 0.213328024 0.216174429 0.238406311 0.251101271 0.258675252 0.302056942 0.310785986 0.352542697 0.375074792 0.407126843 0.451914582 0.493774627 0.506116662 0.564677932 0.601956272 0.627545109 0.641404486 0.681194801 0.737074885 0.741925295 0.749938238 0.762878944 0.770582438 0.777471566 0.783377530 0.785404893 0.786019644 0.789813030 0.798539190 0.806707917 0.813269324 0.816309832 0.826417239 0.839123342 0.849699667 0.855199358 0.862949618 0.891657921 0.895568160 0.903208454 0.907083079 0.910309302 0.916854131 0.921119533 0.974368808 1.355385228 1.441586292</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="-0.04169384" y3="0.08233728" z3="3.68709205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.3161348" y3="1.08321782" z3="3.37859376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.65375574" y3="-0.6678161" z3="3.26935499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.0328886" y3="0.02581789" z3="4.78618737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.47387143" y3="-0.1695163" z3="3.21774762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.81808896" y3="-1.14697694" z3="3.59649011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.48698206" y3="-0.23151144" z3="2.11198932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.48684151" y3="0.88960716" z3="3.6689512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.48397233" y3="0.57950293" z3="3.31425866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.24997182" y3="1.8577447" z3="3.18278224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.55987867" y3="1.08923781" z3="5.18063352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.32497633" y3="1.84982868" z3="5.43911318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.61096966" y3="1.49116959" z3="5.57670886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.96454154" y3="-0.17257744" z3="5.94438666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82320611" y3="-1.46534192" z3="8.10967196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63466885" y3="-2.05224484" z3="7.64273507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.13940727" y3="-1.24803874" z3="9.1529549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.55866892" y3="-2.34068896" z3="8.1712946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.75260144" y3="-3.23029828" z3="8.80755132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75469543" y3="-1.7676483" z3="8.674354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.07774779" y3="-2.80713697" z3="6.79650076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.81667024" y3="-1.92010261" z3="6.19090011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.92493307" y3="-3.27709376" z3="6.26625225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.10968353" y3="-3.77354132" z3="6.82218328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.31179444" y3="-4.11521662" z3="5.78927587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.1632644" y3="-4.68091928" z3="7.39690532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.3932238" y3="-3.1790899" z3="7.40319554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.67377286" y3="-2.2548735" z3="6.86523422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27422139" y3="-2.9170454" z3="8.46909409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23875669" y3="-3.88692676" z3="7.32556492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.64763238" y3="-1.03765908" z3="5.3509218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6629349" y3="-0.19259613" z3="7.32547624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89547736" y3="0.50869062" z3="7.67820059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.25085821" y3="1.48818691" z3="9.05275998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.23552375" y3="1.99180854" z3="9.02844487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.50570611" y3="2.22308071" z3="9.40498272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3054716" y3="0.67529457" z3="9.80190981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.86034964" y3="0.9471744" z3="7.67729776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.65531293" y3="0.27188439" z3="7.30629251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.7886418" y3="1.78755877" z3="6.96488872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.51836619" y3="0.20912539" z3="7.65700523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35872679" y3="-0.23218914" z3="6.65478061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.5286895" y3="-0.63140196" z3="8.3763914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.35694557" y3="1.15366019" z3="7.98273274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29518812" y3="2.27311359" z3="7.46221501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.90472414" y3="0.99086593" z3="8.99563051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-.0417,.0823,3.6871;.3161,1.0832,3.3786;.6538,-.6678,3.2694;.0329,.0258,4.7862;-1.4739,-.1695,3.2177;-1.8181,-1.147,3.5965;-1.487,-.2315,2.112;-2.4868,.8896,3.669;-3.484,.5795,3.3143;-2.25,1.8577,3.1828;-2.5599,1.0892,5.1806;-3.325,1.8498,5.4391;-1.611,1.4912,5.5767;-2.9645,-.1726,5.9444;-2.8232,-1.4653,8.1097;-3.6347,-2.0522,7.6427;-3.1394,-1.248,9.153;-1.5587,-2.3407,8.1713;-1.7526,-3.2303,8.8076;-.7547,-1.7676,8.6744;-1.0777,-2.8071,6.7965;-.8167,-1.9201,6.1909;-1.9249,-3.2771,6.2663;.1097,-3.7735,6.8222;.3118,-4.1152,5.7893;-.1633,-4.6809,7.3969;1.3932,-3.1791,7.4032;1.6738,-2.2549,6.8652;1.2742,-2.917,8.4691;2.2388,-3.8869,7.3256;-3.6476,-1.0377,5.3509;-2.6629,-.1926,7.3255;-1.8955,.5087,7.6782;-7.2509,1.4882,9.0528;-8.2355,1.9918,9.0284;-6.5057,2.2231,9.405;-7.3055,.6753,9.8019;-6.8603,.9472,7.6773;-7.6553,.2719,7.3063;-6.7886,1.7876,6.9649;-5.5184,.2091,7.657;-5.3587,-.2322,6.6548;-5.5287,-.6314,8.3764;-4.3569,1.1537,7.9827;-4.2952,2.2731,7.4622;-3.9047,.9909,8.9956;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725158841386</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">0.000730675827 0.000198336461 0.039431175714 0.008516902319</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">-0.008331061 -0.000228519 0.000102441 0.000275394 0.000301389 0.000401567 0.000495310 0.000675093 0.001087983 0.001183398 0.001575626 0.002063176 0.002664445 0.003107302 0.003805401 0.005075292 0.005221677 0.005438111 0.006745107 0.007201072 0.008046602 0.009897993 0.012087312 0.015268070 0.017190668 0.019389806 0.020633362 0.022970740 0.026393702 0.031216439 0.031777231 0.032944264 0.033827004 0.035423350 0.036974324 0.041728259 0.044217987 0.045456569 0.046648697 0.048802435 0.050005471 0.050781597 0.051477362 0.052094554 0.052762195 0.054313438 0.056969553 0.057910728 0.059033937 0.059791095 0.068539528 0.071877291 0.073010948 0.075323426 0.076758321 0.077133849 0.078395425 0.080143792 0.082879317 0.088068203 0.093148748 0.097916456 0.098567206 0.101130710 0.107486471 0.110353407 0.111938312 0.113143929 0.114319106 0.128501868 0.130224827 0.136649478 0.137672714 0.139587594 0.145232582 0.152135407 0.160394885 0.165922964 0.171528935 0.173752033 0.177877533 0.182410073 0.193733872 0.202708802 0.212333145 0.213409064 0.216212988 0.238435668 0.251146967 0.258697741 0.302058238 0.310786690 0.352560478 0.375074699 0.407130733 0.451929481 0.493776510 0.506166730 0.564707630 0.601960581 0.627561659 0.641405262 0.681202816 0.737076965 0.741925165 0.749938305 0.762881214 0.770582743 0.777487840 0.783380668 0.785404683 0.786020796 0.789878019 0.798539367 0.806708837 0.813269661 0.816310546 0.826448601 0.839123686 0.849700505 0.855200415 0.862963756 0.891662595 0.895569391 0.903208758 0.907083039 0.910309647 0.916867384 0.921119496 0.974406364 1.355386344 1.441632808</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="-0.03347631" y3="0.08218541" z3="3.70865011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.32477859" y3="1.07986269" z3="3.38785206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.6682793" y3="-0.67488013" z3="3.30878617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.03052243" y3="0.0427395" z3="4.81132537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.46136964" y3="-0.17796066" z3="3.22952162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.804542" y3="-1.15443606" z3="3.61186718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.46615848" y3="-0.24729591" z3="2.12359564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.48218923" y3="0.88040243" z3="3.66728769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.47568838" y3="0.56412933" z3="3.30678619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.24606129" y3="1.84691662" z3="3.177343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.56713514" y3="1.08869348" z3="5.17809785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.34104654" y3="1.84517019" z3="5.42702242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6241208" y3="1.50198642" z3="5.57980474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.9666343" y3="-0.17307877" z3="5.94504393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82260326" y3="-1.46266416" z3="8.11177248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.6359765" y3="-2.04999506" z3="7.64894138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.13414305" y3="-1.24458167" z3="9.1561711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.5580501" y3="-2.33841692" z3="8.16834217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.74928807" y3="-3.22720278" z3="8.80643974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75164599" y3="-1.76525302" z3="8.66695126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.08387527" y3="-2.80675867" z3="6.79208863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82670188" y3="-1.92060748" z3="6.18390175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.93326761" y3="-3.27792108" z3="6.26701228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.10453747" y3="-3.77201353" z3="6.81272791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.29972773" y3="-4.11678944" z3="5.77970355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.16321798" y3="-4.67778401" z3="7.392163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.39131812" y3="-3.17427505" z3="7.38237132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.66695027" y3="-2.25194598" z3="6.83892568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27951659" y3="-2.90824299" z3="8.44786922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23700876" y3="-3.8815574" z3="7.30151377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.64484544" y3="-1.04218248" z3="5.35303654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66599592" y3="-0.18999621" z3="7.32641655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89880137" y3="0.51239319" z3="7.6776526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.25008416" y3="1.49044447" z3="9.05431169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.23405241" y3="1.9942881" z3="9.03067774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.50397002" y3="2.22525194" z3="9.40357498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30459148" y3="0.67918064" z3="9.80458799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.86178205" y3="0.94751571" z3="7.67998991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.65753637" y3="0.27224578" z3="7.31162345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.79039208" y3="1.78648056" z3="6.96656478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.52056613" y3="0.20963469" z3="7.65808363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.36279072" y3="-0.22978262" z3="6.65599635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.53105845" y3="-0.63095165" z3="8.3760604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.35830034" y3="1.1531701" z3="7.98220594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29741356" y3="2.27261669" z3="7.46150286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.90723575" y3="0.99172205" z3="8.99572365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-.0335,.0822,3.7087;.3248,1.0799,3.3879;.6683,-.6749,3.3088;.0305,.0427,4.8113;-1.4614,-.178,3.2295;-1.8045,-1.1544,3.6119;-1.4662,-.2473,2.1236;-2.4822,.8804,3.6673;-3.4757,.5641,3.3068;-2.2461,1.8469,3.1773;-2.5671,1.0887,5.1781;-3.341,1.8452,5.427;-1.6241,1.502,5.5798;-2.9666,-.1731,5.945;-2.8226,-1.4627,8.1118;-3.636,-2.05,7.6489;-3.1341,-1.2446,9.1562;-1.5581,-2.3384,8.1683;-1.7493,-3.2272,8.8064;-.7516,-1.7653,8.667;-1.0839,-2.8068,6.7921;-.8267,-1.9206,6.1839;-1.9333,-3.2779,6.267;.1045,-3.772,6.8127;.2997,-4.1168,5.7797;-.1632,-4.6778,7.3922;1.3913,-3.1743,7.3824;1.667,-2.2519,6.8389;1.2795,-2.9082,8.4479;2.237,-3.8816,7.3015;-3.6448,-1.0422,5.353;-2.666,-.19,7.3264;-1.8988,.5124,7.6777;-7.2501,1.4904,9.0543;-8.2341,1.9943,9.0307;-6.504,2.2253,9.4036;-7.3046,.6792,9.8046;-6.8618,.9475,7.68;-7.6575,.2722,7.3116;-6.7904,1.7865,6.9666;-5.5206,.2096,7.6581;-5.3628,-.2298,6.656;-5.5311,-.631,8.3761;-4.3583,1.1532,7.9822;-4.2974,2.2726,7.4615;-3.9072,.9917,8.9957;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725167507760</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">0.001455392066 0.000303437441 0.033543368797 0.008511606967</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">-0.008331805 -0.000339202 0.000109041 0.000275842 0.000310514 0.000405756 0.000507378 0.000681202 0.001091553 0.001185982 0.001708615 0.002086358 0.002735204 0.003107346 0.003881105 0.005078013 0.005228845 0.005452538 0.006762655 0.007211965 0.008046506 0.009910152 0.012089684 0.015277064 0.017191612 0.019417073 0.020634773 0.022971266 0.026395363 0.031223794 0.031777604 0.032944265 0.033827059 0.035428553 0.036979838 0.041727720 0.044233177 0.045458366 0.046648726 0.048802711 0.050007187 0.050784308 0.051477019 0.052094528 0.052768889 0.054313331 0.056988949 0.057911049 0.059059492 0.059796492 0.068539256 0.071877419 0.073018060 0.075338610 0.076762623 0.077133608 0.078395800 0.080152613 0.082880674 0.088069481 0.093149779 0.097916744 0.098567712 0.101130775 0.107486416 0.110353161 0.111938599 0.113143919 0.114330065 0.128501868 0.130233066 0.136658686 0.137672599 0.139587470 0.145232770 0.152164699 0.160402588 0.165939840 0.171529028 0.173768762 0.177877577 0.182419970 0.193734005 0.202722848 0.212336572 0.213570709 0.216350611 0.238454960 0.251204074 0.258784087 0.302076105 0.310788861 0.352603444 0.375074773 0.407159163 0.451973053 0.493786690 0.506292694 0.564785962 0.601970031 0.627581120 0.641407592 0.681209924 0.737077760 0.741925034 0.749938215 0.762885696 0.770582901 0.777509964 0.783385715 0.785404658 0.786024028 0.790086720 0.798539279 0.806711075 0.813270803 0.816312331 0.826541619 0.839124015 0.849700268 0.855202301 0.862971418 0.891664682 0.895573529 0.903213366 0.907082810 0.910310102 0.916906876 0.921120322 0.974418964 1.355386845 1.441657196</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="-0.02500378" y3="0.08110673" z3="3.72933584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.33097506" y3="1.0816339" z3="3.41913757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.68045728" y3="-0.66649836" z3="3.32618661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.03510224" y3="0.03252283" z3="4.82883026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.44894383" y3="-0.18418306" z3="3.24177394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.79196735" y3="-1.16050986" z3="3.62450785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.44563493" y3="-0.25673743" z3="2.13650118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.47566406" y3="0.87225108" z3="3.66847043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.46585937" y3="0.55108958" z3="3.30390069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.2394726" y3="1.83718327" z3="3.17565983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.56904693" y3="1.08565152" z3="5.17721539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.34392355" y3="1.84104252" z3="5.42075728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.62885628" y3="1.5000641" z3="5.58054826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.96991951" y3="-0.1738239" z3="5.9464274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82261607" y3="-1.45912994" z3="8.11541532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63823871" y3="-2.04721013" z3="7.65733457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.129016" y3="-1.23962746" z3="9.16104233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.55755611" y3="-2.33451141" z3="8.16646872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7446938" y3="-3.22153204" z3="8.80845564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7479294" y3="-1.75955478" z3="8.65824276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.09215781" y3="-2.80699795" z3="6.78827218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83998796" y3="-1.92267551" z3="6.17499924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.94486525" y3="-3.28094642" z3="6.2705531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.09766175" y3="-3.7705491" z3="6.80405697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.28377289" y3="-4.12150345" z3="5.77109801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.16374287" y3="-4.67319616" z3="7.39175806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38917016" y3="-3.16715806" z3="7.35808138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.6590884" y3="-2.2483023" z3="6.80538232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.28679882" y3="-2.89355422" z3="8.4229843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23485813" y3="-3.87411273" z3="7.27461279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.64807995" y3="-1.04424134" z3="5.3560109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66937593" y3="-0.18726006" z3="7.3280623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.90224022" y3="0.51624511" z3="7.67717288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.25176115" y3="1.4941289" z3="9.05359139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.23674677" y3="1.99672014" z3="9.02853374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.5061894" y3="2.23163575" z3="9.3992738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30420153" y3="0.68588503" z3="9.80767083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.86423824" y3="0.94530308" z3="7.6807807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.65998099" y3="0.26782662" z3="7.31563914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.794035" y3="1.78151239" z3="6.96358671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.52241698" y3="0.2075548" z3="7.66151229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.3649903" y3="-0.23813165" z3="6.66116372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.53164571" y3="-0.62952633" z3="8.38481689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36023499" y3="1.15384076" z3="7.98072653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30168319" y3="2.2719426" z3="7.45612022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.90893709" y3="0.99678915" z3="8.99521598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-.025,.0811,3.7293;.331,1.0816,3.4191;.6805,-.6665,3.3262;.0351,.0325,4.8288;-1.4489,-.1842,3.2418;-1.792,-1.1605,3.6245;-1.4456,-.2567,2.1365;-2.4757,.8723,3.6685;-3.4659,.5511,3.3039;-2.2395,1.8372,3.1757;-2.569,1.0857,5.1772;-3.3439,1.841,5.4208;-1.6289,1.5001,5.5805;-2.9699,-.1738,5.9464;-2.8226,-1.4591,8.1154;-3.6382,-2.0472,7.6573;-3.129,-1.2396,9.161;-1.5576,-2.3345,8.1665;-1.7447,-3.2215,8.8085;-.7479,-1.7596,8.6582;-1.0922,-2.807,6.7883;-.84,-1.9227,6.175;-1.9449,-3.2809,6.2706;.0977,-3.7705,6.8041;.2838,-4.1215,5.7711;-.1637,-4.6732,7.3918;1.3892,-3.1672,7.3581;1.6591,-2.2483,6.8054;1.2868,-2.8936,8.423;2.2349,-3.8741,7.2746;-3.6481,-1.0442,5.356;-2.6694,-.1873,7.3281;-1.9022,.5162,7.6772;-7.2518,1.4941,9.0536;-8.2367,1.9967,9.0285;-6.5062,2.2316,9.3993;-7.3042,.6859,9.8077;-6.8642,.9453,7.6808;-7.66,.2678,7.3156;-6.794,1.7815,6.9636;-5.5224,.2076,7.6615;-5.365,-.2381,6.6612;-5.5316,-.6295,8.3848;-4.3602,1.1538,7.9807;-4.3017,2.2719,7.4561;-3.9089,.9968,8.9952;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725177285216</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">0.001685102561 0.000320666939 0.042685800471 0.008518128952</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">-0.008333455 -0.000391248 0.000111492 0.000286962 0.000319451 0.000411544 0.000508778 0.000681126 0.001091684 0.001200804 0.001798557 0.002124040 0.002822164 0.003107676 0.004015027 0.005078528 0.005227597 0.005477163 0.006768615 0.007215958 0.008049597 0.009926687 0.012097089 0.015323239 0.017192485 0.019460624 0.020634822 0.022970854 0.026399590 0.031236496 0.031783700 0.032944207 0.033827208 0.035430607 0.036983981 0.041731274 0.044247132 0.045459669 0.046648957 0.048802533 0.050011113 0.050786989 0.051477012 0.052094430 0.052769452 0.054313023 0.057003135 0.057908622 0.059062345 0.059801097 0.068536949 0.071877250 0.073020430 0.075344267 0.076773223 0.077137761 0.078397390 0.080158590 0.082880353 0.088070989 0.093152616 0.097917262 0.098569381 0.101130955 0.107486855 0.110353351 0.111938536 0.113145056 0.114342466 0.128502178 0.130235216 0.136662706 0.137672556 0.139587428 0.145233963 0.152171529 0.160410707 0.165989803 0.171529003 0.173791137 0.177877410 0.182424181 0.193735007 0.202723266 0.212333829 0.213742620 0.216453115 0.238484353 0.251206145 0.258870163 0.302080083 0.310794825 0.352698857 0.375074833 0.407210641 0.452108665 0.493818246 0.506505419 0.564898564 0.601990051 0.627588222 0.641422427 0.681209752 0.737078066 0.741924900 0.749938498 0.762893343 0.770583239 0.777524531 0.783387199 0.785409465 0.786026493 0.790418280 0.798539370 0.806714980 0.813279098 0.816312267 0.826692877 0.839124221 0.849703786 0.855210550 0.863014350 0.891664593 0.895573355 0.903225336 0.907082396 0.910310078 0.916913559 0.921122824 0.974421601 1.355386541 1.441665617</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="-0.01833119" y3="0.07850296" z3="3.7502909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.34037632" y3="1.07498954" z3="3.42559249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.69331759" y3="-0.67974622" z3="3.36887241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.02819085" y3="0.04987704" z3="4.85488119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.43765257" y3="-0.19147444" z3="3.25225593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.7820198" y3="-1.16670278" z3="3.63682088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.42622713" y3="-0.26870566" z3="2.14726322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.46876277" y3="0.86518951" z3="3.66789769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.45597105" y3="0.54110648" z3="3.29817663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.23092473" y3="1.8285519" z3="3.17292224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.57343167" y3="1.08491513" z3="5.17556258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.3556615" y3="1.83703757" z3="5.40996399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.63864311" y3="1.50821931" z3="5.58499642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.97296641" y3="-0.1734902" z3="5.94709097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82267432" y3="-1.45713405" z3="8.11699042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.64023355" y3="-2.04522554" z3="7.66260976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.12467119" y3="-1.23707759" z3="9.16366524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.55759839" y3="-2.33290567" z3="8.16297705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.74188575" y3="-3.21943747" z3="8.80613855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.74597804" y3="-1.75795671" z3="8.65085017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.09850203" y3="-2.80615458" z3="6.78329745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.8509933" y3="-1.92226494" z3="6.1680847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.95286524" y3="-3.28174323" z3="6.27054485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.09310284" y3="-3.76761638" z3="6.79354648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.27326175" y3="-4.12035201" z3="5.7606992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.16236418" y3="-4.66923924" z3="7.38458171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38643766" y3="-3.16073275" z3="7.33732262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.65062856" y3="-2.24325358" z3="6.78048076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29011864" y3="-2.8843188" z3="8.40143561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23298152" y3="-3.86631449" z3="7.25057999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.65093478" y3="-1.04483328" z3="5.35813571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6721303" y3="-0.18524732" z3="7.32895859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.9041427" y3="0.51803998" z3="7.67645971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.25153847" y3="1.49898557" z3="9.05315249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.23662897" y3="2.00125142" z3="9.0261947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.50581171" y3="2.23880243" z3="9.39318975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30283382" y3="0.69524646" z3="9.81232603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.86531338" y3="0.94206779" z3="7.68313568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.66116381" y3="0.26218781" z3="7.32267427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.79619753" y3="1.77425702" z3="6.96098973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.5232437" y3="0.20467778" z3="7.66643961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.36672266" y3="-0.24478303" z3="6.66788988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.5319256" y3="-0.62925178" z3="8.39310477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36088139" y3="1.15273666" z3="7.98045484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30544241" y3="2.26995236" z3="7.45304762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.90911538" y3="0.99982328" z3="8.99534274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-.0183,.0785,3.7503;.3404,1.075,3.4256;.6933,-.6797,3.3689;.0282,.0499,4.8549;-1.4377,-.1915,3.2523;-1.782,-1.1667,3.6368;-1.4262,-.2687,2.1473;-2.4688,.8652,3.6679;-3.456,.5411,3.2982;-2.2309,1.8286,3.1729;-2.5734,1.0849,5.1756;-3.3557,1.837,5.41;-1.6386,1.5082,5.585;-2.973,-.1735,5.9471;-2.8227,-1.4571,8.117;-3.6402,-2.0452,7.6626;-3.1247,-1.2371,9.1637;-1.5576,-2.3329,8.163;-1.7419,-3.2194,8.8061;-.746,-1.758,8.6509;-1.0985,-2.8062,6.7833;-.851,-1.9223,6.1681;-1.9529,-3.2817,6.2705;.0931,-3.7676,6.7935;.2733,-4.1204,5.7607;-.1624,-4.6692,7.3846;1.3864,-3.1607,7.3373;1.6506,-2.2433,6.7805;1.2901,-2.8843,8.4014;2.233,-3.8663,7.2506;-3.6509,-1.0448,5.3581;-2.6721,-.1852,7.329;-1.9041,.518,7.6765;-7.2515,1.499,9.0532;-8.2366,2.0013,9.0262;-6.5058,2.2388,9.3932;-7.3028,.6952,9.8123;-6.8653,.9421,7.6831;-7.6612,.2622,7.3227;-6.7962,1.7743,6.961;-5.5232,.2047,7.6664;-5.3667,-.2448,6.6679;-5.5319,-.6293,8.3931;-4.3609,1.1527,7.9805;-4.3054,2.27,7.453;-3.9091,.9998,8.9953;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725183926926</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">0.001960596092 0.000391846764 0.032970177370 0.008518287124</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">-0.008334855 -0.000505115 0.000134925 0.000305151 0.000322754 0.000415591 0.000525527 0.000702740 0.001092706 0.001227914 0.001823881 0.002145641 0.002863744 0.003108521 0.004197211 0.005078292 0.005237226 0.005504978 0.006768299 0.007215975 0.008055403 0.009945382 0.012113977 0.015399451 0.017193750 0.019506018 0.020635264 0.022973869 0.026406424 0.031249757 0.031805351 0.032944431 0.033827216 0.035430432 0.036985443 0.041747353 0.044259431 0.045460276 0.046649003 0.048802526 0.050023710 0.050789432 0.051477294 0.052095132 0.052769757 0.054312904 0.057007428 0.057906857 0.059062357 0.059805456 0.068538202 0.071877191 0.073020409 0.075343575 0.076785014 0.077161250 0.078399007 0.080157849 0.082881181 0.088072661 0.093155174 0.097917843 0.098572576 0.101131052 0.107487363 0.110353757 0.111938618 0.113146494 0.114365466 0.128502166 0.130234878 0.136665215 0.137672744 0.139587154 0.145237015 0.152177226 0.160418665 0.166085779 0.171529973 0.173818085 0.177877849 0.182424542 0.193735694 0.202730042 0.212330776 0.213899914 0.216541271 0.238479304 0.251225417 0.258953905 0.302090550 0.310802732 0.352840967 0.375075368 0.407303051 0.452305020 0.493854269 0.506795337 0.565046984 0.602016237 0.627588468 0.641441150 0.681210105 0.737079039 0.741924786 0.749938622 0.762901012 0.770583444 0.777524412 0.783388018 0.785419705 0.786026292 0.790795692 0.798539526 0.806721096 0.813285828 0.816313318 0.826942635 0.839126029 0.849704129 0.855216692 0.863040818 0.891664764 0.895573172 0.903258143 0.907082621 0.910312325 0.916929575 0.921124854 0.974424722 1.355386994 1.441669739</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="-0.0107997" y3="0.07604254" z3="3.77406616">
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                        </atom>
                        <atom elementType="H" id="a2" x3="0.34749883" y3="1.07408554" z3="3.45839327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.70257249" y3="-0.67396784" z3="3.3904121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.0316073" y3="0.03971811" z3="4.87472228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.42577021" y3="-0.19902349" z3="3.26582711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.77049866" y3="-1.17378777" z3="3.65127362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.40428347" y3="-0.28155586" z3="2.16101288">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.46407457" y3="0.8568791" z3="3.66727349">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-3.44752079" y3="0.52699845" z3="3.29155234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.22586836" y3="1.81839786" z3="3.16860639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.57898343" y3="1.08355121" z3="5.17308695">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" 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:-.0108,.076,3.7741;.3475,1.0741,3.4584;.7026,-.674,3.3904;.0316,.0397,4.8747;-1.4258,-.199,3.2658;-1.7705,-1.1738,3.6513;-1.4043,-.2816,2.161;-2.4641,.8569,3.6673;-3.4475,.527,3.2916;-2.2259,1.8184,3.1686;-2.579,1.0836,5.1731;-3.3641,1.8337,5.4008;-1.6479,1.5108,5.5849;-2.9772,-.174,5.9468;-2.8236,-1.4553,8.1179;-3.6422,-2.0443,7.6667;-3.1224,-1.2345,9.1653;-1.558,-2.3303,8.1603;-1.739,-3.2151,8.8072;-.744,-1.7534,8.6425;-1.1055,-2.8081,6.7797;-.8637,-1.9261,6.1589;-1.9617,-3.2885,6.2739;.0887,-3.7662,6.787;.2604,-4.1263,5.7545;-.1594,-4.6644,7.3875;1.386,-3.151,7.3146;1.6431,-2.237,6.7475;1.299,-2.8661,8.3781;2.2335,-3.8551,7.2258;-3.6529,-1.0474,5.359;-2.6763,-.1835,7.3288;-1.9081,.5205,7.6746;-7.2506,1.5011,9.0552;-8.235,2.0042,9.0298;-6.5034,2.2398,9.3936;-7.3021,.6979,9.8142;-6.867,.944,7.6853;-7.6642,.2652,7.3264;-6.7978,1.7757,6.9634;-5.5258,.2059,7.6661;-5.3711,-.2423,6.6673;-5.5346,-.6284,8.3916;-4.3623,1.1524,7.9794;-4.3067,2.2698,7.4524;-3.9119,.9997,8.9949;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725189907033</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">0.001596401443 0.000386128582 0.041726046943 0.008518720231</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">-0.008334634 -0.000507651 0.000134824 0.000305898 0.000333390 0.000416524 0.000551475 0.000719022 0.001095906 0.001251151 0.001828879 0.002149323 0.002871091 0.003109528 0.004376507 0.005078101 0.005282522 0.005549650 0.006772126 0.007219159 0.008067433 0.009981800 0.012144815 0.015471355 0.017194712 0.019547732 0.020637503 0.022986709 0.026419527 0.031260650 0.031850900 0.032946254 0.033827370 0.035432242 0.036985250 0.041766679 0.044266610 0.045460619 0.046649005 0.048802523 0.050048064 0.050792790 0.051482297 0.052099462 0.052770115 0.054314172 0.057009288 0.057904061 0.059080131 0.059803368 0.068546075 0.071877520 0.073021358 0.075349508 0.076795207 0.077199125 0.078399842 0.080156372 0.082887064 0.088072923 0.093157593 0.097918148 0.098577454 0.101131365 0.107489705 0.110354668 0.111939370 0.113150754 0.114391629 0.128502606 0.130237533 0.136664408 0.137673535 0.139587509 0.145242378 0.152176116 0.160419937 0.166203923 0.171530092 0.173851314 0.177879263 0.182425099 0.193741556 0.202769733 0.212336080 0.214027660 0.216543562 0.238471921 0.251369435 0.258982672 0.302089460 0.310817209 0.353019247 0.375078388 0.407386899 0.452564493 0.493888048 0.507106901 0.565192215 0.602044229 0.627593588 0.641477856 0.681222914 0.737080787 0.741926082 0.749939830 0.762907197 0.770583819 0.777532103 0.783400169 0.785450335 0.786029101 0.791097265 0.798540566 0.806727260 0.813294904 0.816328285 0.827219045 0.839133969 0.849713061 0.855220143 0.863108382 0.891664790 0.895576071 0.903284822 0.907082304 0.910317953 0.916928657 0.921130449 0.974427800 1.355400107 1.441692447</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="-0.00495306" y3="0.07165143" z3="3.79614327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.35715531" y3="1.06725287" z3="3.47386171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.7162847" y3="-0.68596282" z3="3.43213815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.02060197" y3="0.0488312" z3="4.90138508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.41446325" y3="-0.205122" z3="3.27378087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.76256448" y3="-1.17946879" z3="3.65706745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.38346844" y3="-0.28764592" z3="2.16993342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.45572741" y3="0.85001897" z3="3.6663708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.43636661" y3="0.51870058" z3="3.28616247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.21511863" y3="1.81040367" z3="3.16728416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58087472" y3="1.08025429" z3="5.17051367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.36991028" y3="1.82854117" z3="5.39092371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.65407035" y3="1.51184186" z3="5.58744165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.98103498" y3="-0.1754294" z3="5.94544546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82565112" y3="-1.45458971" z3="8.11778242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.64579518" y3="-2.04403533" z3="7.6697482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.12092428" y3="-1.23300278" z3="9.1660338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.55940416" y3="-2.32915473" z3="8.15650595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73685912" y3="-3.21260639" z3="8.805957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.74397491" y3="-1.7506407" z3="8.63393651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.11260208" y3="-2.80916735" z3="6.77496802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.8775292" y3="-1.92814732" z3="6.15078305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.96963589" y3="-3.29395776" z3="6.27516741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.085579" y3="-3.76249324" z3="6.77787603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25227307" y3="-4.12548671" z3="5.74635713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.1545015" y3="-4.6592277" z3="7.38283776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38298914" y3="-3.14038376" z3="7.29423575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.63251313" y3="-2.2282713" z3="6.72186143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30112851" y3="-2.85123243" z3="8.35611358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23275513" y3="-3.8415217" z3="7.2033408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.65782109" y3="-1.04866828" z3="5.3584907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68029039" y3="-0.18320674" z3="7.32769516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.91105425" y3="0.52035538" z3="7.67195667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24921949" y3="1.50598961" z3="9.05751317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.23442305" y3="2.00824759" z3="9.03194231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.50189717" y3="2.24737682" z3="9.39111656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.2976517" y3="0.70586226" z3="9.82074311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.8686517" y3="0.9424557" z3="7.68860437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.66664685" y3="0.26178605" z3="7.3341091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.80114498" y3="1.7713757" z3="6.96247885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.52753049" y3="0.20340657" z3="7.67053469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.37493897" y3="-0.25103462" z3="6.67323404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.53474623" y3="-0.62737189" z3="8.40152753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36292401" y3="1.15202764" z3="7.97709054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30990251" y3="2.26802222" z3="7.44578262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91097624" y3="1.00388404" z3="8.99311208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:-.005,.0717,3.7961;.3572,1.0673,3.4739;.7163,-.686,3.4321;.0206,.0488,4.9014;-1.4145,-.2051,3.2738;-1.7626,-1.1795,3.6571;-1.3835,-.2876,2.1699;-2.4557,.85,3.6664;-3.4364,.5187,3.2862;-2.2151,1.8104,3.1673;-2.5809,1.0803,5.1705;-3.3699,1.8285,5.3909;-1.6541,1.5118,5.5874;-2.981,-.1754,5.9454;-2.8257,-1.4546,8.1178;-3.6458,-2.044,7.6697;-3.1209,-1.233,9.166;-1.5594,-2.3292,8.1565;-1.7369,-3.2126,8.806;-.744,-1.7506,8.6339;-1.1126,-2.8092,6.775;-.8775,-1.9281,6.1508;-1.9696,-3.294,6.2752;.0856,-3.7625,6.7779;.2523,-4.1255,5.7464;-.1545,-4.6592,7.3828;1.383,-3.1404,7.2942;1.6325,-2.2283,6.7219;1.3011,-2.8512,8.3561;2.2328,-3.8415,7.2033;-3.6578,-1.0487,5.3585;-2.6803,-.1832,7.3277;-1.9111,.5204,7.672;-7.2492,1.506,9.0575;-8.2344,2.0082,9.0319;-6.5019,2.2474,9.3911;-7.2977,.7059,9.8207;-6.8687,.9425,7.6886;-7.6666,.2618,7.3341;-6.8011,1.7714,6.9625;-5.5275,.2034,7.6705;-5.3749,-.251,6.6732;-5.5347,-.6274,8.4015;-4.3629,1.152,7.9771;-4.3099,2.268,7.4458;-3.911,1.0039,8.9931;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725196476691</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">0.001915283866 0.000379695645 0.028468494099 0.008514138215</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">-0.008336335 -0.000487406 0.000140340 0.000308385 0.000333312 0.000416546 0.000557397 0.000724748 0.001100077 0.001258836 0.001828584 0.002149241 0.002870559 0.003109540 0.004467992 0.005078407 0.005345461 0.005640754 0.006789241 0.007248134 0.008094422 0.010040652 0.012197590 0.015509905 0.017196605 0.019568117 0.020640091 0.023002916 0.026430984 0.031266998 0.031926528 0.032949411 0.033828352 0.035436857 0.036985893 0.041784000 0.044272422 0.045460748 0.046649317 0.048802819 0.050095082 0.050798785 0.051491423 0.052103462 0.052770172 0.054315201 0.057008544 0.057906888 0.059093274 0.059803317 0.068548036 0.071877327 0.073022089 0.075357086 0.076800682 0.077234359 0.078399722 0.080161427 0.082888951 0.088072985 0.093157419 0.097918109 0.098578688 0.101131409 0.107491367 0.110357211 0.111941319 0.113151915 0.114438416 0.128502618 0.130242494 0.136663432 0.137674608 0.139589068 0.145249439 0.152175141 0.160421098 0.166343716 0.171534575 0.173879205 0.177879554 0.182425712 0.193747474 0.202808531 0.212334954 0.214104037 0.216544882 0.238466355 0.251472681 0.259000518 0.302090411 0.310824091 0.353236097 0.375096405 0.407486892 0.452805378 0.493907783 0.507399530 0.565314876 0.602071006 0.627601661 0.641510553 0.681238858 0.737080826 0.741926429 0.749940042 0.762910305 0.770583785 0.777557864 0.783454931 0.785480326 0.786032853 0.791274707 0.798543600 0.806734517 0.813295637 0.816346055 0.827625766 0.839144703 0.849712659 0.855220625 0.863124395 0.891666446 0.895576624 0.903329932 0.907088204 0.910322383 0.916948253 0.921130628 0.974431202 1.355408936 1.441719120</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="0.00303162" y3="0.06576754" z3="3.81931677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.36719128" y3="1.0611692" z3="3.5003655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.72238829" y3="-0.68854922" z3="3.4556704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.0255984" y3="0.03935926" z3="4.92099722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.402046" y3="-0.21326691" z3="3.28765063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.75219824" y3="-1.18668448" z3="3.67195351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.36056412" y3="-0.3019682" z3="2.18369069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.44887055" y3="0.84348119" z3="3.66480953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.42563725" y3="0.50853616" z3="3.27619008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.2051622" y3="1.80182165" z3="3.1626705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58773625" y3="1.08085801" z3="5.16753774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.38345519" y3="1.82584121" z3="5.37841049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.66646613" y3="1.52033293" z3="5.59038288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.98644219" y3="-0.17473565" z3="5.94376906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82868996" y3="-1.45489113" z3="8.11545663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.64899197" y3="-2.04428376" z3="7.66813432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.12284464" y3="-1.23385171" z3="9.16392267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.56235145" y3="-2.32933443" z3="8.15240561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73817197" y3="-3.2119923" z3="8.80311307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.74598322" y3="-1.75028085" z3="8.62719193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.11879535" y3="-2.81145627" z3="6.77078968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.88999543" y3="-1.93140564" z3="6.14303331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.97555932" y3="-3.30161191" z3="6.27596443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08353085" y3="-3.75939841" z3="6.7716104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24418554" y3="-4.12849111" z3="5.74077558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.14803916" y3="-4.65350211" z3="7.38441945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38218635" y3="-3.12722387" z3="7.27421794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.62277582" y3="-2.21758123" z3="6.69339293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3075953" y3="-2.83109568" z3="8.33535535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23474714" y3="-3.82475285" z3="7.18148303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.66271757" y3="-1.04833503" z3="5.35739252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6847033" y3="-0.1828684" z3="7.32608282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.9140741" y3="0.51966902" z3="7.66932783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24660461" y3="1.50986639" z3="9.06168821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.23115166" y3="2.01305681" z3="9.03790821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.49751451" y3="2.2509592" z3="9.39082489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.2938739" y3="0.71176307" z3="9.82672928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87037339" y3="0.94323768" z3="7.69322312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.66983872" y3="0.26260149" z3="7.34253636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.80432304" y3="1.77056366" z3="6.96563642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.52978466" y3="0.20377686" z3="7.67195939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.37980961" y3="-0.24834757" z3="6.67425151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.53646575" y3="-0.62760428" z3="8.40082491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36387593" y3="1.15097361" z3="7.97657708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.31169051" y3="2.26714262" z3="7.44578589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91239753" y3="1.00319164" z3="8.99245847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.003,.0658,3.8193;.3672,1.0612,3.5004;.7224,-.6885,3.4557;.0256,.0394,4.921;-1.402,-.2133,3.2877;-1.7522,-1.1867,3.672;-1.3606,-.302,2.1837;-2.4489,.8435,3.6648;-3.4256,.5085,3.2762;-2.2052,1.8018,3.1627;-2.5877,1.0809,5.1675;-3.3835,1.8258,5.3784;-1.6665,1.5203,5.5904;-2.9864,-.1747,5.9438;-2.8287,-1.4549,8.1155;-3.649,-2.0443,7.6681;-3.1228,-1.2339,9.1639;-1.5624,-2.3293,8.1524;-1.7382,-3.212,8.8031;-.746,-1.7503,8.6272;-1.1188,-2.8115,6.7708;-.89,-1.9314,6.143;-1.9756,-3.3016,6.276;.0835,-3.7594,6.7716;.2442,-4.1285,5.7408;-.148,-4.6535,7.3844;1.3822,-3.1272,7.2742;1.6228,-2.2176,6.6934;1.3076,-2.8311,8.3354;2.2347,-3.8248,7.1815;-3.6627,-1.0483,5.3574;-2.6847,-.1829,7.3261;-1.9141,.5197,7.6693;-7.2466,1.5099,9.0617;-8.2312,2.0131,9.0379;-6.4975,2.251,9.3908;-7.2939,.7118,9.8267;-6.8704,.9432,7.6932;-7.6698,.2626,7.3425;-6.8043,1.7706,6.9656;-5.5298,.2038,7.672;-5.3798,-.2483,6.6743;-5.5365,-.6276,8.4008;-4.3639,1.151,7.9766;-4.3117,2.2671,7.4458;-3.9124,1.0032,8.9925;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725200890972</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">0.001974987328 0.000372698074 0.036732765181 0.008508179383</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">-0.008341078 -0.000631877 0.000159050 0.000308698 0.000348200 0.000417144 0.000563330 0.000724638 0.001103177 0.001258295 0.001831341 0.002151170 0.002872796 0.003109950 0.004481600 0.005081170 0.005385952 0.005777026 0.006815514 0.007326186 0.008175901 0.010136529 0.012278287 0.015524444 0.017199618 0.019570131 0.020641144 0.023014736 0.026440011 0.031270700 0.032025259 0.032954642 0.033829554 0.035442105 0.036988453 0.041787898 0.044275049 0.045460798 0.046649802 0.048803986 0.050157014 0.050807980 0.051520605 0.052111467 0.052771369 0.054315651 0.057009003 0.057908083 0.059105546 0.059813901 0.068546418 0.071878393 0.073022967 0.075361337 0.076804553 0.077257176 0.078399686 0.080172864 0.082888841 0.088072888 0.093157364 0.097918165 0.098579822 0.101132121 0.107495182 0.110366640 0.111944882 0.113153531 0.114495437 0.128503167 0.130250241 0.136662895 0.137674402 0.139589883 0.145251051 0.152181101 0.160420707 0.166455694 0.171542010 0.173908766 0.177879723 0.182446673 0.193774979 0.202833269 0.212341256 0.214126110 0.216551022 0.238457690 0.251510455 0.258999464 0.302089276 0.310825218 0.353552399 0.375126616 0.407572280 0.453029816 0.493924537 0.507571750 0.565359658 0.602087943 0.627612771 0.641583846 0.681334672 0.737081128 0.741934754 0.749940074 0.762910617 0.770586370 0.777592158 0.783599535 0.785529467 0.786033294 0.791323368 0.798562589 0.806738121 0.813296567 0.816367799 0.828062083 0.839146653 0.849715160 0.855220799 0.863132358 0.891667575 0.895578752 0.903357590 0.907087886 0.910322882 0.916949905 0.921133373 0.974431453 1.355413034 1.441729186</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="0.00756141" y3="0.06169456" z3="3.83840172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.37529944" y3="1.0549062" z3="3.5156622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.73508642" y3="-0.69877634" z3="3.49240317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01425076" y3="0.046982" z3="4.94427225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.39318657" y3="-0.219153" z3="3.29461179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.7460306" y3="-1.19182949" z3="3.67830754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.34476056" y3="-0.3085705" z3="2.1921056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.44135917" y3="0.83749412" z3="3.66457109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.41594933" y3="0.50196497" z3="3.27296319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.19489005" y3="1.79485574" z3="3.1625197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58678845" y3="1.07655111" z3="5.16507257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37913477" y3="1.82289342" z3="5.37251793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.66694775" y3="1.51221415" z3="5.589451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.99119466" y3="-0.17679956" z3="5.94143874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.83272629" y3="-1.45635458" z3="8.11364682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.65328237" y3="-2.04666109" z3="7.66751099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.12580091" y3="-1.23497101" z3="9.16253007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.56506054" y3="-2.32895103" z3="8.14939586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73686862" y3="-3.20889586" z3="8.80558053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.74730309" y3="-1.74579281" z3="8.61793902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.12659828" y3="-2.81712029" z3="6.76760016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.90748927" y3="-1.93959857" z3="6.13175587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.9834443" y3="-3.31736842" z3="6.28139331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08243059" y3="-3.75671958" z3="6.76756396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23775334" y3="-4.13361005" z3="5.73863296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.13857862" y3="-4.64721194" z3="7.39016094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38098522" y3="-3.11115779" z3="7.25464298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.61184328" y3="-2.20534796" z3="6.66339793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31230385" y3="-2.80561824" z3="8.31357271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23708624" y3="-3.80428223" z3="7.16215103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.66939609" y3="-1.04881461" z3="5.35492523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68963046" y3="-0.18455577" z3="7.32372862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.91801076" y3="0.51734995" z3="7.66623777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24424135" y3="1.51074647" z3="9.06671589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.22809773" y3="2.01538537" z3="9.04665368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.49316715" y3="2.24950763" z3="9.39625463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29113633" y3="0.71087423" z3="9.82945942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87193685" y3="0.94727316" z3="7.69615699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.67347171" y3="0.26925735" z3="7.34565221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.80567213" y3="1.7760451" z3="6.97064732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.53272729" y3="0.20551281" z3="7.67059243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.38531979" y3="-0.24665293" z3="6.67200346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.53890506" y3="-0.62648103" z3="8.3995077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36481597" y3="1.15079732" z3="7.97412441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.31094243" y3="2.26675806" z3="7.44296872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91370404" y3="1.00268718" z3="8.99048614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0076,.0617,3.8384;.3753,1.0549,3.5157;.7351,-.6988,3.4924;.0143,.047,4.9443;-1.3932,-.2192,3.2946;-1.746,-1.1918,3.6783;-1.3448,-.3086,2.1921;-2.4414,.8375,3.6646;-3.4159,.502,3.273;-2.1949,1.7949,3.1625;-2.5868,1.0766,5.1651;-3.3791,1.8229,5.3725;-1.6669,1.5122,5.5895;-2.9912,-.1768,5.9414;-2.8327,-1.4564,8.1136;-3.6533,-2.0467,7.6675;-3.1258,-1.235,9.1625;-1.5651,-2.329,8.1494;-1.7369,-3.2089,8.8056;-.7473,-1.7458,8.6179;-1.1266,-2.8171,6.7676;-.9075,-1.9396,6.1318;-1.9834,-3.3174,6.2814;.0824,-3.7567,6.7676;.2378,-4.1336,5.7386;-.1386,-4.6472,7.3902;1.381,-3.1112,7.2546;1.6118,-2.2053,6.6634;1.3123,-2.8056,8.3136;2.2371,-3.8043,7.1622;-3.6694,-1.0488,5.3549;-2.6896,-.1846,7.3237;-1.918,.5173,7.6662;-7.2442,1.5107,9.0667;-8.2281,2.0154,9.0467;-6.4932,2.2495,9.3963;-7.2911,.7109,9.8295;-6.8719,.9473,7.6962;-7.6735,.2693,7.3457;-6.8057,1.776,6.9706;-5.5327,.2055,7.6706;-5.3853,-.2467,6.672;-5.5389,-.6265,8.3995;-4.3648,1.1508,7.9741;-4.3109,2.2668,7.443;-3.9137,1.0027,8.9905;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725199657046</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">0.002419436568 0.000512010119 0.024827065891 0.008515343172</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">-0.008345389 -0.000988813 0.000173432 0.000308249 0.000397149 0.000479404 0.000606439 0.000728018 0.001103066 0.001262834 0.001849028 0.002155725 0.002872415 0.003109687 0.004481024 0.005085693 0.005392624 0.005929325 0.006846567 0.007446669 0.008449828 0.010293585 0.012444530 0.015530857 0.017205642 0.019575589 0.020641419 0.023019103 0.026441681 0.031272351 0.032147770 0.032957255 0.033830085 0.035445139 0.036990976 0.041788288 0.044276382 0.045460866 0.046649899 0.048809784 0.050252832 0.050818236 0.051560543 0.052111974 0.052771680 0.054315846 0.057005350 0.057930459 0.059103213 0.059830683 0.068550651 0.071877387 0.073023219 0.075360916 0.076811008 0.077277966 0.078400019 0.080194624 0.082894824 0.088072724 0.093157321 0.097924623 0.098580965 0.101132524 0.107496920 0.110399664 0.111949531 0.113153311 0.114580252 0.128516901 0.130257137 0.136661991 0.137675392 0.139589961 0.145250499 0.152193354 0.160421386 0.166595830 0.171588271 0.173919933 0.177881294 0.182469414 0.193798911 0.202835357 0.212598945 0.214122882 0.216547319 0.238455206 0.251540772 0.258999060 0.302135818 0.310848675 0.353974845 0.375178425 0.407729626 0.453224683 0.493946608 0.507682905 0.565375955 0.602110083 0.627614475 0.641696473 0.681604570 0.737083716 0.741935399 0.749941419 0.762910685 0.770597636 0.777608810 0.783918638 0.785558748 0.786040983 0.791370601 0.798651107 0.806744364 0.813296808 0.816367374 0.828585492 0.839150921 0.849737860 0.855220620 0.863169745 0.891667574 0.895579908 0.903417153 0.907105910 0.910326717 0.916962610 0.921140122 0.974431715 1.355424902 1.441729268</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="0.01644148" y3="0.05424816" z3="3.85962823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.38528899" y3="1.04776729" z3="3.54048926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.74175315" y3="-0.70178061" z3="3.51247343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.02133235" y3="0.0348185" z3="4.96139977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.37987574" y3="-0.22876281" z3="3.30711565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.73531051" y3="-1.20053053" z3="3.69070456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.32109988" y3="-0.3230895" z3="2.20449049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.43308388" y3="0.82897142" z3="3.66245606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.40406809" y3="0.49012381" z3="3.26273759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.18372946" y3="1.78439869" z3="3.15764439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59325123" y3="1.07599107" z3="5.16185165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.39759451" y3="1.81799748" z3="5.3564554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68030187" y3="1.52494883" z3="5.5956478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.99566604" y3="-0.17736694" z3="5.93928149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.83716961" y3="-1.45803924" z3="8.11060668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.65839641" y3="-2.04753023" z3="7.66477319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.12901879" y3="-1.2373229" z3="9.15992934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.56952929" y3="-2.33110221" z3="8.14417561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73970614" y3="-3.21101184" z3="8.7997302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75207448" y3="-1.74827717" z3="8.61183074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.13246704" y3="-2.81840218" z3="6.76259605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.92077079" y3="-1.9407928" z3="6.12651111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.98677567" y3="-3.32347335" z3="6.27967259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08250222" y3="-3.75053696" z3="6.7587334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23684999" y3="-4.12743024" z3="5.73091489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.12944831" y3="-4.64098099" z3="7.38203735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.3770519" y3="-3.09672961" z3="7.23904582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.59833411" y3="-2.1910727" z3="6.64640102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30978985" y3="-2.79005346" z3="8.2962777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23788145" y3="-3.78393554" z3="7.14432045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.67366634" y3="-1.04945852" z3="5.35312582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69410786" y3="-0.18541403" z3="7.32183366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92032262" y3="0.51436795" z3="7.66362996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24083392" y3="1.51554229" z3="9.07335731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.2248719" y3="2.02043702" z3="9.05537329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.48868414" y3="2.25542048" z3="9.39931887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.28491528" y3="0.71668325" z3="9.83823638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87331837" y3="0.94912638" z3="7.70206643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.67649456" y3="0.27076329" z3="7.35477946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.80884623" y3="1.77709027" z3="6.97455898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.53480513" y3="0.20576753" z3="7.67368223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.39125563" y3="-0.2475332" z3="6.67490802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.53974726" y3="-0.62559166" z3="8.40362778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36486272" y3="1.15075413" z3="7.97224588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.31255339" y3="2.26615925" z3="7.43858014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91257123" y3="1.00529834" z3="8.98863213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0164,.0542,3.8596;.3853,1.0478,3.5405;.7418,-.7018,3.5125;.0213,.0348,4.9614;-1.3799,-.2288,3.3071;-1.7353,-1.2005,3.6907;-1.3211,-.3231,2.2045;-2.4331,.829,3.6625;-3.4041,.4901,3.2627;-2.1837,1.7844,3.1576;-2.5933,1.076,5.1619;-3.3976,1.818,5.3565;-1.6803,1.5249,5.5956;-2.9957,-.1774,5.9393;-2.8372,-1.458,8.1106;-3.6584,-2.0475,7.6648;-3.129,-1.2373,9.1599;-1.5695,-2.3311,8.1442;-1.7397,-3.211,8.7997;-.7521,-1.7483,8.6118;-1.1325,-2.8184,6.7626;-.9208,-1.9408,6.1265;-1.9868,-3.3235,6.2797;.0825,-3.7505,6.7587;.2368,-4.1274,5.7309;-.1294,-4.641,7.382;1.3771,-3.0967,7.239;1.5983,-2.1911,6.6464;1.3098,-2.7901,8.2963;2.2379,-3.7839,7.1443;-3.6737,-1.0495,5.3531;-2.6941,-.1854,7.3218;-1.9203,.5144,7.6636;-7.2408,1.5155,9.0734;-8.2249,2.0204,9.0554;-6.4887,2.2554,9.3993;-7.2849,.7167,9.8382;-6.8733,.9491,7.7021;-7.6765,.2708,7.3548;-6.8088,1.7771,6.9746;-5.5348,.2058,7.6737;-5.3913,-.2475,6.6749;-5.5397,-.6256,8.4036;-4.3649,1.1508,7.9722;-4.3126,2.2662,7.4386;-3.9126,1.0053,8.9886;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725199816485</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">0.002477868725 0.000576806328 0.033568533796 0.008510096528</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">-0.008346630 -0.001186317 0.000195417 0.000307992 0.000397305 0.000513349 0.000727844 0.000749223 0.001136688 0.001273521 0.001860615 0.002156596 0.002881724 0.003117476 0.004491438 0.005093243 0.005392482 0.006004567 0.006865513 0.007492253 0.008808171 0.010527146 0.012663861 0.015530651 0.017210894 0.019643380 0.020641458 0.023018421 0.026441926 0.031272441 0.032230436 0.032956917 0.033830051 0.035445465 0.036992218 0.041789384 0.044275950 0.045461259 0.046649788 0.048814779 0.050359186 0.050829632 0.051608851 0.052112828 0.052772494 0.054318187 0.057017767 0.057965270 0.059121755 0.059838777 0.068572267 0.071879930 0.073024903 0.075362380 0.076826958 0.077292806 0.078406165 0.080241387 0.082906614 0.088073951 0.093157482 0.097948963 0.098586458 0.101132590 0.107499602 0.110462004 0.111955180 0.113159010 0.114663367 0.128545414 0.130261837 0.136661582 0.137686228 0.139591828 0.145281966 0.152220387 0.160421337 0.166751088 0.171689598 0.173927893 0.177884150 0.182542479 0.193803750 0.202836481 0.213022190 0.214228166 0.216545060 0.238455411 0.251649672 0.259019153 0.302248828 0.310986865 0.354460246 0.375215142 0.408032399 0.453381095 0.493968537 0.507729354 0.565376080 0.602116739 0.627615564 0.641929646 0.682246227 0.737085376 0.741937403 0.749949768 0.762910674 0.770608612 0.777611508 0.784383338 0.785598630 0.786064119 0.791392872 0.798898702 0.806754668 0.813296516 0.816376343 0.829123673 0.839160339 0.849787561 0.855225585 0.863356100 0.891672236 0.895610430 0.903470098 0.907105973 0.910329604 0.916962546 0.921147386 0.974432109 1.355462134 1.441736606</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="0.02169489" y3="0.05064658" z3="3.87629403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.39352454" y3="1.04228241" z3="3.55330118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.75287141" y3="-0.71095764" z3="3.54318576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01466154" y3="0.04083595" z3="4.98142764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.37100915" y3="-0.23410742" z3="3.31511487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.72825172" y3="-1.20474861" z3="3.70029709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.30618094" y3="-0.33197105" z3="2.21386527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.42607824" y3="0.82451805" z3="3.66171655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.39440272" y3="0.48490731" z3="3.25757367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.17309816" y3="1.77854468" z3="3.15639806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59354693" y3="1.07315097" z3="5.15873622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.39099892" y3="1.81678852" z3="5.35214444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6812558" y3="1.51483111" z3="5.59180631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00145608" y3="-0.17853674" z3="5.93622995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.84286553" y3="-1.46093629" z3="8.10656999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.66287738" y3="-2.05033059" z3="7.65882012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.13667543" y3="-1.24128516" z3="9.15532363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.57513228" y3="-2.33335298" z3="8.1416719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.74510506" y3="-3.21253808" z3="8.79858256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75733545" y3="-1.74949676" z3="8.60804381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.1388076" y3="-2.82359137" z3="6.76062227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.93435775" y3="-1.94735365" z3="6.11909081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.99209821" y3="-3.33673282" z3="6.28276142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08140831" y3="-3.74831465" z3="6.75786048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.22838521" y3="-4.13667958" z3="5.73097908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.1203695" y3="-4.63378184" z3="7.39498673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37817307" y3="-3.07872606" z3="7.21993984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.58892869" y3="-2.17774001" z3="6.61283249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32013599" y3="-2.75928055" z3="8.27661723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24223433" y3="-3.76162334" z3="7.1254277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68099204" y3="-1.04903002" z3="5.34966478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69904279" y3="-0.18786102" z3="7.3187487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92399621" y3="0.510694" z3="7.66041818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.2378563" y3="1.51763023" z3="9.07929716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.22111547" y3="2.0238491" z3="9.06495074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.48366465" y3="2.2558947" z3="9.40325705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.28082582" y3="0.71834226" z3="9.84334802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87530791" y3="0.95224971" z3="7.70654769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68040794" y3="0.27542435" z3="7.361217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81204138" y3="1.78084835" z3="6.98014897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.53770698" y3="0.20769248" z3="7.67261544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.39695492" y3="-0.24207192" z3="6.67242617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54201115" y3="-0.62578853" z3="8.39928884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36604643" y3="1.15000697" z3="7.97123182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.31171127" y3="2.26553997" z3="7.43902295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91440266" y3="1.0026152" z3="8.98748364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0217,.0506,3.8763;.3935,1.0423,3.5533;.7529,-.711,3.5432;.0147,.0408,4.9814;-1.371,-.2341,3.3151;-1.7283,-1.2047,3.7003;-1.3062,-.332,2.2139;-2.4261,.8245,3.6617;-3.3944,.4849,3.2576;-2.1731,1.7785,3.1564;-2.5935,1.0732,5.1587;-3.391,1.8168,5.3521;-1.6813,1.5148,5.5918;-3.0015,-.1785,5.9362;-2.8429,-1.4609,8.1066;-3.6629,-2.0503,7.6588;-3.1367,-1.2413,9.1553;-1.5751,-2.3334,8.1417;-1.7451,-3.2125,8.7986;-.7573,-1.7495,8.608;-1.1388,-2.8236,6.7606;-.9344,-1.9474,6.1191;-1.9921,-3.3367,6.2828;.0814,-3.7483,6.7579;.2284,-4.1367,5.731;-.1204,-4.6338,7.395;1.3782,-3.0787,7.2199;1.5889,-2.1777,6.6128;1.3201,-2.7593,8.2766;2.2422,-3.7616,7.1254;-3.681,-1.049,5.3497;-2.699,-.1879,7.3187;-1.924,.5107,7.6604;-7.2379,1.5176,9.0793;-8.2211,2.0238,9.065;-6.4837,2.2559,9.4033;-7.2808,.7183,9.8433;-6.8753,.9522,7.7065;-7.6804,.2754,7.3612;-6.812,1.7808,6.9801;-5.5377,.2077,7.6726;-5.397,-.2421,6.6724;-5.542,-.6258,8.3993;-4.366,1.15,7.9712;-4.3117,2.2655,7.439;-3.9144,1.0026,8.9875;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725205048879</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">0.002456745651 0.000547660928 0.025407630717 0.008516020315</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">-0.008346877 -0.000894531 0.000200778 0.000308318 0.000401000 0.000524700 0.000730566 0.000797727 0.001247058 0.001274865 0.001859331 0.002158473 0.002898155 0.003163206 0.004518820 0.005108423 0.005404595 0.006013876 0.006875042 0.007499874 0.009016233 0.010657333 0.012773576 0.015532260 0.017210096 0.019754277 0.020642244 0.023026663 0.026453786 0.031273172 0.032249627 0.032964246 0.033830198 0.035445767 0.036992362 0.041800349 0.044277650 0.045461181 0.046650153 0.048816991 0.050433959 0.050840023 0.051623402 0.052145143 0.052772504 0.054321549 0.057048952 0.058041044 0.059181962 0.059838865 0.068577048 0.071899508 0.073027099 0.075362457 0.076846555 0.077297460 0.078430358 0.080286556 0.082912302 0.088080593 0.093157567 0.097990863 0.098596356 0.101133400 0.107499910 0.110512188 0.111958894 0.113176473 0.114727954 0.128590593 0.130263852 0.136660580 0.137699279 0.139594649 0.145340863 0.152233878 0.160427460 0.166841358 0.171816183 0.173928170 0.177887675 0.182619010 0.193860872 0.202841002 0.213347466 0.214530239 0.216546099 0.238452032 0.251717260 0.259042755 0.302546369 0.311345170 0.354626004 0.375228290 0.408505682 0.453396084 0.493972243 0.507728735 0.565382839 0.602116834 0.627623819 0.642122384 0.682987046 0.737087198 0.741941604 0.749956773 0.762910894 0.770608553 0.777612642 0.784669281 0.785648279 0.786081035 0.791407413 0.799246175 0.806781990 0.813296613 0.816397488 0.829358226 0.839165667 0.849932083 0.855235099 0.863626723 0.891683801 0.895712233 0.903505414 0.907108151 0.910330883 0.916966527 0.921183221 0.974433195 1.355494227 1.441755639</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="0.02870116" y3="0.04413405" z3="3.89658336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.40210881" y3="1.03509746" z3="3.57446183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.76105976" y3="-0.7158561" z3="3.56859339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01524331" y3="0.03542355" z3="4.99993373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.3594586" y3="-0.24341249" z3="3.32508563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.7195878" y3="-1.21330638" z3="3.70905846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.28565162" y3="-0.34353887" z3="2.2244368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.41748517" y3="0.81491125" z3="3.66081046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.38288764" y3="0.4729676" z3="3.25148962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16239257" y3="1.76770933" z3="3.15424007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.5962712" y3="1.06915826" z3="5.15622884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40412847" y3="1.81006953" z3="5.33726125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6898725" y3="1.5221307" z3="5.59819397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00459537" y3="-0.1817309" z3="5.93442851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.84646518" y3="-1.46309253" z3="8.10529048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.66744333" y3="-2.05299135" z3="7.65892669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.13857341" y3="-1.24280102" z3="9.15486231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.57723986" y3="-2.33394387" z3="8.1381417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7426144" y3="-3.21061541" z3="8.80057461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75804516" y3="-1.74575889" z3="8.59823569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14652564" y3="-2.82821386" z3="6.75584055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.953655" y3="-1.95344877" z3="6.10809092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.99959563" y3="-3.35102642" z3="6.28646134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08258277" y3="-3.74203865" z3="6.7488154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23052965" y3="-4.12919587" z3="5.72425947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.10829258" y3="-4.62762543" z3="7.38582062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37289086" y3="-3.06276955" z3="7.20460943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.57397806" y3="-2.16205879" z3="6.59793283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31319672" y3="-2.74344971" z3="8.25793541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24250376" y3="-3.7386538" z3="7.10845226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68483314" y3="-1.05185165" z3="5.34796162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70274968" y3="-0.19040599" z3="7.31675948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.927081" y3="0.50761771" z3="7.65806969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23377365" y3="1.51898987" z3="9.08663285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21563085" y3="2.02782886" z3="9.07763109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.47651888" y3="2.25364471" z3="9.41110758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27653322" y3="0.7170223" z3="9.84749059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87699275" y3="0.95802908" z3="7.71079715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68477945" y3="0.28453067" z3="7.36583503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81400497" y3="1.78885134" z3="6.98720072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.5409993" y3="0.21084806" z3="7.67061968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.403509" y3="-0.23750827" z3="6.66892292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54435824" y3="-0.62414742" z3="8.39615665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36742881" y3="1.15113562" z3="7.96824278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.31132858" y3="2.26617948" z3="7.43489256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.915461" y3="1.00361878" z3="8.98451223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0287,.0441,3.8966;.4021,1.0351,3.5745;.7611,-.7159,3.5686;.0152,.0354,4.9999;-1.3595,-.2434,3.3251;-1.7196,-1.2133,3.7091;-1.2857,-.3435,2.2244;-2.4175,.8149,3.6608;-3.3829,.473,3.2515;-2.1624,1.7677,3.1542;-2.5963,1.0692,5.1562;-3.4041,1.8101,5.3373;-1.6899,1.5221,5.5982;-3.0046,-.1817,5.9344;-2.8465,-1.4631,8.1053;-3.6674,-2.053,7.6589;-3.1386,-1.2428,9.1549;-1.5772,-2.3339,8.1381;-1.7426,-3.2106,8.8006;-.758,-1.7458,8.5982;-1.1465,-2.8282,6.7558;-.9537,-1.9534,6.1081;-1.9996,-3.351,6.2865;.0826,-3.742,6.7488;.2305,-4.1292,5.7243;-.1083,-4.6276,7.3858;1.3729,-3.0628,7.2046;1.574,-2.1621,6.5979;1.3132,-2.7434,8.2579;2.2425,-3.7387,7.1085;-3.6848,-1.0519,5.348;-2.7027,-.1904,7.3168;-1.9271,.5076,7.6581;-7.2338,1.519,9.0866;-8.2156,2.0278,9.0776;-6.4765,2.2536,9.4111;-7.2765,.717,9.8475;-6.877,.958,7.7108;-7.6848,.2845,7.3658;-6.814,1.7889,6.9872;-5.541,.2108,7.6706;-5.4035,-.2375,6.6689;-5.5444,-.6241,8.3962;-4.3674,1.1511,7.9682;-4.3113,2.2662,7.4349;-3.9155,1.0036,8.9845;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725208752531</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">0.002091426250 0.000467407082 0.036225485590 0.008517404201</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">-0.008347208 -0.000909782 0.000200844 0.000308226 0.000401673 0.000523901 0.000737377 0.000799475 0.001270606 0.001452617 0.001920008 0.002182508 0.002921698 0.003274832 0.004536517 0.005146197 0.005442558 0.006013355 0.006908836 0.007501365 0.009094033 0.010745218 0.012783831 0.015541221 0.017228161 0.019843326 0.020648366 0.023036229 0.026484293 0.031281516 0.032247844 0.032989212 0.033830243 0.035446624 0.036992613 0.041821261 0.044282602 0.045461600 0.046650076 0.048816777 0.050466411 0.050848001 0.051622309 0.052219540 0.052772584 0.054320173 0.057062822 0.058091120 0.059232350 0.059885897 0.068575217 0.071926023 0.073030220 0.075366522 0.076867490 0.077296301 0.078470523 0.080320609 0.082912602 0.088088944 0.093157493 0.098025151 0.098609386 0.101136995 0.107500169 0.110532411 0.111960734 0.113200130 0.114748601 0.128626884 0.130264938 0.136661236 0.137706444 0.139598492 0.145441998 0.152242149 0.160451108 0.166862942 0.171873075 0.173928373 0.177888092 0.182743908 0.194147188 0.202861804 0.213378423 0.214663966 0.216548153 0.238452501 0.251719339 0.259075118 0.302730858 0.311730689 0.354628716 0.375231178 0.408970941 0.453432107 0.493976623 0.507761659 0.565406076 0.602147280 0.627627844 0.642252649 0.683562112 0.737087300 0.741944878 0.749957007 0.762911707 0.770626749 0.777613845 0.784731034 0.785721493 0.786081209 0.791407539 0.799548293 0.806828201 0.813307874 0.816398705 0.829373112 0.839166301 0.850044725 0.855242710 0.863789622 0.891697642 0.895907834 0.903506149 0.907214221 0.910333455 0.916965360 0.921218606 0.974443456 1.355494808 1.441760898</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="0.03501936" y3="0.03930695" z3="3.91445774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.4105925" y3="1.02913013" z3="3.59082643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.76999839" y3="-0.72263109" z3="3.59496136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01403559" y3="0.03495647" z3="5.01810323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.34906359" y3="-0.25064706" z3="3.33509162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.71052941" y3="-1.21968716" z3="3.72033804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.26744694" y3="-0.35544862" z3="2.23519306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.41136377" y3="0.80842158" z3="3.65928799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.37345962" y3="0.46334086" z3="3.24404332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.15386281" y3="1.75955308" z3="3.15064895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59961258" y3="1.06703256" z3="5.15276049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40464465" y3="1.80744016" z3="5.33063844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69536237" y3="1.51782336" z3="5.59534641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00954738" y3="-0.1829678" z3="5.93185875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.85240015" y3="-1.46548353" z3="8.10157682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.67322629" y3="-2.05372779" z3="7.65361035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.14542064" y3="-1.24604231" z3="9.15071295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.58499641" y3="-2.33881554" z3="8.13511259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.75345449" y3="-3.21767912" z3="8.79145896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.767812" y3="-1.75526617" z3="8.6006719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14987508" y3="-2.82861124" z3="6.75471337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.95728228" y3="-1.95287379" z3="6.11245102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.99825743" y3="-3.34994777" z3="6.28170161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08074253" y3="-3.73903081" z3="6.74730452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.22070771" y3="-4.13739119" z3="5.7232495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.10171395" y3="-4.61926712" z3="7.39650144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37358337" y3="-3.04631477" z3="7.18467144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.56460619" y3="-2.15155145" z3="6.56170734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32374189" y3="-2.7114454" z3="8.23730983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24557764" y3="-3.71876689" z3="7.08976289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68949952" y3="-1.05312844" z3="5.34557209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70687422" y3="-0.19225529" z3="7.31429606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92956673" y3="0.50403394" z3="7.65532199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23125238" y3="1.52077097" z3="9.09383405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21349908" y3="2.02949057" z3="9.08832768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.47323356" y3="2.25569954" z3="9.41736109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27108145" y3="0.71742067" z3="9.85407535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87886713" y3="0.96153183" z3="7.71570332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68801042" y3="0.28856238" z3="7.37185039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81786672" y3="1.79369636" z3="6.99282736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.54343577" y3="0.21337928" z3="7.67039922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40934486" y3="-0.23280001" z3="6.66734239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.5456395" y3="-0.62322577" z3="8.39404558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36810215" y3="1.15214678" z3="7.96627596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.31104499" y3="2.26689971" z3="7.43211203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91592366" y3="1.00482515" z3="8.98247134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.035,.0393,3.9145;.4106,1.0291,3.5908;.77,-.7226,3.595;.014,.035,5.0181;-1.3491,-.2506,3.3351;-1.7105,-1.2197,3.7203;-1.2674,-.3554,2.2352;-2.4114,.8084,3.6593;-3.3735,.4633,3.244;-2.1539,1.7596,3.1506;-2.5996,1.067,5.1528;-3.4046,1.8074,5.3306;-1.6954,1.5178,5.5953;-3.0095,-.183,5.9319;-2.8524,-1.4655,8.1016;-3.6732,-2.0537,7.6536;-3.1454,-1.246,9.1507;-1.585,-2.3388,8.1351;-1.7535,-3.2177,8.7915;-.7678,-1.7553,8.6007;-1.1499,-2.8286,6.7547;-.9573,-1.9529,6.1125;-1.9983,-3.3499,6.2817;.0807,-3.739,6.7473;.2207,-4.1374,5.7232;-.1017,-4.6193,7.3965;1.3736,-3.0463,7.1847;1.5646,-2.1516,6.5617;1.3237,-2.7114,8.2373;2.2456,-3.7188,7.0898;-3.6895,-1.0531,5.3456;-2.7069,-.1923,7.3143;-1.9296,.504,7.6553;-7.2313,1.5208,9.0938;-8.2135,2.0295,9.0883;-6.4732,2.2557,9.4174;-7.2711,.7174,9.8541;-6.8789,.9615,7.7157;-7.688,.2886,7.3719;-6.8179,1.7937,6.9928;-5.5434,.2134,7.6704;-5.4093,-.2328,6.6673;-5.5456,-.6232,8.394;-4.3681,1.1521,7.9663;-4.311,2.2669,7.4321;-3.9159,1.0048,8.9825;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725204244702</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">0.002296595989 0.000536538830 0.026360723620 0.008514104101</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">-0.008350673 -0.000964616 0.000201339 0.000308163 0.000402079 0.000524484 0.000740558 0.000810441 0.001270693 0.001530348 0.002070489 0.002241633 0.002945989 0.003411217 0.004541117 0.005177570 0.005508065 0.006024984 0.007039278 0.007505244 0.009095230 0.010804004 0.012784290 0.015559365 0.017315674 0.019862432 0.020681401 0.023035599 0.026522760 0.031310593 0.032260608 0.033043044 0.033830337 0.035446658 0.036997445 0.041836426 0.044284372 0.045462908 0.046650206 0.048817489 0.050473425 0.050853835 0.051624932 0.052299806 0.052772764 0.054319517 0.057069045 0.058132322 0.059281739 0.059981621 0.068581050 0.071956212 0.073036145 0.075380596 0.076891114 0.077312931 0.078520926 0.080328081 0.082912912 0.088090611 0.093157436 0.098046850 0.098614381 0.101142173 0.107500434 0.110536040 0.111960603 0.113227155 0.114750040 0.128662768 0.130267602 0.136660909 0.137706249 0.139598902 0.145557458 0.152240278 0.160463086 0.166862521 0.171882825 0.173932620 0.177888224 0.182908530 0.195009451 0.202870409 0.213380830 0.214667406 0.216546275 0.238482960 0.251747418 0.259081534 0.302918819 0.312073293 0.354683477 0.375245821 0.409630667 0.453709725 0.493981545 0.507791947 0.565408958 0.602267512 0.627627904 0.642318478 0.683791656 0.737087531 0.741945369 0.749959287 0.762916315 0.770693788 0.777615303 0.784749153 0.785834519 0.786083897 0.791410305 0.799676582 0.806908901 0.813337796 0.816408610 0.829380554 0.839166347 0.850258736 0.855242321 0.863827726 0.891716454 0.896206041 0.903514310 0.907394106 0.910333899 0.916975401 0.921284216 0.974457137 1.355513310 1.441760929</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="0.04193357" y3="0.03532349" z3="3.93110068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.41923634" y3="1.02338812" z3="3.60398568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.77928005" y3="-0.72861392" z3="3.62132209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01334744" y3="0.03804607" z3="5.03486042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.33827172" y3="-0.25833106" z3="3.34465345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.70112151" y3="-1.22613174" z3="3.73197083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.25093247" y3="-0.36732445" z3="2.24611594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.40202595" y3="0.80114101" z3="3.65893165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.36146156" y3="0.45524212" z3="3.239513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.14130208" y3="1.75073411" z3="3.14917754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.60017809" y3="1.06388733" z3="5.15036972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4102649" y3="1.80335458" z3="5.31913143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70013516" y3="1.51971516" z3="5.59928723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01415609" y3="-0.184304" z3="5.929766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.85691905" y3="-1.46781097" z3="8.09907176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.67692537" y3="-2.0566877" z3="7.65031207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.15082547" y3="-1.24927792" z3="9.1481175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.58779275" y3="-2.33875822" z3="8.13261663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.75313626" y3="-3.21490739" z3="8.7959812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76790668" y3="-1.7502108" z3="8.59149686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.15893875" y3="-2.83576073" z3="6.75036206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.98292809" y3="-1.96218808" z3="6.09328255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.00959988" y3="-3.37549428" z3="6.29128126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08244757" y3="-3.7330438" z3="6.74122588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.22117951" y3="-4.13418694" z3="5.72006429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.08784621" y3="-4.61163284" z3="7.39511018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37030835" y3="-3.02940611" z3="7.16877484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55266759" y3="-2.13686663" z3="6.54437863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32024141" y3="-2.69305163" z3="8.21764455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24695307" y3="-3.69622283" z3="7.07283613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.69655374" y3="-1.05237588" z3="5.34327374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.71204021" y3="-0.19401204" z3="7.31240893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93298594" y3="0.5006438" z3="7.65288489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.22760793" y3="1.52214819" z3="9.1007712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.20928201" y3="2.0317107" z3="9.09986268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.46793248" y3="2.25541229" z3="9.42349814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.26582241" y3="0.71704753" z3="9.85902147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88019142" y3="0.9660982" z3="7.72020081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.69149224" y3="0.29555401" z3="7.37716267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81998301" y3="1.80010754" z3="6.99964497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.54615187" y3="0.21601356" z3="7.66841065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.4154319" y3="-0.22641387" z3="6.66351634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54790958" y3="-0.62323081" z3="8.38862607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36838511" y3="1.15149051" z3="7.96417431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30928456" y3="2.2664525" z3="7.43076522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91784125" y3="1.00319004" z3="8.98092413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0419,.0353,3.9311;.4192,1.0234,3.604;.7793,-.7286,3.6213;.0133,.038,5.0349;-1.3383,-.2583,3.3447;-1.7011,-1.2261,3.732;-1.2509,-.3673,2.2461;-2.402,.8011,3.6589;-3.3615,.4552,3.2395;-2.1413,1.7507,3.1492;-2.6002,1.0639,5.1504;-3.4103,1.8034,5.3191;-1.7001,1.5197,5.5993;-3.0142,-.1843,5.9298;-2.8569,-1.4678,8.0991;-3.6769,-2.0567,7.6503;-3.1508,-1.2493,9.1481;-1.5878,-2.3388,8.1326;-1.7531,-3.2149,8.796;-.7679,-1.7502,8.5915;-1.1589,-2.8358,6.7504;-.9829,-1.9622,6.0933;-2.0096,-3.3755,6.2913;.0824,-3.733,6.7412;.2212,-4.1342,5.7201;-.0878,-4.6116,7.3951;1.3703,-3.0294,7.1688;1.5527,-2.1369,6.5444;1.3202,-2.6931,8.2176;2.247,-3.6962,7.0728;-3.6966,-1.0524,5.3433;-2.712,-.194,7.3124;-1.933,.5006,7.6529;-7.2276,1.5221,9.1008;-8.2093,2.0317,9.0999;-6.4679,2.2554,9.4235;-7.2658,.717,9.859;-6.8802,.9661,7.7202;-7.6915,.2956,7.3772;-6.82,1.8001,6.9996;-5.5462,.216,7.6684;-5.4154,-.2264,6.6635;-5.5479,-.6232,8.3886;-4.3684,1.1515,7.9642;-4.3093,2.2665,7.4308;-3.9178,1.0032,8.9809;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725202742665</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">0.001945624070 0.000532876608 0.032295615732 0.008512671260</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">-0.008349846 -0.000978485 0.000202600 0.000308843 0.000402436 0.000524698 0.000741534 0.000838809 0.001270728 0.001546890 0.002129687 0.002302929 0.002969261 0.003480284 0.004541636 0.005178087 0.005540282 0.006041045 0.007272282 0.007551296 0.009102169 0.010869238 0.012800677 0.015568220 0.017503415 0.019862990 0.020786350 0.023048754 0.026550673 0.031366473 0.032267310 0.033136638 0.033831844 0.035458206 0.037019214 0.041839640 0.044284290 0.045465313 0.046650286 0.048818766 0.050472804 0.050859102 0.051624594 0.052357513 0.052776535 0.054318653 0.057063005 0.058136472 0.059299746 0.060023425 0.068584816 0.071968907 0.073041717 0.075393768 0.076902784 0.077352147 0.078537728 0.080330148 0.082913216 0.088090729 0.093158123 0.098050752 0.098613962 0.101144630 0.107505257 0.110535346 0.111960609 0.113242650 0.114750373 0.128680174 0.130271734 0.136660028 0.137718576 0.139598998 0.145656783 0.152242577 0.160469596 0.166863251 0.171891561 0.173954248 0.177890224 0.183120714 0.195827847 0.202870404 0.213392329 0.214721914 0.216569262 0.238613184 0.251785053 0.259081152 0.302953689 0.312184556 0.354779356 0.375283314 0.410183223 0.454191730 0.493981640 0.507794208 0.565419785 0.602525192 0.627628035 0.642378977 0.683818253 0.737087931 0.742005303 0.749980374 0.762925955 0.770756734 0.777615374 0.784886958 0.786043352 0.786100976 0.791453083 0.799689377 0.806973489 0.813425020 0.816492554 0.829419805 0.839166561 0.850399082 0.855246095 0.863847061 0.891731574 0.896449283 0.903548407 0.907705499 0.910334666 0.916986164 0.921333665 0.974467322 1.355525223 1.441762283</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="0.04812841" y3="0.0301755" z3="3.95100891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.42772965" y3="1.01731536" z3="3.62458904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.78846564" y3="-0.73328918" z3="3.64864667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01076472" y3="0.03515645" z3="5.05418999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.32764221" y3="-0.26587508" z3="3.35363907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.69329787" y3="-1.23295146" z3="3.73974188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.230389" y3="-0.3775698" z3="2.2556251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.39559483" y3="0.79319881" z3="3.6567721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.35165745" y3="0.44391225" z3="3.2313681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.13268107" y3="1.74144535" z3="3.14583571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.60417566" y3="1.06069906" z3="5.14609002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.41639409" y3="1.79856418" z3="5.30793519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70809881" y3="1.51999533" z3="5.59898119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01905579" y3="-0.1869883" z3="5.92603248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.86279002" y3="-1.47040345" z3="8.09558395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.68370193" y3="-2.05907534" z3="7.64760535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.15556116" y3="-1.25097636" z3="9.14514607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.59392435" y3="-2.34166016" z3="8.12870671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.75763801" y3="-3.21705338" z3="8.79221784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7755497" y3="-1.7525218" z3="8.58722376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.16293117" y3="-2.83773989" z3="6.74850998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.98458436" y3="-1.96503803" z3="6.09944069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.00686026" y3="-3.37313835" z3="6.28466139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08032178" y3="-3.73097285" z3="6.73895371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.21564109" y3="-4.13971251" z3="5.71964594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.0816442" y3="-4.60500468" z3="7.40028587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36679231" y3="-3.01341095" z3="7.15131511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.53702318" y3="-2.12596929" z3="6.51208302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32339709" y3="-2.66250474" z3="8.19817672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24783871" y3="-3.67433182" z3="7.05744465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.70144899" y3="-1.05476172" z3="5.33931029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.71665258" y3="-0.19693" z3="7.30869088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93650178" y3="0.49667711" z3="7.64882676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.2228338" y3="1.52236825" z3="9.10907718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.20244959" y3="2.03561997" z3="9.11365814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.45945051" y3="2.25086861" z3="9.43309295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.26201742" y3="0.71395888" z3="9.86340119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88124474" y3="0.9715505" z3="7.72509796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.69549326" y3="0.30497536" z3="7.38167914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.82044317" y3="1.808295" z3="7.00796472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.5492354" y3="0.21827849" z3="7.6669207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.42250623" y3="-0.22298775" z3="6.66064575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.55025488" y3="-0.62228498" z3="8.38616159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36905048" y3="1.15155807" z3="7.96099915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30836399" y3="2.26620205" z3="7.42697118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91795267" y3="1.00279351" z3="8.97793446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0481,.0302,3.951;.4277,1.0173,3.6246;.7885,-.7333,3.6486;.0108,.0352,5.0542;-1.3276,-.2659,3.3536;-1.6933,-1.233,3.7397;-1.2304,-.3776,2.2556;-2.3956,.7932,3.6568;-3.3517,.4439,3.2314;-2.1327,1.7414,3.1458;-2.6042,1.0607,5.1461;-3.4164,1.7986,5.3079;-1.7081,1.52,5.599;-3.0191,-.187,5.926;-2.8628,-1.4704,8.0956;-3.6837,-2.0591,7.6476;-3.1556,-1.251,9.1451;-1.5939,-2.3417,8.1287;-1.7576,-3.2171,8.7922;-.7755,-1.7525,8.5872;-1.1629,-2.8377,6.7485;-.9846,-1.965,6.0994;-2.0069,-3.3731,6.2847;.0803,-3.731,6.739;.2156,-4.1397,5.7196;-.0816,-4.605,7.4003;1.3668,-3.0134,7.1513;1.537,-2.126,6.5121;1.3234,-2.6625,8.1982;2.2478,-3.6743,7.0574;-3.7014,-1.0548,5.3393;-2.7167,-.1969,7.3087;-1.9365,.4967,7.6488;-7.2228,1.5224,9.1091;-8.2024,2.0356,9.1137;-6.4595,2.2509,9.4331;-7.262,.714,9.8634;-6.8812,.9716,7.7251;-7.6955,.305,7.3817;-6.8204,1.8083,7.008;-5.5492,.2183,7.6669;-5.4225,-.223,6.6606;-5.5503,-.6223,8.3862;-4.3691,1.1516,7.961;-4.3084,2.2662,7.427;-3.918,1.0028,8.9779;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725199642913</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">0.002100563552 0.000527745969 0.026103428395 0.008512674654</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">-0.008363911 -0.000905542 0.000209924 0.000308475 0.000402598 0.000530237 0.000742049 0.000848463 0.001270778 0.001549503 0.002135908 0.002310344 0.002978704 0.003485615 0.004542294 0.005180755 0.005542074 0.006044671 0.007384520 0.007674044 0.009140939 0.010921877 0.012822909 0.015567012 0.017715392 0.019926615 0.020974825 0.023130810 0.026572960 0.031445624 0.032267084 0.033298634 0.033836202 0.035499594 0.037085520 0.041839369 0.044285070 0.045466503 0.046650674 0.048818674 0.050473697 0.050862083 0.051624092 0.052390049 0.052782423 0.054317834 0.057058878 0.058141356 0.059308592 0.060032601 0.068582433 0.071977932 0.073048086 0.075400074 0.076903303 0.077389280 0.078541358 0.080328485 0.082915505 0.088090344 0.093160082 0.098050762 0.098619788 0.101147266 0.107528281 0.110534731 0.111960812 0.113255199 0.114750474 0.128688825 0.130279863 0.136662366 0.137759423 0.139599785 0.145719997 0.152265500 0.160469107 0.166864243 0.171943533 0.173992953 0.177894106 0.183244810 0.196328232 0.202879251 0.213391113 0.214812852 0.216568477 0.238639125 0.251789136 0.259084584 0.302987741 0.312213121 0.354855262 0.375339349 0.410670541 0.454770501 0.493993801 0.507855444 0.565439613 0.602796821 0.627628113 0.642444011 0.683855118 0.737088483 0.742214477 0.750033650 0.762934071 0.770785849 0.777616961 0.785060534 0.786085239 0.786397211 0.791479264 0.799698917 0.807036119 0.813508835 0.816607997 0.829434498 0.839166937 0.850623926 0.855253864 0.863910749 0.891753675 0.896597833 0.903575668 0.907827243 0.910334865 0.917033209 0.921386594 0.974477308 1.355526096 1.441762534</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="0.05313998" y3="0.0238061" z3="3.9695012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.43621265" y3="1.01007715" z3="3.64414188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.79495103" y3="-0.74113109" z3="3.6747501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.00724154" y3="0.0306962" z3="5.07220944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.31782121" y3="-0.2724203" z3="3.36271873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.68644143" y3="-1.23865584" z3="3.74838585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.21279768" y3="-0.38634747" z3="2.26608353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.38775642" y3="0.78771132" z3="3.65508768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.34077791" y3="0.43723149" z3="3.22441962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.12150483" y3="1.73441582" z3="3.14275636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.60618922" y3="1.05883934" z3="5.14224499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.41920558" y3="1.79632433" z3="5.29768466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71316239" y3="1.51894736" z3="5.59848796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.02412222" y3="-0.18784641" z3="5.92232646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.86757699" y3="-1.47315219" z3="8.09065793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.68680142" y3="-2.0614169" z3="7.64003046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.16345443" y3="-1.25487635" z3="9.13904415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.59859794" y3="-2.34435735" z3="8.12631928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.76380245" y3="-3.2200025" z3="8.78838632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.78085666" y3="-1.75611498" z3="8.58606614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.1687236" y3="-2.84258073" z3="6.74613992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.00758602" y3="-1.97037844" z3="6.08365432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.01443848" y3="-3.39604005" z3="6.29458361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08393235" y3="-3.72384486" z3="6.73546134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.21387404" y3="-4.14132176" z3="5.7183417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.06618413" y3="-4.59358022" z3="7.4073175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.3677551" y3="-2.99525033" z3="7.13421218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.53177338" y3="-2.11287991" z3="6.49111944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32522735" y3="-2.63882349" z3="8.17734157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25138099" y3="-3.65275127" z3="7.04105084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.70821264" y3="-1.05401545" z3="5.33550452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.72021161" y3="-0.19938817" z3="7.304564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93850736" y3="0.49257707" z3="7.644385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.21965537" y3="1.5238511" z3="9.11716373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.19888236" y3="2.0381868" z3="9.12569944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.45459136" y3="2.25124515" z3="9.44100162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25710305" y3="0.71333579" z3="9.86988797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88310372" y3="0.97610504" z3="7.73049451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.69901025" y3="0.31069603" z3="7.38790846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.8242954" y3="1.8148497" z3="7.01499577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.55186932" y3="0.22190201" z3="7.6659636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.42851923" y3="-0.21554446" z3="6.65796582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.55170197" y3="-0.62109781" z3="8.38188819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.37000684" y3="1.15297234" z3="7.95925597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30792192" y3="2.26757454" z3="7.42542165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91806381" y3="1.00292987" z3="8.97526283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0531,.0238,3.9695;.4362,1.0101,3.6441;.795,-.7411,3.6748;.0072,.0307,5.0722;-1.3178,-.2724,3.3627;-1.6864,-1.2387,3.7484;-1.2128,-.3863,2.2661;-2.3878,.7877,3.6551;-3.3408,.4372,3.2244;-2.1215,1.7344,3.1428;-2.6062,1.0588,5.1422;-3.4192,1.7963,5.2977;-1.7132,1.5189,5.5985;-3.0241,-.1878,5.9223;-2.8676,-1.4732,8.0907;-3.6868,-2.0614,7.64;-3.1635,-1.2549,9.139;-1.5986,-2.3444,8.1263;-1.7638,-3.22,8.7884;-.7809,-1.7561,8.5861;-1.1687,-2.8426,6.7461;-1.0076,-1.9704,6.0837;-2.0144,-3.396,6.2946;.0839,-3.7238,6.7355;.2139,-4.1413,5.7183;-.0662,-4.5936,7.4073;1.3678,-2.9953,7.1342;1.5318,-2.1129,6.4911;1.3252,-2.6388,8.1773;2.2514,-3.6528,7.0411;-3.7082,-1.054,5.3355;-2.7202,-.1994,7.3046;-1.9385,.4926,7.6444;-7.2197,1.5239,9.1172;-8.1989,2.0382,9.1257;-6.4546,2.2512,9.441;-7.2571,.7133,9.8699;-6.8831,.9761,7.7305;-7.699,.3107,7.3879;-6.8243,1.8148,7.015;-5.5519,.2219,7.666;-5.4285,-.2155,6.658;-5.5517,-.6211,8.3819;-4.37,1.153,7.9593;-4.3079,2.2676,7.4254;-3.9181,1.0029,8.9753;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725192673627</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">0.002329512510 0.000559418912 0.033081741668 0.008511421305</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">-0.008407313 -0.001024144 0.000208357 0.000309236 0.000402582 0.000538844 0.000746250 0.000847766 0.001271973 0.001550901 0.002135883 0.002310604 0.002978005 0.003486011 0.004546160 0.005191993 0.005542436 0.006044202 0.007421597 0.007729866 0.009184699 0.010969866 0.012837077 0.015588916 0.017896753 0.020025269 0.021201317 0.023347046 0.026584831 0.031503419 0.032293123 0.033598367 0.033859242 0.035577197 0.037234381 0.041843509 0.044287425 0.045467829 0.046651682 0.048822690 0.050479097 0.050861539 0.051623625 0.052401650 0.052788233 0.054316853 0.057055316 0.058138934 0.059306179 0.060028934 0.068584731 0.071975457 0.073049810 0.075399940 0.076902936 0.077394951 0.078539841 0.080331664 0.082916840 0.088096587 0.093160265 0.098050729 0.098623411 0.101149229 0.107553258 0.110535790 0.111960737 0.113262411 0.114750568 0.128687655 0.130284669 0.136668895 0.137820992 0.139600853 0.145775459 0.152274282 0.160469194 0.166864069 0.172071888 0.174067617 0.177898254 0.183344621 0.196440030 0.202886682 0.213397185 0.214948202 0.216567214 0.238653625 0.251790425 0.259092682 0.302983702 0.312211813 0.354877834 0.375359076 0.410981044 0.455278659 0.494033081 0.508152431 0.565497233 0.602960163 0.627628217 0.642584553 0.683970999 0.737094735 0.742589493 0.750128847 0.762934390 0.770787181 0.777617141 0.785186250 0.786087130 0.786896493 0.791478259 0.799730998 0.807095957 0.813614165 0.816760862 0.829437329 0.839167068 0.850783825 0.855272689 0.864058128 0.891761379 0.896660799 0.903599620 0.907928670 0.910335033 0.917041553 0.921403574 0.974482540 1.355534599 1.441762705</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="0.05581851" y3="0.01550289" z3="3.98795503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.44438031" y3="1.00057" z3="3.6653463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.79894225" y3="-0.75160989" z3="3.70109519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.00160762" y3="0.02344095" z3="5.09080355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.31042001" y3="-0.27712432" z3="3.36798914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.68497094" y3="-1.24307708" z3="3.74840755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.19575801" y3="-0.38936821" z3="2.27210675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.37988316" y3="0.78422871" z3="3.65341491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.33071623" y3="0.43553887" z3="3.21703906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.10843049" y3="1.73016022" z3="3.14278812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.60810746" y3="1.05689455" z3="5.13894307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71990184" y3="1.523036" z3="5.60207587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.02795297" y3="-0.18930158" z3="5.91810949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.17047864" y3="-1.25846894" z3="9.13462882">
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                        </atom>
                        <atom elementType="C" id="a18" x3="-1.60386445" y3="-2.34599183" z3="8.12276517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7840729" y3="-1.75184577" z3="8.57522523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.1748225" y3="-2.85129084" z3="6.74423067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.01380629" y3="-1.98306307" z3="6.08378791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.21545831" y3="-4.14570821" z3="5.72304579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.0562854" y3="-4.5902793" z3="7.41232587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36257293" y3="-2.9776302" z3="7.12092833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        <atom elementType="H" id="a30" x3="2.25380671" y3="-3.62597097" z3="7.03087142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.71249462" y3="-1.05424443" z3="5.33038873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.72627286" y3="-0.20135126" z3="7.30135864">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94209933" y3="0.48793799" z3="7.64107409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.21337791" y3="1.52437426" z3="9.12485809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.19223003" y3="2.03926775" z3="9.13887976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.44653918" y3="2.25006977" z3="9.44807764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.24868176" y3="0.71157809" z3="9.87500073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88261632" y3="0.98076221" z3="7.73519359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.70136941" y3="0.31865831" z3="7.39335227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.82433698" y3="1.82184019" z3="7.02272008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.55348315" y3="0.22352591" z3="7.66290003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.43470942" y3="-0.21031488" z3="6.6527356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.55329201" y3="-0.62228458" z3="8.37553457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.3676873" y3="1.15011489" z3="7.95545459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.3038287" y3="2.26556922" z3="7.42278106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91854788" y3="0.99953902" z3="8.9728138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0558,.0155,3.988;.4444,1.0006,3.6653;.7989,-.7516,3.7011;-.0016,.0234,5.0908;-1.3104,-.2771,3.368;-1.685,-1.2431,3.7484;-1.1958,-.3894,2.2721;-2.3799,.7842,3.6534;-3.3307,.4355,3.217;-2.1084,1.7302,3.1428;-2.6081,1.0569,5.1389;-3.4265,1.7919,5.2871;-1.7199,1.523,5.6021;-3.028,-.1893,5.9181;-2.8738,-1.4763,8.086;-3.6925,-2.0649,7.6343;-3.1705,-1.2585,9.1346;-1.6039,-2.346,8.1228;-1.7654,-3.2173,8.7938;-.7841,-1.7518,8.5752;-1.1748,-2.8513,6.7442;-1.0138,-1.9831,6.0838;-2.0138,-3.4063,6.2923;.0834,-3.7242,6.7363;.2155,-4.1457,5.723;-.0563,-4.5903,7.4123;1.3626,-2.9776,7.1209;1.5108,-2.1004,6.4601;1.3255,-2.6057,8.161;2.2538,-3.626,7.0309;-3.7125,-1.0542,5.3304;-2.7263,-.2014,7.3014;-1.9421,.4879,7.6411;-7.2134,1.5244,9.1249;-8.1922,2.0393,9.1389;-6.4465,2.2501,9.4481;-7.2487,.7116,9.875;-6.8826,.9808,7.7352;-7.7014,.3187,7.3934;-6.8243,1.8218,7.0227;-5.5535,.2235,7.6629;-5.4347,-.2103,6.6527;-5.5533,-.6223,8.3755;-4.3677,1.1501,7.9555;-4.3038,2.2656,7.4228;-3.9185,.9995,8.9728;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725180058774</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">0.002795412045 0.000655912964 0.030486446997 0.008515805725</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">-0.008466948 -0.001400177 0.000207263 0.000310016 0.000402784 0.000538688 0.000751592 0.000936492 0.001272538 0.001567874 0.002140255 0.002316019 0.002981699 0.003484455 0.004554373 0.005194438 0.005542468 0.006047967 0.007443388 0.007724054 0.009208696 0.010969983 0.012857085 0.015644911 0.018015094 0.020131704 0.021365928 0.023705779 0.026589575 0.031507043 0.032348496 0.033809967 0.034338712 0.035719940 0.037595206 0.041861876 0.044295238 0.045472997 0.046652946 0.048839129 0.050485776 0.050861131 0.051623445 0.052413765 0.052787918 0.054317387 0.057056201 0.058136312 0.059304939 0.060039511 0.068584522 0.071977027 0.073050757 0.075400393 0.076905053 0.077393749 0.078537862 0.080330678 0.082917408 0.088109822 0.093160239 0.098051006 0.098639976 0.101159842 0.107604460 0.110536906 0.111960627 0.113288337 0.114751304 0.128688473 0.130286609 0.136675797 0.137923550 0.139602599 0.145821098 0.152285132 0.160471134 0.166875681 0.172234429 0.174139932 0.177899881 0.183346102 0.196483148 0.202888234 0.213394407 0.214920790 0.216598962 0.238700572 0.251806745 0.259090644 0.303003138 0.312217375 0.354910738 0.375359201 0.411369990 0.455770999 0.494103829 0.508901997 0.565623309 0.602969278 0.627629366 0.642656076 0.684367003 0.737110373 0.742904440 0.750318529 0.762934588 0.770788663 0.777625869 0.785273308 0.786087496 0.787439169 0.791478182 0.799853094 0.807199887 0.813665354 0.816830745 0.829444247 0.839167264 0.851272438 0.855272788 0.864135639 0.891766185 0.896709578 0.903610318 0.907930670 0.910335709 0.917054544 0.921434233 0.974483429 1.355535664 1.441763568</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
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               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.05746524" y3="0.00563776" z3="4.0116113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.45140096" y3="0.99060372" z3="3.69583275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.80212578" y3="-0.76190468" z3="3.73070731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.01074442" y3="0.01096913" z3="5.11324466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.30274564" y3="-0.28419326" z3="3.37577455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.68252569" y3="-1.24980271" z3="3.75214553">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-1.17538172" y3="-0.39722053" z3="2.28040281">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.37572992" y3="0.77967701" z3="3.64895135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.32321945" y3="0.42935251" z3="3.20473316">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-2.10022397" y3="1.72440178" z3="3.13786141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.17586944" y3="-1.26066871" z3="9.12719355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.60681299" y3="-2.34786232" z3="8.11839747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.76849155" y3="-3.22028933" z3="8.78490862">
                           <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="-1.17617359" y3="-2.85095716" z3="6.74097126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.02820774" y3="-1.98247357" z3="6.07337046">
                           <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="0.08827883" y3="-3.71436802" z3="6.73102727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.21519844" y3="-4.14705592" z3="5.71919406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.04256762" y3="-4.57514527" z3="7.41803978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36195743" y3="-2.96039088" z3="7.10765103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.50752183" y3="-2.08660278" z3="6.45315445">
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                        <atom elementType="H" id="a29" x3="1.31911627" y3="-2.58890457" z3="8.1436943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25518642" y3="-3.6050683" z3="7.01881893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.72145292" y3="-1.05422608" z3="5.32389612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.72714032" y3="-0.20581055" z3="7.29329946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94367566" y3="0.48422711" z3="7.63297055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.20726772" y3="1.52460684" z3="9.1341456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.18431928" y3="2.04226201" z3="9.1551628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.43677776" y3="2.24655368" z3="9.45645597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.24111547" y3="0.70903259" z3="9.8811683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88440068" y3="0.985488" z3="7.74096871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.70574051" y3="0.32607493" z3="7.40036596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.82737925" y3="1.8288555" z3="7.03105583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.55650776" y3="0.22687623" z3="7.66142045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.44076591" y3="-0.20452402" z3="6.64973535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.55402185" y3="-0.62085328" z3="8.37203765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.37093272" y3="1.15329133" z3="7.95362924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30518744" y3="2.26801611" z3="7.4215545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91630233" y3="0.99882163" z3="8.96845111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0575,.0056,4.0116;.4514,.9906,3.6958;.8021,-.7619,3.7307;-.0107,.011,5.1132;-1.3027,-.2842,3.3758;-1.6825,-1.2498,3.7521;-1.1754,-.3972,2.2804;-2.3757,.7797,3.649;-3.3232,.4294,3.2047;-2.1002,1.7244,3.1379;-2.6131,1.0555,5.1326;-3.4276,1.7913,5.2771;-1.7265,1.518,5.5955;-3.0345,-.1909,5.9118;-2.8772,-1.4791,8.0792;-3.6953,-2.068,7.6265;-3.1759,-1.2607,9.1272;-1.6068,-2.3479,8.1184;-1.7685,-3.2203,8.7849;-.7913,-1.7551,8.5746;-1.1762,-2.851,6.741;-1.0282,-1.9825,6.0734;-2.015,-3.4176,6.2966;.0883,-3.7144,6.731;.2152,-4.1471,5.7192;-.0426,-4.5751,7.418;1.362,-2.9604,7.1077;1.5075,-2.0866,6.4532;1.3191,-2.5889,8.1437;2.2552,-3.6051,7.0188;-3.7215,-1.0542,5.3239;-2.7271,-.2058,7.2933;-1.9437,.4842,7.633;-7.2073,1.5246,9.1341;-8.1843,2.0423,9.1552;-6.4368,2.2466,9.4565;-7.2411,.709,9.8812;-6.8844,.9855,7.741;-7.7057,.3261,7.4004;-6.8274,1.8289,7.0311;-5.5565,.2269,7.6614;-5.4408,-.2045,6.6497;-5.554,-.6209,8.372;-4.3709,1.1533,7.9536;-4.3052,2.268,7.4216;-3.9163,.9988,8.9685;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725157244896</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">0.003754008627 0.000827625826 0.038637414376 0.008510310239</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">-0.008555619 -0.002285536 0.000213121 0.000310120 0.000403211 0.000541355 0.000757073 0.001233183 0.001280204 0.001748622 0.002141224 0.002314903 0.002981325 0.003502411 0.004558458 0.005198220 0.005542820 0.006047557 0.007452286 0.007770032 0.009229460 0.010987655 0.012874772 0.015718527 0.018035191 0.020239264 0.021391485 0.024009579 0.026593732 0.031530630 0.032390374 0.033824254 0.035194118 0.036117922 0.038350461 0.041883918 0.044299239 0.045500789 0.046653040 0.048852890 0.050515990 0.050865162 0.051627017 0.052421210 0.052787807 0.054326263 0.057176349 0.058143664 0.059304054 0.060091877 0.068588842 0.071992289 0.073050758 0.075407620 0.076923567 0.077408667 0.078542335 0.080329305 0.082918419 0.088146196 0.093163552 0.098053257 0.098674342 0.101181861 0.107637114 0.110543789 0.111960504 0.113363671 0.114751704 0.128711258 0.130286508 0.136674037 0.138007791 0.139602648 0.145898570 0.152282903 0.160470984 0.166885968 0.172432393 0.174220042 0.177902071 0.183364245 0.196551661 0.202892319 0.213393020 0.215010750 0.216713461 0.239017744 0.251873693 0.259117017 0.303030460 0.312231701 0.355141940 0.375364081 0.411712036 0.456321045 0.494216651 0.510257353 0.565762759 0.603134125 0.627634520 0.642668922 0.685017192 0.737149345 0.743081195 0.750623405 0.762964650 0.770797353 0.777650449 0.785377593 0.786089062 0.788134105 0.791544937 0.800200230 0.807387044 0.813671415 0.816832743 0.829453837 0.839169793 0.852156613 0.855271761 0.864132581 0.891772424 0.896781502 0.903686964 0.907937109 0.910336269 0.917059635 0.921478761 0.974491759 1.355552549 1.441769937</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="0.05826404" y3="-0.0022773" z3="4.02426864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.45664579" y3="0.9830041" z3="3.71454341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.80262152" y3="-0.77110456" z3="3.7476524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.01930257" y3="0.00076848" z3="5.12529574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.29679432" y3="-0.28726959" z3="3.37899126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.68131877" y3="-1.25312717" z3="3.74979499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.16479557" y3="-0.39594169" z3="2.28605678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.36597682" y3="0.77748243" z3="3.64867608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.3120745" y3="0.43096307" z3="3.20116711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.08604982" y3="1.72193106" z3="3.13976666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61203118" y3="1.05418526" z3="5.13069329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.43698192" y3="1.78678972" z3="5.26591002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.73109105" y3="1.52720984" z3="5.60384765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.03599825" y3="-0.19119705" z3="5.90828598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.88447416" y3="-1.48164074" z3="8.07425902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.70012009" y3="-2.07029111" z3="7.61757474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.18670029" y3="-1.26541946" z3="9.12132349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.61397119" y3="-2.35032275" z3="8.11646962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.77641061" y3="-3.2204924" z3="8.78730157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.79641825" y3="-1.75550548" z3="8.57017738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.1826677" y3="-2.86095166" z3="6.74099042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.04152843" y3="-1.99644989" z3="6.06710038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.01714716" y3="-3.43729837" z3="6.30158598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08886026" y3="-3.71514056" z3="6.73656111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.21792425" y3="-4.15106756" z3="5.72874038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.03221822" y3="-4.57173865" z3="7.42852122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36192795" y3="-2.94351142" z3="7.09677001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.49286471" y3="-2.07733776" z3="6.41478412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32928121" y3="-2.55026716" z3="8.13140071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26028078" y3="-3.58214624" z3="7.01177263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.7217768" y3="-1.05359639" z3="5.31923096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.73507504" y3="-0.20544131" z3="7.2918322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94681098" y3="0.47954928" z3="7.63089948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.20163937" y3="1.52436737" z3="9.14146516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.17788281" y3="2.04384461" z3="9.16681123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.42908674" y3="2.24373376" z3="9.46492136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.23526565" y3="0.70581057" z3="9.8853708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88324622" y3="0.99018214" z3="7.74524955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.7069806" y3="0.33357496" z3="7.40452605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.82722704" y3="1.83634946" z3="7.03848901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.55730973" y3="0.22870653" z3="7.65813032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.44687812" y3="-0.19822867" z3="6.64414147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.55563843" y3="-0.62204075" z3="8.3648171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36595272" y3="1.14917982" z3="7.94864951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30003032" y3="2.26573131" z3="7.41719357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91776789" y3="0.99689819" z3="8.96587769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0583,-.0023,4.0243;.4566,.983,3.7145;.8026,-.7711,3.7477;-.0193,.0008,5.1253;-1.2968,-.2873,3.379;-1.6813,-1.2531,3.7498;-1.1648,-.3959,2.2861;-2.366,.7775,3.6487;-3.3121,.431,3.2012;-2.086,1.7219,3.1398;-2.612,1.0542,5.1307;-3.437,1.7868,5.2659;-1.7311,1.5272,5.6038;-3.036,-.1912,5.9083;-2.8845,-1.4816,8.0743;-3.7001,-2.0703,7.6176;-3.1867,-1.2654,9.1213;-1.614,-2.3503,8.1165;-1.7764,-3.2205,8.7873;-.7964,-1.7555,8.5702;-1.1827,-2.861,6.741;-1.0415,-1.9964,6.0671;-2.0171,-3.4373,6.3016;.0889,-3.7151,6.7366;.2179,-4.1511,5.7287;-.0322,-4.5717,7.4285;1.3619,-2.9435,7.0968;1.4929,-2.0773,6.4148;1.3293,-2.5503,8.1314;2.2603,-3.5821,7.0118;-3.7218,-1.0536,5.3192;-2.7351,-.2054,7.2918;-1.9468,.4795,7.6309;-7.2016,1.5244,9.1415;-8.1779,2.0438,9.1668;-6.4291,2.2437,9.4649;-7.2353,.7058,9.8854;-6.8832,.9902,7.7452;-7.707,.3336,7.4045;-6.8272,1.8363,7.0385;-5.5573,.2287,7.6581;-5.4469,-.1982,6.6441;-5.5556,-.622,8.3648;-4.366,1.1492,7.9486;-4.3,2.2657,7.4172;-3.9178,.9969,8.9659;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725134735677</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">0.003950825357 0.000992784346 0.029451956310 0.008510878297</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">-0.008775420 -0.002368922 0.000211298 0.000310187 0.000403133 0.000548807 0.000765361 0.001260813 0.001287998 0.001939590 0.002151695 0.002381597 0.002987930 0.003559176 0.004558174 0.005215212 0.005549606 0.006055265 0.007451799 0.007800044 0.009256100 0.011106816 0.012901391 0.015758933 0.018035181 0.020327276 0.021395267 0.024062620 0.026656411 0.031656454 0.032408420 0.033830600 0.035519902 0.036838074 0.039377007 0.041922738 0.044299409 0.045580308 0.046652969 0.048852272 0.050554694 0.050867422 0.051636061 0.052426698 0.052787746 0.054342257 0.057459425 0.058157325 0.059304629 0.060254889 0.068681607 0.072054788 0.073050768 0.075418502 0.076972508 0.077430382 0.078624901 0.080354016 0.082920219 0.088154162 0.093182750 0.098059243 0.098766204 0.101212841 0.107641577 0.110543569 0.111961491 0.113505636 0.114756413 0.128777670 0.130289270 0.136679884 0.138011287 0.139606000 0.145948419 0.152281188 0.160472382 0.166888462 0.172553190 0.174238668 0.177904466 0.183549942 0.196777876 0.202908144 0.213403001 0.215332859 0.217112644 0.239861757 0.252006765 0.259199897 0.303117957 0.312262314 0.355807010 0.375368332 0.411920503 0.456651524 0.494320099 0.511501807 0.565801984 0.604339538 0.627649388 0.642845891 0.685893359 0.737183385 0.743078732 0.750973499 0.763031671 0.770798452 0.777668459 0.785458376 0.786089777 0.788413269 0.791627541 0.800987320 0.807625711 0.813722590 0.816931822 0.829466753 0.839180103 0.853456695 0.855293450 0.864361343 0.891790420 0.896885741 0.903817948 0.908013711 0.910337903 0.917074177 0.921567965 0.974532300 1.355628628 1.441791422</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="0.06026396" y3="-0.01086704" z3="4.04436284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.46396005" y3="0.97244711" z3="3.73454657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.80520926" y3="-0.78352731" z3="3.77615082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.02710532" y3="-0.00499859" z3="5.1449636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.29014757" y3="-0.29287819" z3="3.38613144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.67980899" y3="-1.25778421" z3="3.75437898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.144634" y3="-0.40489898" z3="2.29227354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.36196523" y3="0.77564253" z3="3.64502546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.30521372" y3="0.42927527" z3="3.18900849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.07527114" y3="1.71871095" z3="3.13702163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61653226" y3="1.05379823" z3="5.12558271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.43364787" y3="1.78723978" z3="5.25964006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.73654182" y3="1.51982646" z3="5.59636857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.04184869" y3="-0.19292471" z3="5.90280186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.88804221" y3="-1.48685967" z3="8.06745073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.70397877" y3="-2.07465247" z3="7.60929894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.19274604" y3="-1.26899159" z3="9.11403358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.61769702" y3="-2.35518865" z3="8.11319849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.77758341" y3="-3.22125402" z3="8.79088054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.80053364" y3="-1.75530176" z3="8.56171015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.18691118" y3="-2.86930456" z3="6.73879824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.05308096" y3="-2.00713793" z3="6.06432815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.01626039" y3="-3.45220459" z3="6.3028015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.0937019" y3="-3.70979258" z3="6.73242676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.2210452" y3="-4.15511499" z3="5.72734766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.01374352" y3="-4.56235428" z3="7.43438982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35747931" y3="-2.92369809" z3="7.08298562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.48028171" y3="-2.05980232" z3="6.40929864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31755487" y3="-2.53343952" z3="8.11171557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26341502" y3="-3.55269428" z3="6.99924951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.73202526" y3="-1.05231369" z3="5.31269114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.73190833" y3="-0.21332764" z3="7.28335631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94700772" y3="0.47384077" z3="7.62510926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.19675073" y3="1.5247954" z3="9.15036794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.17238814" y3="2.0447828" z3="9.18206423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.42222764" y3="2.24266835" z3="9.47282694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.22712441" y3="0.70372032" z3="9.891733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88564314" y3="0.99525076" z3="7.75069178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.71122869" y3="0.34053178" z3="7.41130155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.83172535" y3="1.84389526" z3="7.04673134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.560357" y3="0.23383169" z3="7.65553705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.45132294" y3="-0.18824886" z3="6.63938752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.55571678" y3="-0.62034336" z3="8.35803074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.37183385" y3="1.15497048" z3="7.94888366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30108426" y3="2.2697322" z3="7.41898182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91524212" y3="0.99539994" z3="8.96202349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0603,-.0109,4.0444;.464,.9724,3.7345;.8052,-.7835,3.7762;-.0271,-.005,5.145;-1.2901,-.2929,3.3861;-1.6798,-1.2578,3.7544;-1.1446,-.4049,2.2923;-2.362,.7756,3.645;-3.3052,.4293,3.189;-2.0753,1.7187,3.137;-2.6165,1.0538,5.1256;-3.4336,1.7872,5.2596;-1.7365,1.5198,5.5964;-3.0418,-.1929,5.9028;-2.888,-1.4869,8.0675;-3.704,-2.0747,7.6093;-3.1927,-1.269,9.114;-1.6177,-2.3552,8.1132;-1.7776,-3.2213,8.7909;-.8005,-1.7553,8.5617;-1.1869,-2.8693,6.7388;-1.0531,-2.0071,6.0643;-2.0163,-3.4522,6.3028;.0937,-3.7098,6.7324;.221,-4.1551,5.7273;-.0137,-4.5624,7.4344;1.3575,-2.9237,7.083;1.4803,-2.0598,6.4093;1.3176,-2.5334,8.1117;2.2634,-3.5527,6.9992;-3.732,-1.0523,5.3127;-2.7319,-.2133,7.2834;-1.947,.4738,7.6251;-7.1968,1.5248,9.1504;-8.1724,2.0448,9.1821;-6.4222,2.2427,9.4728;-7.2271,.7037,9.8917;-6.8856,.9953,7.7507;-7.7112,.3405,7.4113;-6.8317,1.8439,7.0467;-5.5604,.2338,7.6555;-5.4513,-.1882,6.6394;-5.5557,-.6203,8.358;-4.3718,1.155,7.9489;-4.3011,2.2697,7.419;-3.9152,.9954,8.962;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725135767020</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">0.004562341757 0.000868637260 0.038632153015 0.008512032820</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">-0.009334300 -0.001766225 0.000211296 0.000311518 0.000408315 0.000549169 0.000772336 0.001260716 0.001290104 0.001974774 0.002150515 0.002489276 0.002994465 0.003566403 0.004558183 0.005212870 0.005550803 0.006062525 0.007452624 0.007805448 0.009271189 0.011213120 0.012922263 0.015781843 0.018070019 0.020366681 0.021481424 0.024061622 0.026750563 0.031824820 0.032427669 0.033835476 0.035639001 0.037497770 0.040067473 0.041999363 0.044301164 0.045774110 0.046653216 0.048857932 0.050575043 0.050867148 0.051656335 0.052426117 0.052800376 0.054337694 0.057483346 0.058173247 0.059302002 0.060509688 0.068877045 0.072071050 0.073050969 0.075423139 0.077008779 0.077429462 0.078776391 0.080414229 0.082920261 0.088162172 0.093211300 0.098075872 0.098910083 0.101230461 0.107656193 0.110544459 0.111964081 0.113630680 0.114763185 0.128930233 0.130296959 0.136680056 0.138062252 0.139610552 0.145993474 0.152280689 0.160473119 0.166889189 0.172615557 0.174243211 0.177907426 0.183712961 0.197059785 0.202940332 0.213399379 0.215351385 0.217332731 0.240163110 0.252054683 0.259248341 0.303114113 0.312262919 0.356452787 0.375369760 0.411925158 0.456687708 0.494364085 0.511991834 0.565800988 0.606530546 0.627672974 0.643523279 0.686536994 0.737206376 0.743163517 0.751301333 0.763130634 0.770810435 0.777676349 0.785483110 0.786090552 0.788415887 0.791638188 0.801859059 0.807820951 0.813857918 0.817181740 0.829482113 0.839189386 0.854170717 0.855304709 0.864987553 0.891804806 0.897010962 0.904008803 0.908012158 0.910338885 0.917088364 0.921609952 0.974582843 1.355719433 1.441833374</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="0.06307653" y3="-0.01698257" z3="4.05835985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.47043657" y3="0.96616942" z3="3.75428237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.80950026" y3="-0.78905136" z3="3.7951567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.03334416" y3="-0.01180777" z3="5.158059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.28241867" y3="-0.29789858" z3="3.38969471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.67570792" y3="-1.26274906" z3="3.75391264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.1330681" y3="-0.40706694" z3="2.29885661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.35351402" y3="0.77066697" z3="3.64300959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.29459557" y3="0.42572973" z3="3.18247618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.06458179" y3="1.71372035" z3="3.1367242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61687959" y3="1.05025601" z3="5.1217733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.44273649" y3="1.78180607" z3="5.24771226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.74185295" y3="1.52401843" z3="5.60219793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.04640868" y3="-0.19436296" z3="5.89734819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.89633726" y3="-1.48953229" z3="8.06128107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.70909803" y3="-2.07881773" z3="7.5999965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.20367543" y3="-1.27529785" z3="9.10744354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.62350982" y3="-2.35468189" z3="8.10894373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7831935" y3="-3.22145832" z3="8.78320293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.81008525" y3="-1.755835" z3="8.56087155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.18962003" y3="-2.87201785" z3="6.73761582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.06957142" y3="-2.01290876" z3="6.05090121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.01670929" y3="-3.4712504" z3="6.31132672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.09582103" y3="-3.7040522" z3="6.73546135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.22467349" y3="-4.15650404" z3="5.73374315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.0072538" y3="-4.55032225" z3="7.44080082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35448905" y3="-2.90715374" z3="7.07547579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.46943599" y3="-2.05254666" z3="6.38121912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31714038" y3="-2.49480737" z3="8.10124689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26146608" y3="-3.53299921" z3="6.99868484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.73451839" y3="-1.05342868" z3="5.30667879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.74540098" y3="-0.21167141" z3="7.28156061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.95260077" y3="0.46854858" z3="7.62029038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.187797" y3="1.52451654" z3="9.16008239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.16296824" y3="2.0452916" z3="9.198392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.41111422" y3="2.23986809" z3="9.48273856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.21631217" y3="0.69994428" z3="9.89747243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88283937" y3="1.00113709" z3="7.75669725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.71230203" y3="0.35111053" z3="7.41717494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.82891082" y3="1.85315653" z3="7.05693436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.56101415" y3="0.2345136" z3="7.65203669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.45989336" y3="-0.18323922" z3="6.63310748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.55831916" y3="-0.62304232" z3="8.35054404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36282318" y3="1.14658672" z3="7.94230267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29241709" y3="2.26476617" z3="7.41403428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91661548" y3="0.99013595" z3="8.96006282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0631,-.017,4.0584;.4704,.9662,3.7543;.8095,-.7891,3.7952;-.0333,-.0118,5.1581;-1.2824,-.2979,3.3897;-1.6757,-1.2627,3.7539;-1.1331,-.4071,2.2989;-2.3535,.7707,3.643;-3.2946,.4257,3.1825;-2.0646,1.7137,3.1367;-2.6169,1.0503,5.1218;-3.4427,1.7818,5.2477;-1.7419,1.524,5.6022;-3.0464,-.1944,5.8973;-2.8963,-1.4895,8.0613;-3.7091,-2.0788,7.6;-3.2037,-1.2753,9.1074;-1.6235,-2.3547,8.1089;-1.7832,-3.2215,8.7832;-.8101,-1.7558,8.5609;-1.1896,-2.872,6.7376;-1.0696,-2.0129,6.0509;-2.0167,-3.4713,6.3113;.0958,-3.7041,6.7355;.2247,-4.1565,5.7337;-.0073,-4.5503,7.4408;1.3545,-2.9072,7.0755;1.4694,-2.0525,6.3812;1.3171,-2.4948,8.1012;2.2615,-3.533,6.9987;-3.7345,-1.0534,5.3067;-2.7454,-.2117,7.2816;-1.9526,.4685,7.6203;-7.1878,1.5245,9.1601;-8.163,2.0453,9.1984;-6.4111,2.2399,9.4827;-7.2163,.6999,9.8975;-6.8828,1.0011,7.7567;-7.7123,.3511,7.4172;-6.8289,1.8532,7.0569;-5.561,.2345,7.652;-5.4599,-.1832,6.6331;-5.5583,-.623,8.3505;-4.3628,1.1466,7.9423;-4.2924,2.2648,7.414;-3.9166,.9901,8.9601;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725124948244</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">0.004860611073 0.000805003462 0.035755547675 0.008514209283</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">-0.010075700 -0.001427191 0.000221517 0.000316654 0.000405305 0.000555164 0.000774131 0.001267108 0.001416784 0.001973010 0.002160322 0.002554776 0.002994942 0.003600182 0.004569961 0.005214593 0.005555081 0.006063208 0.007453938 0.007820279 0.009268473 0.011260909 0.012921499 0.015806702 0.018100600 0.020369621 0.021602994 0.024130381 0.026798814 0.031934021 0.032442654 0.033840248 0.035696042 0.038006377 0.040406555 0.042093729 0.044316749 0.046097019 0.046653299 0.048860568 0.050574711 0.050871592 0.051667964 0.052428446 0.052825593 0.054345449 0.057479424 0.058176510 0.059310789 0.060621877 0.068959577 0.072068812 0.073053778 0.075423155 0.077007631 0.077445709 0.079007702 0.080500845 0.082922680 0.088268132 0.093245698 0.098078333 0.099004334 0.101238768 0.107715202 0.110548715 0.111967395 0.113694135 0.114763430 0.129080965 0.130301951 0.136683526 0.138265365 0.139611146 0.146002483 0.152288304 0.160474659 0.166894370 0.172641623 0.174245530 0.177907719 0.183813546 0.197202648 0.202946497 0.213398637 0.215334706 0.217481661 0.240254041 0.252055127 0.259244762 0.303114259 0.312283142 0.356634034 0.375372831 0.411949945 0.456711847 0.494371730 0.512032904 0.565806980 0.608912490 0.627721655 0.644442073 0.686648645 0.737219512 0.743299018 0.751755052 0.763203472 0.770863297 0.777679879 0.785482683 0.786092870 0.788548262 0.791647102 0.802177025 0.807938320 0.813993788 0.817511428 0.829505848 0.839197897 0.854409593 0.855309244 0.865784885 0.891815614 0.897068890 0.904156602 0.908022624 0.910341636 0.917088110 0.921620030 0.974616354 1.355769551 1.441896857</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="0.0667108" y3="-0.01895186" z3="4.06603527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.47530765" y3="0.96390649" z3="3.76211045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.81214083" y3="-0.79170886" z3="3.80507789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.03181525" y3="-0.01381499" z3="5.16420621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27597719" y3="-0.29942921" z3="3.39408691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.67049253" y3="-1.26419728" z3="3.75694336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.1200743" y3="-0.41052616" z3="2.30294057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.3479856" y3="0.76945867" z3="3.6422481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.28689808" y3="0.42387093" z3="3.17794597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.05611095" y3="1.71221505" z3="3.13689096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61730212" y3="1.04918005" z3="5.11978035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.44047555" y3="1.78126504" z3="5.24152219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.74378055" y3="1.52117961" z3="5.60078913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.04822971" y3="-0.19790735" z3="5.8934675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.90219832" y3="-1.49718838" z3="8.05586692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.71446898" y3="-2.08446324" z3="7.59077816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.2149618" y3="-1.28010484" z3="9.10009465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.63186806" y3="-2.36447218" z3="8.1104504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79154588" y3="-3.22684946" z3="8.79238797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.81660437" y3="-1.76034617" z3="8.55693765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.19819306" y3="-2.88740322" z3="6.74037175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.0824018" y3="-2.0313471" z3="6.05475956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.01928932" y3="-3.48956784" z3="6.31556729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.09760388" y3="-3.70508508" z3="6.73964276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.22334488" y3="-4.16721762" z3="5.74149215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.01445831" y3="-4.54615231" z3="7.46337566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35269844" y3="-2.88521387" z3="7.0613219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.45003897" y3="-2.03199812" z3="6.36527472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3168474" y3="-2.47584324" z3="8.08379206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27151239" y3="-3.49724366" z3="6.98104501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.74108948" y3="-1.05253231" z3="5.29984659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.73921549" y3="-0.22330578" z3="7.27390325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.95134502" y3="0.45936542" z3="7.61734717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.18309622" y3="1.52464429" z3="9.16680937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.15601577" y3="2.04851088" z3="9.21177994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.40299232" y3="2.23555289" z3="9.49057679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.21108756" y3="0.69622393" z3="9.89986095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88499428" y3="1.00787811" z3="7.75953723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.71657519" y3="0.36146079" z3="7.41922533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.83087479" y3="1.86326533" z3="7.06380434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.56461532" y3="0.24010248" z3="7.64847824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.46323948" y3="-0.17264994" z3="6.62772515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.56056228" y3="-0.62087614" z3="8.34272908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.37056685" y3="1.15296521" z3="7.94416435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29369428" y3="2.26909306" z3="7.41828959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91399458" y3="0.98671419" z3="8.95660742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0667,-.019,4.066;.4753,.9639,3.7621;.8121,-.7917,3.8051;-.0318,-.0138,5.1642;-1.276,-.2994,3.3941;-1.6705,-1.2642,3.7569;-1.1201,-.4105,2.3029;-2.348,.7695,3.6422;-3.2869,.4239,3.1779;-2.0561,1.7122,3.1369;-2.6173,1.0492,5.1198;-3.4405,1.7813,5.2415;-1.7438,1.5212,5.6008;-3.0482,-.1979,5.8935;-2.9022,-1.4972,8.0559;-3.7145,-2.0845,7.5908;-3.215,-1.2801,9.1001;-1.6319,-2.3645,8.1105;-1.7915,-3.2268,8.7924;-.8166,-1.7603,8.5569;-1.1982,-2.8874,6.7404;-1.0824,-2.0313,6.0548;-2.0193,-3.4896,6.3156;.0976,-3.7051,6.7396;.2233,-4.1672,5.7415;.0145,-4.5462,7.4634;1.3527,-2.8852,7.0613;1.45,-2.032,6.3653;1.3168,-2.4758,8.0838;2.2715,-3.4972,6.981;-3.7411,-1.0525,5.2998;-2.7392,-.2233,7.2739;-1.9513,.4594,7.6173;-7.1831,1.5246,9.1668;-8.156,2.0485,9.2118;-6.403,2.2356,9.4906;-7.2111,.6962,9.8999;-6.885,1.0079,7.7595;-7.7166,.3615,7.4192;-6.8309,1.8633,7.0638;-5.5646,.2401,7.6485;-5.4632,-.1726,6.6277;-5.5606,-.6209,8.3427;-4.3706,1.153,7.9442;-4.2937,2.2691,7.4183;-3.914,.9867,8.9566;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725096923909</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">0.005120787030 0.000885987984 0.030647083449 0.008512744308</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">-0.010784704 -0.001991151 0.000215097 0.000322192 0.000402736 0.000544224 0.000774210 0.001271175 0.001637517 0.002085171 0.002255431 0.002574018 0.002995800 0.003807600 0.004609137 0.005254737 0.005601851 0.006083750 0.007478901 0.007970949 0.009316675 0.011257672 0.012942776 0.015812342 0.018106418 0.020378374 0.021674457 0.024273613 0.026792700 0.031963147 0.032446880 0.033844389 0.035722821 0.038229083 0.040830360 0.042270290 0.044334472 0.046631616 0.046747410 0.048862149 0.050583187 0.050886186 0.051670224 0.052446847 0.052848419 0.054388905 0.057731024 0.058177702 0.059381070 0.060675139 0.068954345 0.072163433 0.073062457 0.075435866 0.077056906 0.077508394 0.079166620 0.080501194 0.082932175 0.088472243 0.093269626 0.098083184 0.099024896 0.101237716 0.107804075 0.110555564 0.111968783 0.113717691 0.114766169 0.129249530 0.130304969 0.136763687 0.138629422 0.139611343 0.146017595 0.152336567 0.160474842 0.166957504 0.172734507 0.174297330 0.177909328 0.183813076 0.197191737 0.202948539 0.213394660 0.215531740 0.217474115 0.240344783 0.252097658 0.259302910 0.303276556 0.312436019 0.356743163 0.375380115 0.412093679 0.456896905 0.494374139 0.512034416 0.565863492 0.611263880 0.627777523 0.645064418 0.686646849 0.737243545 0.743307770 0.752772725 0.763250325 0.770928942 0.777692766 0.785501707 0.786096422 0.788571733 0.791648797 0.802204678 0.808029322 0.814014792 0.817655690 0.829618674 0.839203592 0.854412095 0.855341537 0.866247040 0.891816336 0.897193031 0.904166377 0.908435202 0.910341751 0.917090299 0.921649248 0.974628911 1.355826977 1.441943495</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="0.0713723" y3="-0.02298243" z3="4.07862927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.48148366" y3="0.95876577" z3="3.77323062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.82174285" y3="-0.79760312" z3="3.82779152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.03805544" y3="-0.01220591" z3="5.178491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.26775502" y3="-0.30644409" z3="3.39745036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.66324495" y3="-1.27064666" z3="3.76131215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.10580388" y3="-0.42044045" z3="2.30724607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.34317121" y3="0.76261556" z3="3.63781872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.27957159" y3="0.41578701" z3="3.16863978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.0495349" y3="1.70484674" z3="3.13236499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61966219" y3="1.04377413" z3="5.11406497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.44079848" y3="1.77647677" z3="5.23477529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.74778565" y3="1.51336944" z3="5.5984689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.05564587" y3="-0.20079526" z3="5.88737417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.91139608" y3="-1.50130969" z3="8.04971581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.720556" y3="-2.09010645" z3="7.58134464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.22764438" y3="-1.28728873" z3="9.09337378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.63824654" y3="-2.36540375" z3="8.10753214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79786934" y3="-3.2274469" z3="8.78909818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.82619868" y3="-1.76104062" z3="8.55643762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.19965789" y3="-2.88894972" z3="6.74001536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09770432" y3="-2.03438072" z3="6.04726384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.01574759" y3="-3.50740303" z3="6.32225437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.10344829" y3="-3.6946866" z3="6.73902058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23710907" y3="-4.15366568" z3="5.74391336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.02136518" y3="-4.53395164" z3="7.44929027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34681484" y3="-2.87019221" z3="7.05792712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.43850254" y3="-2.02350494" z3="6.35378022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31073803" y3="-2.44519615" z3="8.07761297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26658944" y3="-3.47729215" z3="6.97958807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.74665858" y3="-1.05558949" z3="5.29413828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.75331482" y3="-0.22342243" z3="7.27143736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.95730863" y3="0.45228729" z3="7.6117698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.17392981" y3="1.52507886" z3="9.17874604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.14536291" y3="2.05171289" z3="9.23067444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.39019263" y3="2.23174299" z3="9.50366822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.20182171" y3="0.6922775" z3="9.90691667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88318196" y3="1.01584212" z3="7.76700708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.71912568" y3="0.37445452" z3="7.42659795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.82964679" y3="1.87547829" z3="7.07637824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.56638551" y3="0.24297791" z3="7.64408266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.47324672" y3="-0.16243608" z3="6.61959599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.56428269" y3="-0.62319194" z3="8.33162289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36224" y3="1.14527191" z3="7.93859472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28378345" y3="2.26506849" z3="7.41573006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91660311" y3="0.98020486" z3="8.95510168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0714,-.023,4.0786;.4815,.9588,3.7732;.8217,-.7976,3.8278;-.0381,-.0122,5.1785;-1.2678,-.3064,3.3975;-1.6632,-1.2706,3.7613;-1.1058,-.4204,2.3072;-2.3432,.7626,3.6378;-3.2796,.4158,3.1686;-2.0495,1.7048,3.1324;-2.6197,1.0438,5.1141;-3.4408,1.7765,5.2348;-1.7478,1.5134,5.5985;-3.0556,-.2008,5.8874;-2.9114,-1.5013,8.0497;-3.7206,-2.0901,7.5813;-3.2276,-1.2873,9.0934;-1.6382,-2.3654,8.1075;-1.7979,-3.2274,8.7891;-.8262,-1.761,8.5564;-1.1997,-2.8889,6.74;-1.0977,-2.0344,6.0473;-2.0157,-3.5074,6.3223;.1034,-3.6947,6.739;.2371,-4.1537,5.7439;.0214,-4.534,7.4493;1.3468,-2.8702,7.0579;1.4385,-2.0235,6.3538;1.3107,-2.4452,8.0776;2.2666,-3.4773,6.9796;-3.7467,-1.0556,5.2941;-2.7533,-.2234,7.2714;-1.9573,.4523,7.6118;-7.1739,1.5251,9.1787;-8.1454,2.0517,9.2307;-6.3902,2.2317,9.5037;-7.2018,.6923,9.9069;-6.8832,1.0158,7.767;-7.7191,.3745,7.4266;-6.8296,1.8755,7.0764;-5.5664,.243,7.6441;-5.4732,-.1624,6.6196;-5.5643,-.6232,8.3316;-4.3622,1.1453,7.9386;-4.2838,2.2651,7.4157;-3.9166,.9802,8.9551;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725063134917</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">0.005440325938 0.001015507181 0.031728195122 0.008514706202</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">-0.011723494 -0.002576140 0.000212885 0.000323763 0.000401546 0.000539021 0.000792325 0.001270671 0.001624381 0.002127095 0.002418387 0.002598503 0.002995766 0.003883756 0.004624816 0.005283993 0.005687244 0.006178496 0.007538819 0.008413570 0.009544852 0.011290172 0.013104770 0.015818674 0.018108109 0.020475361 0.021669953 0.024382883 0.026875443 0.031962055 0.032456919 0.033846199 0.035723704 0.038225199 0.041298936 0.042556887 0.044356847 0.046644906 0.047914861 0.048965225 0.050621453 0.050904801 0.051669985 0.052534123 0.052844226 0.054393748 0.057980141 0.058176137 0.059500837 0.060662443 0.068970702 0.072334194 0.073079388 0.075459412 0.077183024 0.077648607 0.079193986 0.080505404 0.082935450 0.088516994 0.093268754 0.098089107 0.099037060 0.101253894 0.107865077 0.110553483 0.111968907 0.113721331 0.114812999 0.129329295 0.130304665 0.136935785 0.138790252 0.139619845 0.146018846 0.152511914 0.160492275 0.167136230 0.173000632 0.174567912 0.177911514 0.183813840 0.197334135 0.202981836 0.213391249 0.215766184 0.217483965 0.240832458 0.252260743 0.259460540 0.303540450 0.312583622 0.357586517 0.375384200 0.412167592 0.457008991 0.494379677 0.512033718 0.566457755 0.614010552 0.627846188 0.645374918 0.686912016 0.737259029 0.743338003 0.754930294 0.763294983 0.770948775 0.777708014 0.785572812 0.786105489 0.788723990 0.791658160 0.802289745 0.808234159 0.814021754 0.817661171 0.829813616 0.839211138 0.854413815 0.855355394 0.866315704 0.891816300 0.897219109 0.904192934 0.908959400 0.910342029 0.917126548 0.921799177 0.974632787 1.355868408 1.441975352</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="0.07501589" y3="-0.02576897" z3="4.08572751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.48497612" y3="0.95689532" z3="3.78332714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.82491311" y3="-0.79682381" z3="3.83395169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.0349079" y3="-0.01780163" z3="5.18304566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.26114135" y3="-0.310396" z3="3.40108556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.65841119" y3="-1.27459973" z3="3.76294915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.09735627" y3="-0.42267389" z3="2.31257714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.33602178" y3="0.75756274" z3="3.63705945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.27062973" y3="0.4101192" z3="3.16604996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.04120632" y3="1.69928945" z3="3.13138579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62006097" y3="1.04149259" z3="5.11174179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.44967128" y3="1.77360003" z3="5.21919931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.75258184" y3="1.51897441" z3="5.60365902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.05820844" y3="-0.20419162" z3="5.8833192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.91512174" y3="-1.50936231" z3="8.04216127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.72341355" y3="-2.09634945" z3="7.5696372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.2360113" y3="-1.29463782" z3="9.08462357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.64303952" y3="-2.37356563" z3="8.10518267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80371764" y3="-3.23542165" z3="8.78599607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.83327249" y3="-1.76769845" z3="8.55610036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.20154614" y3="-2.89828782" z3="6.73869849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.10489069" y3="-2.04586994" z3="6.04339277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.01303876" y3="-3.52173787" z3="6.32310059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.10607396" y3="-3.6940294" z3="6.74230024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23382133" y3="-4.17270012" z3="5.74935561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.04068751" y3="-4.52514818" z3="7.48101847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.3462097" y3="-2.84977512" z3="7.04808114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.43151917" y3="-2.01012992" z3="6.33556646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3036633" y3="-2.41714979" z3="8.06233131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26866037" y3="-3.45347413" z3="6.98013129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.75796083" y3="-1.0524264" z3="5.28778544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.74635272" y3="-0.23516074" z3="7.26250321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.95524081" y3="0.44322472" z3="7.60695648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.1701916" y3="1.52351709" z3="9.18834633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.13955259" y3="2.05262313" z3="9.24787745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.38351701" y3="2.22517725" z3="9.51663252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.19773922" y3="0.68502184" z3="9.90994277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88587044" y3="1.02478379" z3="7.77164859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.72374389" y3="0.38781658" z3="7.42908864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.83265367" y3="1.88956529" z3="7.08745707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.57052071" y3="0.25139743" z3="7.63963644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.47721559" y3="-0.146227" z3="6.61212294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.56664045" y3="-0.62023635" z3="8.32039895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.37049386" y3="1.15345233" z3="7.94133678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28416388" y3="2.2714629" z3="7.42193241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91340304" y3="0.97612387" z3="8.95146634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.075,-.0258,4.0857;.485,.9569,3.7833;.8249,-.7968,3.834;-.0349,-.0178,5.183;-1.2611,-.3104,3.4011;-1.6584,-1.2746,3.7629;-1.0974,-.4227,2.3126;-2.336,.7576,3.6371;-3.2706,.4101,3.166;-2.0412,1.6993,3.1314;-2.6201,1.0415,5.1117;-3.4497,1.7736,5.2192;-1.7526,1.519,5.6037;-3.0582,-.2042,5.8833;-2.9151,-1.5094,8.0422;-3.7234,-2.0963,7.5696;-3.236,-1.2946,9.0846;-1.643,-2.3736,8.1052;-1.8037,-3.2354,8.786;-.8333,-1.7677,8.5561;-1.2015,-2.8983,6.7387;-1.1049,-2.0459,6.0434;-2.013,-3.5217,6.3231;.1061,-3.694,6.7423;.2338,-4.1727,5.7494;.0407,-4.5251,7.481;1.3462,-2.8498,7.0481;1.4315,-2.0101,6.3356;1.3037,-2.4171,8.0623;2.2687,-3.4535,6.9801;-3.758,-1.0524,5.2878;-2.7464,-.2352,7.2625;-1.9552,.4432,7.607;-7.1702,1.5235,9.1883;-8.1396,2.0526,9.2479;-6.3835,2.2252,9.5166;-7.1977,.685,9.9099;-6.8859,1.0248,7.7716;-7.7237,.3878,7.4291;-6.8327,1.8896,7.0875;-5.5705,.2514,7.6396;-5.4772,-.1462,6.6121;-5.5666,-.6202,8.3204;-4.3705,1.1535,7.9413;-4.2842,2.2715,7.4219;-3.9134,.9761,8.9515;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725042769454</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">0.004620358538 0.001058198023 0.034314470567 0.008514186544</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">-0.013203688 -0.002244845 0.000240219 0.000329156 0.000410974 0.000540622 0.000786437 0.001271158 0.001694152 0.002133953 0.002419336 0.002678763 0.003003123 0.003891121 0.004626942 0.005283772 0.005684789 0.006173082 0.007560180 0.008530842 0.009703868 0.011372012 0.013171164 0.015903165 0.018201256 0.020688704 0.021705739 0.024395021 0.027057699 0.031988265 0.032646760 0.033846640 0.035723713 0.038228173 0.041542362 0.042712127 0.044394838 0.046644706 0.048561882 0.049990557 0.050735458 0.050978991 0.051675349 0.052700143 0.052905970 0.054395756 0.058030400 0.058178122 0.059534684 0.060710962 0.068992369 0.072443779 0.073080453 0.075465107 0.077257997 0.077711517 0.079233533 0.080602957 0.082938024 0.088557192 0.093289106 0.098095616 0.099173332 0.101288605 0.107863323 0.110562777 0.111971587 0.113730323 0.114847820 0.129332103 0.130305415 0.137143687 0.138777764 0.139637222 0.146087630 0.152799389 0.160546593 0.167316129 0.173293533 0.175087780 0.177913497 0.183820236 0.197720655 0.203022896 0.213389561 0.215752366 0.217570013 0.241418020 0.252377228 0.259496884 0.303746252 0.312600574 0.358939290 0.375385748 0.412164890 0.457009292 0.494383016 0.512043630 0.567901144 0.615852096 0.627910874 0.645392009 0.687612440 0.737279073 0.743410471 0.756876235 0.763325063 0.771076872 0.777716838 0.785611721 0.786110540 0.789122764 0.791661306 0.802796844 0.808719286 0.814165822 0.817710695 0.829890389 0.839214104 0.854438430 0.855401059 0.866421107 0.891828992 0.897220489 0.904275275 0.909308881 0.910342783 0.917164925 0.922035096 0.974654310 1.355953527 1.441976836</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="0.07689561" y3="-0.02959822" z3="4.09131703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.48626476" y3="0.95445106" z3="3.79262481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.82815097" y3="-0.79921594" z3="3.83883756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.03457282" y3="-0.02578048" z3="5.18826154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25785119" y3="-0.31414208" z3="3.40406759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.65526974" y3="-1.27824657" z3="3.76598329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.08773542" y3="-0.42984266" z3="2.31462728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.33530751" y3="0.75474363" z3="3.63458867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.268217" y3="0.4056873" z3="3.16016094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.03825893" y3="1.69560831" z3="3.12867541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62132376" y3="1.03831093" z3="5.10755417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4393969" y3="1.77170219" z3="5.22305171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.75188967" y3="1.50560773" z3="5.59520023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.06350002" y3="-0.20601726" z3="5.87794883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.92621482" y3="-1.5131627" z3="8.03657769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.73144207" y3="-2.10098054" z3="7.56009912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.2509026" y3="-1.30158515" z3="9.078226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.65302587" y3="-2.37639644" z3="8.10375559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81529317" y3="-3.23662983" z3="8.7872959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.84391118" y3="-1.76899838" z3="8.55522671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.20605758" y3="-2.90574244" z3="6.74072164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.11588322" y3="-2.05626902" z3="6.04097616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.01108708" y3="-3.54023291" z3="6.32761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.11103826" y3="-3.68959891" z3="6.74913062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24753113" y3="-4.16305068" z3="5.76079172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.04877502" y3="-4.51794275" z3="7.4784747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34301614" y3="-2.83180863" z3="7.0463785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.41134875" y3="-1.99404488" z3="6.32544107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30240026" y3="-2.3950921" z3="8.05827172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27948275" y3="-3.41915966" z3="6.975451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.75639722" y3="-1.05639825" z3="5.28194037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.7622891" y3="-0.23362535" z3="7.26216435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.96219328" y3="0.43668415" z3="7.60379487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.16199255" y3="1.52154446" z3="9.1983529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.12972741" y3="2.05332423" z3="9.26425065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.37245373" y3="2.21732327" z3="9.53250791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.19186652" y3="0.67604104" z3="9.91170346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88137276" y3="1.03538579" z3="7.77646769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.72370043" y3="0.40642614" z3="7.42892052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.82471718" y3="1.90666471" z3="7.1007952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.57111162" y3="0.2546691" z3="7.63352859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.48690586" y3="-0.13517424" z3="6.60215399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.57176329" y3="-0.62258983" z3="8.30702244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.35863126" y3="1.14354039" z3="7.93521894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27008861" y3="2.2663936" z3="7.42027216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91652111" y3="0.9676741" z3="8.95146697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0769,-.0296,4.0913;.4863,.9545,3.7926;.8282,-.7992,3.8388;-.0346,-.0258,5.1883;-1.2579,-.3141,3.4041;-1.6553,-1.2782,3.766;-1.0877,-.4298,2.3146;-2.3353,.7547,3.6346;-3.2682,.4057,3.1602;-2.0383,1.6956,3.1287;-2.6213,1.0383,5.1076;-3.4394,1.7717,5.2231;-1.7519,1.5056,5.5952;-3.0635,-.206,5.8779;-2.9262,-1.5132,8.0366;-3.7314,-2.101,7.5601;-3.2509,-1.3016,9.0782;-1.653,-2.3764,8.1038;-1.8153,-3.2366,8.7873;-.8439,-1.769,8.5552;-1.2061,-2.9057,6.7407;-1.1159,-2.0563,6.041;-2.0111,-3.5402,6.3276;.111,-3.6896,6.7491;.2475,-4.1631,5.7608;.0488,-4.5179,7.4785;1.343,-2.8318,7.0464;1.4113,-1.994,6.3254;1.3024,-2.3951,8.0583;2.2795,-3.4192,6.9755;-3.7564,-1.0564,5.2819;-2.7623,-.2336,7.2622;-1.9622,.4367,7.6038;-7.162,1.5215,9.1984;-8.1297,2.0533,9.2643;-6.3725,2.2173,9.5325;-7.1919,.676,9.9117;-6.8814,1.0354,7.7765;-7.7237,.4064,7.4289;-6.8247,1.9067,7.1008;-5.5711,.2547,7.6335;-5.4869,-.1352,6.6022;-5.5718,-.6226,8.307;-4.3586,1.1435,7.9352;-4.2701,2.2664,7.4203;-3.9165,.9677,8.9515;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725024000006</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">0.003784070694 0.000970222648 0.028440264774 0.008516646993</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">-0.014452498 -0.002139465 0.000213016 0.000334855 0.000408055 0.000534003 0.000791639 0.001270417 0.001824030 0.002136160 0.002452835 0.002721441 0.003093002 0.003921089 0.004656415 0.005347519 0.005691613 0.006195042 0.007558306 0.008523128 0.009726226 0.011405743 0.013169642 0.015979455 0.018481183 0.020976642 0.021785208 0.024395285 0.027215500 0.031985401 0.033189355 0.033850477 0.035725917 0.038230050 0.041619902 0.042706736 0.044464199 0.046646776 0.048601041 0.050499005 0.050862293 0.051517294 0.051682345 0.052729771 0.053278116 0.054486864 0.058020033 0.058183282 0.059530607 0.060832588 0.068994294 0.072439474 0.073080720 0.075465177 0.077248725 0.077705103 0.079328356 0.080767219 0.082938594 0.088705244 0.093309166 0.098094222 0.099299552 0.101294004 0.107879999 0.110571256 0.111973173 0.113766964 0.114844582 0.129338305 0.130311672 0.137272142 0.139019424 0.139667587 0.146221437 0.153135370 0.160619246 0.167337040 0.173545763 0.175383950 0.177915505 0.183828092 0.197838904 0.203058828 0.213387676 0.216153164 0.217617400 0.241506624 0.252400972 0.259558739 0.303773549 0.312677043 0.359344192 0.375400035 0.412209223 0.457437901 0.494383796 0.512335901 0.569329585 0.616334345 0.627996199 0.645393244 0.688410516 0.737323925 0.743418014 0.757454732 0.763335198 0.771575271 0.777717071 0.785611209 0.786111539 0.789170910 0.791912553 0.803350992 0.809621762 0.814423665 0.817788924 0.830024735 0.839216276 0.854437331 0.855416352 0.867127950 0.891842327 0.897383871 0.904342728 0.909303808 0.910343623 0.917165102 0.922162695 0.974715452 1.356159632 1.441982094</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="0.07791672" y3="-0.03537055" z3="4.09466456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.48809804" y3="0.94801859" z3="3.79466841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.8342162" y3="-0.80795215" z3="3.85139819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.04425605" y3="-0.02591873" z3="5.1945614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25432564" y3="-0.32053273" z3="3.40108627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.65380725" y3="-1.28404428" z3="3.76278989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.0848457" y3="-0.43452249" z3="2.31361387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.32978263" y3="0.74808201" z3="3.63059349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.26224977" y3="0.40036255" z3="3.1559393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.03217824" y3="1.6890593" z3="3.12531701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62147921" y3="1.0339642" z3="5.10371328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4501276" y3="1.76836724" z3="5.2048914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.75614821" y3="1.51041795" z3="5.60049797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.06646967" y3="-0.21085478" z3="5.87333583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.93231614" y3="-1.52203461" z3="8.02943377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.73570866" y3="-2.10803219" z3="7.54748542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.2642225" y3="-1.30914768" z3="9.06875667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.66013538" y3="-2.38517021" z3="8.10451867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82485657" y3="-3.24621166" z3="8.78580746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.85504791" y3="-1.77707482" z3="8.5611307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.20559799" y3="-2.90863462" z3="6.74234909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.12249119" y3="-2.0576998" z3="6.04459524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.00448794" y3="-3.54874381" z3="6.32813678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.11799797" y3="-3.67987677" z3="6.75091927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.2553879" y3="-4.1626052" z3="5.76442195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.06645279" y3="-4.50448507" z3="7.49122064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34301706" y3="-2.81513328" z3="7.043465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.41645901" y3="-1.98545698" z3="6.32233483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.2978288" y3="-2.36665183" z3="8.05265628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27440233" y3="-3.40364304" z3="6.97904632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.76915049" y3="-1.05453676" z3="5.27500227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.7559462" y3="-0.24632544" z3="7.25343477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.96004889" y3="0.42562837" z3="7.59926012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.15612204" y3="1.51645283" z3="9.20970975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.12023029" y3="2.05338514" z3="9.28494569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.36175133" y3="2.20282205" z3="9.55203229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.18918639" y3="0.66162388" z3="9.91181979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88141767" y3="1.04743171" z3="7.78067557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.72697257" y3="0.42698671" z3="7.42654068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.82126983" y3="1.92700233" z3="7.11593937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.5741699" y3="0.26412289" z3="7.62708686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.48987139" y3="-0.11595152" z3="6.59230763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.574839" y3="-0.61971045" z3="8.29193619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36468955" y3="1.15030914" z3="7.93765504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.26642722" y3="2.27183006" z3="7.42769446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91311863" y3="0.96091073" z3="8.94849885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0779,-.0354,4.0947;.4881,.948,3.7947;.8342,-.808,3.8514;-.0443,-.0259,5.1946;-1.2543,-.3205,3.4011;-1.6538,-1.284,3.7628;-1.0848,-.4345,2.3136;-2.3298,.7481,3.6306;-3.2622,.4004,3.1559;-2.0322,1.6891,3.1253;-2.6215,1.034,5.1037;-3.4501,1.7684,5.2049;-1.7561,1.5104,5.6005;-3.0665,-.2109,5.8733;-2.9323,-1.522,8.0294;-3.7357,-2.108,7.5475;-3.2642,-1.3091,9.0688;-1.6601,-2.3852,8.1045;-1.8249,-3.2462,8.7858;-.855,-1.7771,8.5611;-1.2056,-2.9086,6.7423;-1.1225,-2.0577,6.0446;-2.0045,-3.5487,6.3281;.118,-3.6799,6.7509;.2554,-4.1626,5.7644;.0665,-4.5045,7.4912;1.343,-2.8151,7.0435;1.4165,-1.9855,6.3223;1.2978,-2.3667,8.0527;2.2744,-3.4036,6.979;-3.7692,-1.0545,5.275;-2.7559,-.2463,7.2534;-1.96,.4256,7.5993;-7.1561,1.5165,9.2097;-8.1202,2.0534,9.2849;-6.3618,2.2028,9.552;-7.1892,.6616,9.9118;-6.8814,1.0474,7.7807;-7.727,.427,7.4265;-6.8213,1.927,7.1159;-5.5742,.2641,7.6271;-5.4899,-.116,6.5923;-5.5748,-.6197,8.2919;-4.3647,1.1503,7.9377;-4.2664,2.2718,7.4277;-3.9131,.9609,8.9485;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724995081767</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">0.004038727766 0.001032738920 0.026066335345 0.008512735325</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">-0.015231708 -0.002480071 0.000214888 0.000335182 0.000403859 0.000527714 0.000778717 0.001274153 0.001818630 0.002145427 0.002584650 0.002719862 0.003103292 0.003975335 0.004685386 0.005392257 0.005693835 0.006253142 0.007567654 0.008636000 0.009731065 0.011407052 0.013305564 0.016005022 0.018729905 0.021260884 0.021857856 0.024403232 0.027274228 0.032007985 0.033822987 0.034218057 0.035754143 0.038297055 0.041627880 0.042748699 0.044606503 0.046653462 0.048602249 0.050591480 0.050907863 0.051678407 0.051903588 0.052727914 0.053510826 0.054598184 0.058012122 0.058184257 0.059527943 0.060941107 0.069085489 0.072441450 0.073104734 0.075474759 0.077324832 0.077809517 0.079380589 0.080829374 0.082945407 0.088730885 0.093306727 0.098127514 0.099332940 0.101293895 0.107932718 0.110577680 0.111974222 0.113873050 0.114900223 0.129342610 0.130313175 0.137359226 0.139223547 0.139710995 0.146262231 0.153352480 0.160697850 0.167341569 0.173795256 0.175499321 0.177916139 0.183830168 0.197841429 0.203056321 0.213382607 0.217267972 0.217678697 0.241517607 0.252406025 0.259896968 0.303773107 0.312915638 0.359357842 0.375413780 0.412208344 0.458223755 0.494389442 0.513146966 0.570393795 0.616409445 0.628039175 0.645396986 0.689044457 0.737378987 0.743426670 0.757486670 0.763336609 0.772282213 0.777717331 0.785641409 0.786121583 0.789330863 0.792422351 0.803703639 0.810746314 0.814703687 0.817796375 0.831072878 0.839223737 0.854549313 0.855415716 0.867581802 0.891873802 0.897605256 0.904342105 0.909485616 0.910347564 0.917211455 0.922178209 0.974831981 1.356331751 1.441998948</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="0.07711265" y3="-0.04026431" z3="4.0947056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.48696196" y3="0.94378663" z3="3.7956329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.82518882" y3="-0.80918872" z3="3.84000672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.03199759" y3="-0.03787712" z3="5.18931222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25553009" y3="-0.32329458" z3="3.40409791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.6561801" y3="-1.28662014" z3="3.76463612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.08161309" y3="-0.43981146" z3="2.31507874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.33158878" y3="0.74838871" z3="3.6290847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.26361931" y3="0.40219235" z3="3.15038783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.02914889" y3="1.68811432" z3="3.12376593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62377293" y3="1.03254009" z3="5.10117662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4420281" y3="1.76780655" z3="5.21089333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.75577296" y3="1.49886168" z3="5.59391279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07242986" y3="-0.21191449" z3="5.86826465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.93955452" y3="-1.52680845" z3="8.02257299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.7393502" y3="-2.11414432" z3="7.53623205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.27581776" y3="-1.31745712" z3="9.06124625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.6652845" y3="-2.38700324" z3="8.10204343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.8321041" y3="-3.24915621" z3="8.78154407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86321709" y3="-1.77877737" z3="8.56383117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.20319812" y3="-2.91221027" z3="6.7421611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.12376636" y3="-2.06276178" z3="6.03954228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.99722502" y3="-3.56100096" z3="6.32792799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.12323703" y3="-3.67740815" z3="6.76053281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.26493376" y3="-4.16784904" z3="5.77752758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.07358508" y3="-4.49570417" z3="7.50708276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34210074" y3="-2.7980684" z3="7.04939646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.4057845" y3="-1.97381003" z3="6.31056055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.28749182" y3="-2.3405855" z3="8.05194385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28064551" y3="-3.3804755" z3="6.99795316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.77306322" y3="-1.05481129" z3="5.26952502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.76663963" y3="-0.24742031" z3="7.25080601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.96353557" y3="0.41812433" z3="7.59451614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.15055881" y3="1.50948407" z3="9.2195268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.11089238" y3="2.05220068" z3="9.30149755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.35163309" y3="2.18500264" z3="9.57319992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.19097091" y3="0.64436469" z3="9.90877209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87737352" y3="1.05949352" z3="7.78414898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.72659539" y3="0.44873671" z3="7.42102219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81222962" y3="1.94809999" z3="7.13162077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.57464487" y3="0.27048586" z3="7.61961199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.496263" y3="-0.09936164" z3="6.58054355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.57942748" y3="-0.62037255" z3="8.27511275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.35584992" y3="1.14464242" z3="7.93485822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.25308987" y3="2.27060687" z3="7.43130652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91504405" y3="0.95168125" z3="8.94876516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0771,-.0403,4.0947;.487,.9438,3.7956;.8252,-.8092,3.84;-.032,-.0379,5.1893;-1.2555,-.3233,3.4041;-1.6562,-1.2866,3.7646;-1.0816,-.4398,2.3151;-2.3316,.7484,3.6291;-3.2636,.4022,3.1504;-2.0291,1.6881,3.1238;-2.6238,1.0325,5.1012;-3.442,1.7678,5.2109;-1.7558,1.4989,5.5939;-3.0724,-.2119,5.8683;-2.9396,-1.5268,8.0226;-3.7394,-2.1141,7.5362;-3.2758,-1.3175,9.0612;-1.6653,-2.387,8.102;-1.8321,-3.2492,8.7815;-.8632,-1.7788,8.5638;-1.2032,-2.9122,6.7422;-1.1238,-2.0628,6.0395;-1.9972,-3.561,6.3279;.1232,-3.6774,6.7605;.2649,-4.1678,5.7775;.0736,-4.4957,7.5071;1.3421,-2.7981,7.0494;1.4058,-1.9738,6.3106;1.2875,-2.3406,8.0519;2.2806,-3.3805,6.998;-3.7731,-1.0548,5.2695;-2.7666,-.2474,7.2508;-1.9635,.4181,7.5945;-7.1506,1.5095,9.2195;-8.1109,2.0522,9.3015;-6.3516,2.185,9.5732;-7.191,.6444,9.9088;-6.8774,1.0595,7.7841;-7.7266,.4487,7.421;-6.8122,1.9481,7.1316;-5.5746,.2705,7.6196;-5.4963,-.0994,6.5805;-5.5794,-.6204,8.2751;-4.3558,1.1446,7.9349;-4.2531,2.2706,7.4313;-3.915,.9517,8.9488;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724967858775</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">0.005568923193 0.001062281437 0.023401425079 0.008509004316</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">-0.015825864 -0.002446998 0.000226908 0.000333448 0.000401165 0.000523259 0.000771113 0.001279977 0.001832795 0.002154003 0.002608388 0.002909662 0.003103992 0.003981501 0.004716351 0.005392217 0.005706826 0.006270813 0.007565327 0.008683902 0.009744843 0.011415039 0.013415745 0.016017894 0.018747915 0.021393395 0.021857421 0.024458808 0.027283406 0.032025545 0.033840363 0.035330642 0.035906240 0.038422661 0.041627590 0.042811036 0.044838459 0.046665456 0.048603427 0.050636965 0.050964408 0.051715508 0.052089965 0.052739722 0.053566273 0.054598309 0.058037424 0.058216621 0.059563080 0.061062375 0.069231175 0.072457642 0.073122457 0.075477443 0.077392690 0.078014094 0.079370493 0.080833097 0.082946493 0.088807786 0.093374232 0.098270241 0.099345371 0.101299431 0.107990741 0.110576158 0.111974862 0.113967281 0.115112637 0.129344036 0.130319851 0.137442968 0.139217027 0.139723088 0.146257843 0.153437353 0.160770347 0.167390781 0.174008152 0.175508473 0.177916458 0.183838530 0.197974127 0.203056326 0.213379539 0.217613563 0.218946273 0.241703916 0.252397841 0.260276965 0.303776223 0.313249527 0.359412194 0.375413394 0.412238378 0.458827375 0.494434279 0.514654894 0.571052251 0.616411930 0.628057803 0.645398409 0.689519940 0.737400214 0.743448036 0.757487404 0.763345966 0.772470521 0.777720105 0.785771938 0.786194132 0.789626220 0.792949734 0.803989485 0.811578349 0.814852035 0.817820515 0.833365507 0.839224203 0.855164425 0.855418478 0.867600010 0.891875555 0.897665275 0.904394398 0.909938514 0.910347128 0.917368490 0.922197033 0.974850028 1.356430353 1.442003975</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="0.0747366" y3="-0.04737606" z3="4.08323224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.48674384" y3="0.93666948" z3="3.78899056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.82950154" y3="-0.81937318" z3="3.83371726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.04546712" y3="-0.04377483" z3="5.18403168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.26018669" y3="-0.32706398" z3="3.39304879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.6622743" y3="-1.28921687" z3="3.75567638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.09438512" y3="-0.44120064" z3="2.30600985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.33062101" y3="0.74556668" z3="3.62516967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.26458577" y3="0.40231369" z3="3.15060059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.02950377" y3="1.68621271" z3="3.12174578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62019913" y3="1.02953195" z3="5.09838913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.44237301" y3="1.7684619" z3="5.20250054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.75194185" y3="1.4978979" z3="5.59497989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07235578" y3="-0.21471488" z3="5.86460092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.94387813" y3="-1.53330335" z3="8.01586802">
                           <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="a17" x3="-3.2858594" y3="-1.3238534" z3="9.05273903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.67183832" y3="-2.39563634" z3="8.10215749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.84324802" y3="-3.25861299" z3="8.77908778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87227923" y3="-1.78820706" z3="8.56949919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.20108494" y3="-2.91720855" z3="6.74458395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.11967821" y3="-2.06697412" z3="6.04615305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.13126192" y3="-3.67379929" z3="6.76828617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.28244076" y3="-4.16032186" z3="5.78818506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.08409195" y3="-4.49210119" z3="7.51218599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34266252" y3="-2.78731404" z3="7.06003304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.40466004" y3="-1.96114213" z3="6.332462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.2836401" y3="-2.33388984" z3="8.06339378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.29094829" y3="-3.35707407" z3="7.00826903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.77889088" y3="-1.05287373" z3="5.26411731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.76185944" y3="-0.25562705" z3="7.24436795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.96091317" y3="0.41023715" z3="7.59074985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.14895694" y3="1.50184211" z3="9.22983452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.10568538" y3="2.04979547" z3="9.31848489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.34640029" y3="2.16642548" z3="9.59602867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.19641344" y3="0.62638094" z3="9.90559415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87638841" y3="1.0721859" z3="7.78794444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.72723876" y3="0.46976154" z3="7.41549955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.80757677" y3="1.96984997" z3="7.14820535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.57595469" y3="0.28174891" z3="7.6130105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.49862565" y3="-0.07687636" z3="6.57003297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.58145058" y3="-0.6163283" z3="8.25850945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.35754718" y3="1.15096146" z3="7.93661582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.24589178" y3="2.27675949" z3="7.43828557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91210619" y3="0.94672633" z3="8.94672301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0747,-.0474,4.0832;.4867,.9367,3.789;.8295,-.8194,3.8337;-.0455,-.0438,5.184;-1.2602,-.3271,3.393;-1.6623,-1.2892,3.7557;-1.0944,-.4412,2.306;-2.3306,.7456,3.6252;-3.2646,.4023,3.1506;-2.0295,1.6862,3.1217;-2.6202,1.0295,5.0984;-3.4424,1.7685,5.2025;-1.7519,1.4979,5.595;-3.0724,-.2147,5.8646;-2.9439,-1.5333,8.0159;-3.7421,-2.1184,7.5242;-3.2859,-1.3239,9.0527;-1.6718,-2.3956,8.1022;-1.8432,-3.2586,8.7791;-.8723,-1.7882,8.5695;-1.2011,-2.9172,6.7446;-1.1197,-2.067,6.0462;-1.9889,-3.5666,6.3241;.1313,-3.6738,6.7683;.2824,-4.1603,5.7882;.0841,-4.4921,7.5122;1.3427,-2.7873,7.06;1.4047,-1.9611,6.3325;1.2836,-2.3339,8.0634;2.2909,-3.3571,7.0083;-3.7789,-1.0529,5.2641;-2.7619,-.2556,7.2444;-1.9609,.4102,7.5907;-7.149,1.5018,9.2298;-8.1057,2.0498,9.3185;-6.3464,2.1664,9.596;-7.1964,.6264,9.9056;-6.8764,1.0722,7.7879;-7.7272,.4698,7.4155;-6.8076,1.9698,7.1482;-5.576,.2817,7.613;-5.4986,-.0769,6.57;-5.5815,-.6163,8.2585;-4.3575,1.151,7.9366;-4.2459,2.2768,7.4383;-3.9121,.9467,8.9467;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724954828787</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">0.004724434771 0.000972244374 0.032812745432 0.008515258584</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">-0.016273994 -0.002180978 0.000148006 0.000339645 0.000399160 0.000521941 0.000760310 0.001278167 0.001857704 0.002163574 0.002609167 0.003083963 0.003404955 0.003998012 0.004723146 0.005392709 0.005710146 0.006272385 0.007566820 0.008681756 0.009745251 0.011442812 0.013415896 0.016043747 0.018767527 0.021408527 0.021862890 0.024555196 0.027283715 0.032024641 0.033843569 0.035653482 0.036618890 0.038477503 0.041627148 0.042801401 0.044990573 0.046676976 0.048604229 0.050664819 0.051004922 0.051856562 0.052198013 0.052761013 0.053558911 0.054616791 0.058117294 0.058333517 0.059615274 0.061216083 0.069270018 0.072462013 0.073135422 0.075482830 0.077441190 0.078141946 0.079380682 0.080835086 0.082957170 0.089023269 0.093481028 0.098453674 0.099375612 0.101298520 0.108038793 0.110599819 0.111979648 0.114027541 0.115341306 0.129368713 0.130321858 0.137529739 0.139343641 0.139728122 0.146386669 0.153438005 0.160785719 0.167486097 0.174100029 0.175511507 0.177916328 0.183846262 0.198179393 0.203092426 0.213378935 0.217629018 0.219918648 0.241854019 0.252515853 0.260483697 0.303799024 0.313441812 0.359428329 0.375415812 0.412421116 0.458975583 0.494465872 0.516301962 0.571438474 0.616542746 0.628057565 0.645399300 0.689742066 0.737403894 0.743458406 0.757487796 0.763416015 0.772483876 0.777720072 0.785957621 0.786383813 0.789671004 0.793277910 0.804454229 0.811832774 0.814865484 0.817979371 0.835441880 0.839284247 0.855416343 0.856112131 0.868220518 0.891879707 0.897767857 0.904654890 0.910114348 0.910379425 0.917395932 0.922404222 0.974860154 1.356432471 1.442017683</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="0.06908475" y3="-0.05199589" z3="4.0689801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.4824413" y3="0.9306975" z3="3.76974849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.81317046" y3="-0.82546999" z3="3.8086937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.0346749" y3="-0.0521178" z3="5.16531326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27012349" y3="-0.32446647" z3="3.38526556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.67468077" y3="-1.28648641" z3="3.74501301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.10276691" y3="-0.43804961" z3="2.29390942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.33774759" y3="0.75205218" z3="3.62271786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.27486438" y3="0.41363942" z3="3.1490495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.03323974" y3="1.69274318" z3="3.12045056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61922609" y3="1.03102928" z3="5.09806764">
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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="-3.07245936" y3="-0.21438872" z3="5.86189192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.9484429" y3="-1.53670282" z3="8.01153081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.74424282" y3="-2.12136645" z3="7.5154564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.29535816" y3="-1.32909669" z3="9.04717388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.67601423" y3="-2.39802728" z3="8.10322762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.85065785" y3="-3.26279073" z3="8.77788392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87987901" y3="-1.7907904" z3="8.57689206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.19565341" y3="-2.91543815" z3="6.7472227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.1149124" y3="-2.06212391" z3="6.0492732">
                           <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="0.13882989" y3="-3.66863874" z3="6.77789861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.29561371" y3="-4.15666285" z3="5.79648191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.09041333" y3="-4.48939094" z3="7.52392032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34816999" y3="-2.78424822" z3="7.08088084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.42240292" y3="-1.96334791" z3="6.3445896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27950991" y3="-2.32162532" z3="8.08288032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28481586" y3="-3.36444636" z3="7.04108178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.77840298" y3="-1.0514646" z3="5.2600887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.76440995" y3="-0.25722738" z3="7.24305854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.96093651" y3="0.40523786" z3="7.59089928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.14785696" y3="1.4928486" z3="9.23532114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.10286134" y3="2.04316466" z3="9.32786897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.34401479" y3="2.14979959" z3="9.61217816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.20083469" y3="0.60961427" z3="9.90032464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87282182" y3="1.07948981" z3="7.78916124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.72504752" y3="0.48448072" z3="7.40774801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.79947676" y3="1.98430639" z3="7.16014756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.57468245" y3="0.28656751" z3="7.60760545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.49918257" y3="-0.0649118" z3="6.56209442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.58259315" y3="-0.61615592" z3="8.24646038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.35247522" y3="1.14938843" z3="7.93605278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.23682422" y3="2.27708227" z3="7.44199064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91178514" y3="0.94127686" z3="8.94731831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0691,-.052,4.069;.4824,.9307,3.7697;.8132,-.8255,3.8087;-.0347,-.0521,5.1653;-1.2701,-.3245,3.3853;-1.6747,-1.2865,3.745;-1.1028,-.438,2.2939;-2.3377,.7521,3.6227;-3.2749,.4136,3.149;-2.0332,1.6927,3.1205;-2.6192,1.031,5.0981;-3.4334,1.772,5.2129;-1.7458,1.4912,5.5896;-3.0725,-.2144,5.8619;-2.9484,-1.5367,8.0115;-3.7442,-2.1214,7.5155;-3.2954,-1.3291,9.0472;-1.676,-2.398,8.1032;-1.8507,-3.2628,8.7779;-.8799,-1.7908,8.5769;-1.1957,-2.9154,6.7472;-1.1149,-2.0621,6.0493;-1.98,-3.5687,6.3215;.1388,-3.6686,6.7779;.2956,-4.1567,5.7965;.0904,-4.4894,7.5239;1.3482,-2.7842,7.0809;1.4224,-1.9633,6.3446;1.2795,-2.3216,8.0829;2.2848,-3.3644,7.0411;-3.7784,-1.0515,5.2601;-2.7644,-.2572,7.2431;-1.9609,.4052,7.5909;-7.1479,1.4928,9.2353;-8.1029,2.0432,9.3279;-6.344,2.1498,9.6122;-7.2008,.6096,9.9003;-6.8728,1.0795,7.7892;-7.725,.4845,7.4077;-6.7995,1.9843,7.1601;-5.5747,.2866,7.6076;-5.4992,-.0649,6.5621;-5.5826,-.6162,8.2465;-4.3525,1.1494,7.9361;-4.2368,2.2771,7.442;-3.9118,.9413,8.9473;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724952082280</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">0.004101179000 0.000870418768 0.031249596641 0.008513120565</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">-0.016390998 -0.002091181 0.000125633 0.000336742 0.000399665 0.000523694 0.000769169 0.001278162 0.001857772 0.002166971 0.002613454 0.003091492 0.003662448 0.003995184 0.004722737 0.005392729 0.005716892 0.006279745 0.007568618 0.008747880 0.009880455 0.011497663 0.013428041 0.016101470 0.018904815 0.021409353 0.021904130 0.024642688 0.027286684 0.032033289 0.033845669 0.035711992 0.037306157 0.038469552 0.041627405 0.042881499 0.045018520 0.046687248 0.048604152 0.050681479 0.051013845 0.052139106 0.052323892 0.052793731 0.053640754 0.054754113 0.058145724 0.058437391 0.059674241 0.061396563 0.069284951 0.072485599 0.073134295 0.075481543 0.077481928 0.078138340 0.079454001 0.080836699 0.082958396 0.089240819 0.093559556 0.098510550 0.099441630 0.101315958 0.108049827 0.110729530 0.111992506 0.114021641 0.115484880 0.129371572 0.130325814 0.137532289 0.139590782 0.139911540 0.146518513 0.153443420 0.160791083 0.167586448 0.174128472 0.175607537 0.177917058 0.183849220 0.198241841 0.203085099 0.213385437 0.217631155 0.220335011 0.242030330 0.252497600 0.260539257 0.303824353 0.313501838 0.359465285 0.375415603 0.412573467 0.458984310 0.494515288 0.517520647 0.571607516 0.616729597 0.628059147 0.645428446 0.689829479 0.737404884 0.743458542 0.757535992 0.763638043 0.772639506 0.777720076 0.786008679 0.786902224 0.789815533 0.793329891 0.805216262 0.811830265 0.814922380 0.818215151 0.836295638 0.839287500 0.855422307 0.856454257 0.869605568 0.891906847 0.898069391 0.904802694 0.910249038 0.910397899 0.917403076 0.922732103 0.974865634 1.356433602 1.442017334</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="0.06544017" y3="-0.05539965" z3="4.0440297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.48132632" y3="0.92544998" z3="3.74382217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.80646853" y3="-0.83367909" z3="3.78104707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.03593981" y3="-0.05265884" z3="5.14480738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.28030404" y3="-0.32206437" z3="3.3725353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.6843284" y3="-1.28320403" z3="3.73536184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.13072365" y3="-0.43135919" z3="2.28322118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.34078464" y3="0.75771554" z3="3.62256913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.28215486" y3="0.42537677" z3="3.1535943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.03674721" y3="1.69932418" z3="3.12190613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61427846" y3="1.03304519" z3="5.10092349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.42814687" y3="1.77776392" z3="5.2199378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.73681306" y3="1.48895552" z3="5.59148415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07001616" y3="-0.21248347" z3="5.86304542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.94660942" y3="-1.53702688" z3="8.01071301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.74023345" y3="-2.12160403" z3="7.51130965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.29713367" y3="-1.33076392" z3="9.04534314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.67417061" y3="-2.3977806" z3="8.10563671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.85222304" y3="-3.26563309" z3="8.77415408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88130104" y3="-1.79321554" z3="8.58670063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.18693626" y3="-2.90988727" z3="6.75016152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09504413" y3="-2.05455048" z3="6.05833943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.97162793" y3="-3.55410572" z3="6.31549149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.14021587" y3="-3.67249153" z3="6.78567731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.30202144" y3="-4.15344533" z3="5.80242038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.07679624" y3="-4.4954292" z3="7.52195256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.3506577" y3="-2.79194079" z3="7.10260164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.42452833" y3="-1.96115204" z3="6.3758392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27580865" y3="-2.34604447" z3="8.10664725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.29788042" y3="-3.36592328" z3="7.06393339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.77938505" y3="-1.04690243" z3="5.26026066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.76044061" y3="-0.25770525" z3="7.24311272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.95775391" y3="0.40500039" z3="7.59206591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.15015798" y3="1.48693013" z3="9.23476858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.10545374" y3="2.03649183" z3="9.3284304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.34707931" y3="2.14222981" z3="9.61533583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.20361011" y3="0.60118338" z3="9.89581959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87255373" y3="1.07942996" z3="7.78773053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.72353096" y3="0.48540517" z3="7.40285716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.79873572" y3="1.98627486" z3="7.16219998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.57335322" y3="0.28860494" z3="7.60604168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.49532241" y3="-0.06050024" z3="6.5600951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.58092314" y3="-0.61534892" z3="8.24285201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.35340856" y3="1.15218772" z3="7.93799157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.23656145" y3="2.27985008" z3="7.44523984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91132586" y3="0.94153648" z3="8.94788025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0654,-.0554,4.044;.4813,.9254,3.7438;.8065,-.8337,3.781;-.0359,-.0527,5.1448;-1.2803,-.3221,3.3725;-1.6843,-1.2832,3.7354;-1.1307,-.4314,2.2832;-2.3408,.7577,3.6226;-3.2822,.4254,3.1536;-2.0367,1.6993,3.1219;-2.6143,1.033,5.1009;-3.4281,1.7778,5.2199;-1.7368,1.489,5.5915;-3.07,-.2125,5.863;-2.9466,-1.537,8.0107;-3.7402,-2.1216,7.5113;-3.2971,-1.3308,9.0453;-1.6742,-2.3978,8.1056;-1.8522,-3.2656,8.7742;-.8813,-1.7932,8.5867;-1.1869,-2.9099,6.7502;-1.095,-2.0546,6.0583;-1.9716,-3.5541,6.3155;.1402,-3.6725,6.7857;.302,-4.1534,5.8024;.0768,-4.4954,7.522;1.3507,-2.7919,7.1026;1.4245,-1.9612,6.3758;1.2758,-2.346,8.1066;2.2979,-3.3659,7.0639;-3.7794,-1.0469,5.2603;-2.7604,-.2577,7.2431;-1.9578,.405,7.5921;-7.1502,1.4869,9.2348;-8.1055,2.0365,9.3284;-6.3471,2.1422,9.6153;-7.2036,.6012,9.8958;-6.8726,1.0794,7.7877;-7.7235,.4854,7.4029;-6.7987,1.9863,7.1622;-5.5734,.2886,7.606;-5.4953,-.0605,6.5601;-5.5809,-.6153,8.2429;-4.3534,1.1522,7.938;-4.2366,2.2799,7.4452;-3.9113,.9415,8.9479;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724968695449</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">0.004020607000 0.000853965701 0.028517276250 0.008510923154</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">-0.016391407 -0.002004952 0.000157147 0.000334205 0.000403552 0.000527493 0.000773389 0.001282049 0.001862141 0.002166609 0.002612429 0.003095418 0.003823644 0.003997461 0.004722934 0.005404395 0.005714651 0.006287039 0.007568628 0.008807283 0.010080557 0.011524743 0.013488194 0.016186517 0.019035367 0.021410658 0.021938747 0.024710294 0.027297154 0.032042515 0.033846196 0.035725532 0.037597300 0.038507799 0.041634309 0.043091533 0.045016484 0.046694562 0.048609519 0.050702036 0.051017355 0.052216077 0.052533120 0.052863935 0.053834329 0.054969949 0.058180897 0.058529384 0.059684796 0.061548178 0.069290946 0.072510974 0.073135934 0.075489290 0.077594710 0.078140166 0.079504805 0.080840854 0.082960345 0.089296939 0.093571135 0.098506152 0.099500090 0.101360299 0.108049581 0.110926397 0.112018033 0.114047915 0.115509029 0.129384463 0.130325735 0.137538850 0.139638167 0.140305264 0.146653334 0.153507285 0.160791839 0.167725612 0.174130766 0.175887570 0.177918148 0.183852000 0.198250004 0.203084297 0.213402269 0.217645662 0.220430824 0.242092743 0.252505047 0.260572455 0.303843475 0.313518702 0.359743199 0.375417028 0.412601669 0.459016809 0.494526616 0.518046989 0.571809102 0.616943228 0.628062530 0.645443325 0.689829597 0.737405608 0.743466956 0.757554614 0.763877725 0.772944263 0.777726463 0.786021659 0.787213431 0.790517376 0.793367665 0.806181211 0.812051251 0.815145645 0.818521962 0.836558904 0.839289176 0.855439615 0.856465361 0.871001315 0.891921478 0.898587297 0.904961721 0.910254203 0.910405685 0.917472131 0.922965248 0.974882218 1.356453054 1.442075064</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="0.05993292" y3="-0.05348926" z3="4.02755618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.47787002" y3="0.92590802" z3="3.72466378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.79596743" y3="-0.83264047" z3="3.7571468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.0303069" y3="-0.05304803" z3="5.12662322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.29222989" y3="-0.31499104" z3="3.36365253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.69638986" y3="-1.27590801" z3="3.72669035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.14350568" y3="-0.42504963" z3="2.26929454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.34872075" y3="0.76629493" z3="3.62394846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.2939654" y3="0.43708582" z3="3.16161515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.04570783" y3="1.70895652" z3="3.12516015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.60948481" y3="1.03694424" z3="5.10429081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.41766785" y3="1.78363432" z3="5.23279187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72697965" y3="1.48807623" z3="5.58913831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.06354481" y3="-0.20937282" z3="5.86642573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.94154947" y3="-1.53322533" z3="8.01444055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.73654734" y3="-2.11701633" z3="7.51612143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.29041714" y3="-1.32625374" z3="9.04959691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.67056007" y3="-2.39625408" z3="8.10765543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.84958764" y3="-3.26465115" z3="8.77637108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87561071" y3="-1.79254286" z3="8.58827051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.18530366" y3="-2.90653521" z3="6.75081256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.08780727" y3="-2.04779855" z3="6.06231917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.9731661" y3="-3.54588077" z3="6.31173743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.14048319" y3="-3.67510243" z3="6.7861574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.30588376" y3="-4.14570789" z3="5.79987859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.07407128" y3="-4.50821524" z3="7.51748221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35515928" y3="-2.80850027" z3="7.11931707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.44671009" y3="-1.97356989" z3="6.40435647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.28020573" y3="-2.36482045" z3="8.12966128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28998397" y3="-3.39412953" z3="7.07935093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.77137585" y3="-1.04483251" z3="5.26383968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.75468744" y3="-0.25440981" z3="7.24614465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.95433063" y3="0.41027649" z3="7.59651608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.15584434" y3="1.48614427" z3="9.22821247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.11349183" y3="2.03199135" z3="9.31773668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.3560549" y3="2.14673364" z3="9.60618994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.20643158" y3="0.60369685" z3="9.89359379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87449579" y3="1.07224114" z3="7.78400719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.72216074" y3="0.472326" z3="7.40131598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.80406617" y3="1.97589539" z3="7.15373515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.57169795" y3="0.28604286" z3="7.60834222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.49017874" y3="-0.06673521" z3="6.56387415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.57718715" y3="-0.61540589" z3="8.24863937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.35584085" y3="1.15529245" z3="7.93973142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.24199075" y3="2.28189672" z3="7.44461763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91134893" y3="0.94710539" z3="8.94886491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0599,-.0535,4.0276;.4779,.9259,3.7247;.796,-.8326,3.7571;-.0303,-.053,5.1266;-1.2922,-.315,3.3637;-1.6964,-1.2759,3.7267;-1.1435,-.425,2.2693;-2.3487,.7663,3.6239;-3.294,.4371,3.1616;-2.0457,1.709,3.1252;-2.6095,1.0369,5.1043;-3.4177,1.7836,5.2328;-1.727,1.4881,5.5891;-3.0635,-.2094,5.8664;-2.9415,-1.5332,8.0144;-3.7365,-2.117,7.5161;-3.2904,-1.3263,9.0496;-1.6706,-2.3963,8.1077;-1.8496,-3.2647,8.7764;-.8756,-1.7925,8.5883;-1.1853,-2.9065,6.7508;-1.0878,-2.0478,6.0623;-1.9732,-3.5459,6.3117;.1405,-3.6751,6.7862;.3059,-4.1457,5.7999;.0741,-4.5082,7.5175;1.3552,-2.8085,7.1193;1.4467,-1.9736,6.4044;1.2802,-2.3648,8.1297;2.29,-3.3941,7.0794;-3.7714,-1.0448,5.2638;-2.7547,-.2544,7.2461;-1.9543,.4103,7.5965;-7.1558,1.4861,9.2282;-8.1135,2.032,9.3177;-6.3561,2.1467,9.6062;-7.2064,.6037,9.8936;-6.8745,1.0722,7.784;-7.7222,.4723,7.4013;-6.8041,1.9759,7.1537;-5.5717,.286,7.6083;-5.4902,-.0667,6.5639;-5.5772,-.6154,8.2486;-4.3558,1.1553,7.9397;-4.242,2.2819,7.4446;-3.9113,.9471,8.9489;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725002637283</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">0.003063133177 0.000770823827 0.036442062113 0.008514162662</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">-0.016430592 -0.001404462 0.000144270 0.000335905 0.000402497 0.000541497 0.000773715 0.001279201 0.001868393 0.002168045 0.002610635 0.003097718 0.003852526 0.004008180 0.004722923 0.005415389 0.005711164 0.006287821 0.007568630 0.008840289 0.010188274 0.011538826 0.013526158 0.016240014 0.019089398 0.021417046 0.021958138 0.024747779 0.027313414 0.032045436 0.033846197 0.035727609 0.037652894 0.038547283 0.041637004 0.043316509 0.045024407 0.046700858 0.048616445 0.050725542 0.051022973 0.052230374 0.052622976 0.052968606 0.054051033 0.055207556 0.058198320 0.058561488 0.059698699 0.061632244 0.069303484 0.072559028 0.073140539 0.075493888 0.077688666 0.078161510 0.079581999 0.080852173 0.082963554 0.089306160 0.093572181 0.098525665 0.099534537 0.101411106 0.108056080 0.111098141 0.112061677 0.114185760 0.115511880 0.129487502 0.130326732 0.137575678 0.139640788 0.140552938 0.146659115 0.153562222 0.160810146 0.167843073 0.174131033 0.176486683 0.177924460 0.183859299 0.198396410 0.203085816 0.213422910 0.217688899 0.220455893 0.242100210 0.252528950 0.260581681 0.303866544 0.313524049 0.360046038 0.375431981 0.412612160 0.459052293 0.494528393 0.518205255 0.571975882 0.617019627 0.628063237 0.645519505 0.689835131 0.737405854 0.743469990 0.757557331 0.764055932 0.773457686 0.777729795 0.786036046 0.787344914 0.791468191 0.793375014 0.806957518 0.812581601 0.815736426 0.819069393 0.836662940 0.839292283 0.855457501 0.856558317 0.871688772 0.891949632 0.898830795 0.904963211 0.910263857 0.910413876 0.917502837 0.923092828 0.974885240 1.356456941 1.442089045</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="0.05892873" y3="-0.04936377" z3="4.01318445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.47545994" y3="0.92926509" z3="3.70677249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.79210072" y3="-0.83128531" z3="3.74081641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.02676865" y3="-0.04577172" z3="5.11424584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.29657902" y3="-0.30980174" z3="3.35868291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.6993627" y3="-1.27102749" z3="3.72210521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.16100042" y3="-0.41486952" z3="2.26642294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.35154904" y3="0.77159804" z3="3.62687321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.29926087" y3="0.44366092" z3="3.166297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.05085133" y3="1.71490871" z3="3.12724182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.60676377" y3="1.04074331" z3="5.10953375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4153333" y3="1.78825136" z3="5.24271205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72126061" y3="1.48990355" z3="5.59140908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.05887667" y3="-0.20587871" z3="5.87177896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.93542382" y3="-1.52706085" z3="8.02159113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.732168" y3="-2.11140877" z3="7.52684167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.2804127" y3="-1.31963237" z3="9.05784517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.66384454" y3="-2.38998165" z3="8.11073707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.84219821" y3="-3.25938699" z3="8.77785028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86847406" y3="-1.7879165" z3="8.59140193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.18001032" y3="-2.89834308" z3="6.75269288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.07471374" y3="-2.03791805" z3="6.06814326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.97272207" y3="-3.52807023" z3="6.31007055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.13661921" y3="-3.68022494" z3="6.78553003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.29802712" y3="-4.14720285" z3="5.79386093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.0546513" y3="-4.51659027" z3="7.50606981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35888593" y3="-2.82729174" z3="7.12966174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.45303453" y3="-1.98344383" z3="6.41879924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.28435572" y3="-2.40126251" z3="8.14295015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.29200008" y3="-3.41881072" z3="7.08316854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.764204" y3="-1.04383122" z3="5.26954312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.75273782" y3="-0.2478687" z3="7.25277028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.95360435" y3="0.41864614" z3="7.60281277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.16099816" y3="1.48826355" z3="9.21891875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.12170404" y3="2.0300983" z3="9.30181149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.36494784" y3="2.15704104" z3="9.59113518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.20781207" y3="0.61206317" z3="9.89316574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87604727" y3="1.06152088" z3="7.77886994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.72098302" y3="0.45442765" z3="7.40046988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.80856549" y3="1.95982954" z3="7.14034165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.57000277" y3="0.27843232" z3="7.61205574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.485336" y3="-0.08183161" z3="6.57027312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.5740503" y3="-0.61830409" z3="8.25904557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.35689978" y3="1.15379548" z3="7.93978649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.2489932" y3="2.2797944" z3="7.4407697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91357214" y3="0.95259201" z3="8.95082833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0589,-.0494,4.0132;.4755,.9293,3.7068;.7921,-.8313,3.7408;-.0268,-.0458,5.1142;-1.2966,-.3098,3.3587;-1.6994,-1.271,3.7221;-1.161,-.4149,2.2664;-2.3515,.7716,3.6269;-3.2993,.4437,3.1663;-2.0509,1.7149,3.1272;-2.6068,1.0407,5.1095;-3.4153,1.7883,5.2427;-1.7213,1.4899,5.5914;-3.0589,-.2059,5.8718;-2.9354,-1.5271,8.0216;-3.7322,-2.1114,7.5268;-3.2804,-1.3196,9.0578;-1.6638,-2.39,8.1107;-1.8422,-3.2594,8.7779;-.8685,-1.7879,8.5914;-1.18,-2.8983,6.7527;-1.0747,-2.0379,6.0681;-1.9727,-3.5281,6.3101;.1366,-3.6802,6.7855;.298,-4.1472,5.7939;.0547,-4.5166,7.5061;1.3589,-2.8273,7.1297;1.453,-1.9834,6.4188;1.2844,-2.4013,8.143;2.292,-3.4188,7.0832;-3.7642,-1.0438,5.2695;-2.7527,-.2479,7.2528;-1.9536,.4186,7.6028;-7.161,1.4883,9.2189;-8.1217,2.0301,9.3018;-6.3649,2.157,9.5911;-7.2078,.6121,9.8932;-6.876,1.0615,7.7789;-7.721,.4544,7.4005;-6.8086,1.9598,7.1403;-5.57,.2784,7.6121;-5.4853,-.0818,6.5703;-5.5741,-.6183,8.259;-4.3569,1.1538,7.9398;-4.249,2.2798,7.4408;-3.9136,.9526,8.9508;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725043087538</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">0.002997995375 0.000671285562 0.026617047986 0.008511427632</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">-0.016506844 -0.000926718 0.000155080 0.000335602 0.000403884 0.000541063 0.000773684 0.001277897 0.001871558 0.002167061 0.002611889 0.003097751 0.003857615 0.004016676 0.004725853 0.005421973 0.005712836 0.006288754 0.007568674 0.008844645 0.010201879 0.011536347 0.013527495 0.016260265 0.019092205 0.021426602 0.021956505 0.024755191 0.027323876 0.032045262 0.033846221 0.035727412 0.037664852 0.038549018 0.041637894 0.043487371 0.045027361 0.046705195 0.048618311 0.050759532 0.051048601 0.052229562 0.052635165 0.053042670 0.054152679 0.055346211 0.058205903 0.058574384 0.059724870 0.061665372 0.069329561 0.072575318 0.073141088 0.075495179 0.077733380 0.078173591 0.079601160 0.080869289 0.082968164 0.089307804 0.093572606 0.098547649 0.099556113 0.101443847 0.108063641 0.111177479 0.112083984 0.114392592 0.115512209 0.129637334 0.130327525 0.137608719 0.139641151 0.140666676 0.146662623 0.153617918 0.160825862 0.167936128 0.174131222 0.177030693 0.177936867 0.183861042 0.198650499 0.203087632 0.213464358 0.217787071 0.220479183 0.242122240 0.252547389 0.260585927 0.303872629 0.313526013 0.360266873 0.375445698 0.412730064 0.459059033 0.494528651 0.518202242 0.572305709 0.617019476 0.628064022 0.645577084 0.689860783 0.737406001 0.743481859 0.757562770 0.764129132 0.773767528 0.777732432 0.786041547 0.787404841 0.792105222 0.793387788 0.807372600 0.812986803 0.816309106 0.819749876 0.836748566 0.839292933 0.855471856 0.856873688 0.871933512 0.891953143 0.898945898 0.904965302 0.910282321 0.910428205 0.917531855 0.923095246 0.974891199 1.356457565 1.442097567</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="0.05667276" y3="-0.04393428" z3="4.00707823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.47265884" y3="0.93446393" z3="3.69842383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.78820622" y3="-0.82470973" z3="3.7301682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.0220652" y3="-0.04137229" z3="5.10725661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.30225824" y3="-0.30468131" z3="3.35801529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.70215676" y3="-1.26584434" z3="3.7247724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.16608379" y3="-0.41354847" z3="2.26253064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.35578637" y3="0.77667336" z3="3.63018894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.3052424" y3="0.44964056" z3="3.17573563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.0566388" y3="1.72040102" z3="3.13086349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.60383611" y3="1.04370979" z3="5.11345795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.41086517" y3="1.79083906" z3="5.25126954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.7163509" y3="1.49248089" z3="5.59213093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.05351829" y3="-0.20302101" z3="5.87739012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.92696565" y3="-1.52050701" z3="8.0293399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.72599127" y3="-2.10528576" z3="7.53884021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.26728987" y3="-1.31152793" z3="9.0668243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.65591593" y3="-2.38459611" z3="8.11323061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83258104" y3="-3.25430069" z3="8.78041568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.85747355" y3="-1.78354064" z3="8.59078603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.17990885" y3="-2.89276311" z3="6.75212222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.06660727" y3="-2.03169704" z3="6.07022307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.97949996" y3="-3.51261022" z3="6.30860577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.12938835" y3="-3.68692463" z3="6.77870451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.28986911" y3="-4.14251851" z3="5.78498602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.04319624" y3="-4.5298114" z3="7.49462909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35867229" y3="-2.84772342" z3="7.13035203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.46253555" y3="-1.99765125" z3="6.43420839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29187196" y3="-2.42617857" z3="8.1504751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28779126" y3="-3.44542777" z3="7.07816575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.75832783" y3="-1.04295301" z3="5.27660949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.74638491" y3="-0.24276915" z3="7.2577173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.95050001" y3="0.42756241" z3="7.60766615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.16829932" y3="1.49233971" z3="9.20725022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.13248585" y3="2.02899126" z3="9.2821558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.37698839" y3="2.17104315" z3="9.57149115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.21018485" y3="0.62452539" z3="9.8927422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87876279" y3="1.04933657" z3="7.77306862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.71954232" y3="0.43299823" z3="7.40071214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81486898" y3="1.94003597" z3="7.12360813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.56843308" y3="0.27146972" z3="7.61819014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.47834326" y3="-0.09818922" z3="6.58015506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.57007238" y3="-0.61895552" z3="8.27391833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36134689" y3="1.15610398" z3="7.94174113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.25919838" y3="2.27992191" z3="7.43732062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91405675" y3="0.96096169" z3="8.95235132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0567,-.0439,4.0071;.4727,.9345,3.6984;.7882,-.8247,3.7302;-.0221,-.0414,5.1073;-1.3023,-.3047,3.358;-1.7022,-1.2658,3.7248;-1.1661,-.4135,2.2625;-2.3558,.7767,3.6302;-3.3052,.4496,3.1757;-2.0566,1.7204,3.1309;-2.6038,1.0437,5.1135;-3.4109,1.7908,5.2513;-1.7164,1.4925,5.5921;-3.0535,-.203,5.8774;-2.927,-1.5205,8.0293;-3.726,-2.1053,7.5388;-3.2673,-1.3115,9.0668;-1.6559,-2.3846,8.1132;-1.8326,-3.2543,8.7804;-.8575,-1.7835,8.5908;-1.1799,-2.8928,6.7521;-1.0666,-2.0317,6.0702;-1.9795,-3.5126,6.3086;.1294,-3.6869,6.7787;.2899,-4.1425,5.785;.0432,-4.5298,7.4946;1.3587,-2.8477,7.1304;1.4625,-1.9977,6.4342;1.2919,-2.4262,8.1505;2.2878,-3.4454,7.0782;-3.7583,-1.043,5.2766;-2.7464,-.2428,7.2577;-1.9505,.4276,7.6077;-7.1683,1.4923,9.2073;-8.1325,2.029,9.2822;-6.377,2.171,9.5715;-7.2102,.6245,9.8927;-6.8788,1.0493,7.7731;-7.7195,.433,7.4007;-6.8149,1.94,7.1236;-5.5684,.2715,7.6182;-5.4783,-.0982,6.5802;-5.5701,-.619,8.2739;-4.3613,1.1561,7.9417;-4.2592,2.2799,7.4373;-3.9141,.961,8.9524;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725077232107</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">0.002963508029 0.000620324994 0.033996152051 0.008511725851</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">-0.016548712 -0.000862852 0.000155647 0.000339061 0.000404315 0.000540864 0.000783588 0.001277563 0.001877752 0.002167272 0.002615240 0.003102796 0.003856006 0.004020503 0.004733910 0.005420899 0.005731254 0.006287912 0.007569304 0.008844564 0.010203245 0.011547519 0.013529941 0.016260604 0.019094759 0.021431932 0.021959559 0.024754390 0.027327405 0.032045365 0.033846229 0.035727651 0.037669336 0.038550782 0.041637788 0.043624968 0.045027089 0.046707877 0.048618149 0.050795842 0.051116677 0.052256898 0.052637002 0.053128173 0.054199162 0.055388985 0.058207100 0.058579056 0.059765790 0.061672102 0.069358917 0.072583385 0.073145018 0.075499568 0.077744471 0.078190266 0.079614321 0.080877953 0.082967928 0.089316303 0.093572723 0.098557195 0.099573998 0.101455952 0.108069941 0.111207354 0.112089663 0.114602939 0.115512669 0.129790173 0.130330114 0.137647011 0.139641336 0.140703700 0.146666005 0.153651144 0.160831153 0.167997655 0.174131395 0.177466026 0.177970499 0.183862192 0.198772203 0.203090590 0.213533498 0.217894745 0.220505217 0.242125797 0.252566724 0.260590934 0.303882675 0.313530841 0.360291444 0.375450411 0.412998577 0.459189578 0.494528873 0.518223014 0.572696576 0.617041388 0.628063899 0.645668402 0.689887077 0.737406017 0.743489398 0.757569464 0.764153644 0.774066043 0.777734972 0.786042641 0.787486546 0.792472116 0.793405026 0.807540874 0.813201702 0.816702059 0.820429118 0.836881624 0.839294153 0.855474719 0.857151876 0.872005105 0.891955204 0.898992876 0.905000930 0.910288209 0.910443584 0.917533118 0.923097334 0.974895012 1.356458502 1.442106115</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="0.05596367" y3="-0.03729623" z3="4.00086049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.46988612" y3="0.94158983" z3="3.69193354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.78866008" y3="-0.81817052" z3="3.72322376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.02201881" y3="-0.03428296" z3="5.10274022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.30468338" y3="-0.2991199" z3="3.35610546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.70334646" y3="-1.26108921" z3="3.72205392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.17688628" y3="-0.40317783" z3="2.26246397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.35934983" y3="0.77979575" z3="3.63414384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.30991187" y3="0.44994436" z3="3.1803768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.06481552" y3="1.72435044" z3="3.13373325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.60296943" y3="1.04736417" z3="5.1186389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.41062011" y3="1.793815" z3="5.26004306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71386216" y3="1.49672705" z3="5.5934886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.04742689" y3="-0.19984572" z3="5.8839986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.91946185" y3="-1.51357384" z3="8.03781249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.72188792" y3="-2.09818559" z3="7.5525195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.25335894" y3="-1.30369595" z3="9.07718935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.6488961" y3="-2.37949792" z3="8.11478819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82407476" y3="-3.24875904" z3="8.78343403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.84694503" y3="-1.77974844" z3="8.58828935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.17926364" y3="-2.8887363" z3="6.75196589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.064302" y3="-2.0261464" z3="6.07045557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.9838928" y3="-3.50461971" z3="6.30929958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.12619406" y3="-3.69118028" z3="6.77503619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.28023571" y3="-4.14606876" z3="5.77655849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.0319413" y3="-4.53779134" z3="7.4836447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36249354" y3="-2.86487264" z3="7.13314959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.46840892" y3="-2.00782954" z3="6.44091256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29782166" y3="-2.46017472" z3="8.15597918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28398624" y3="-3.47103473" z3="7.06970941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.74591688" y3="-1.04483356" z3="5.2842646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.74379994" y3="-0.23525135" z3="7.26556927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94901681" y3="0.43702192" z3="7.61464938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.17571285" y3="1.49811751" z3="9.19439376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.14342916" y3="2.02973205" z3="9.25934606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.38948088" y3="2.18658063" z3="9.55138521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.21443549" y3="0.63927744" z3="9.89134734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87959597" y3="1.03794434" z3="7.7669808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.71642455" y3="0.41279197" z3="7.40005176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81826303" y3="1.92069482" z3="7.10647228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.5655184" y3="0.2637857" z3="7.62508337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.471506" y3="-0.11621036" z3="6.59099987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.56624804" y3="-0.61980593" z3="8.29009465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36123743" y3="1.15523694" z3="7.94324931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.26602182" y3="2.27805633" z3="7.43382277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91497908" y3="0.96862874" z3="8.95562937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.056,-.0373,4.0009;.4699,.9416,3.6919;.7887,-.8182,3.7232;-.022,-.0343,5.1027;-1.3047,-.2991,3.3561;-1.7033,-1.2611,3.7221;-1.1769,-.4032,2.2625;-2.3593,.7798,3.6341;-3.3099,.4499,3.1804;-2.0648,1.7244,3.1337;-2.603,1.0474,5.1186;-3.4106,1.7938,5.26;-1.7139,1.4967,5.5935;-3.0474,-.1998,5.884;-2.9195,-1.5136,8.0378;-3.7219,-2.0982,7.5525;-3.2534,-1.3037,9.0772;-1.6489,-2.3795,8.1148;-1.8241,-3.2488,8.7834;-.8469,-1.7797,8.5883;-1.1793,-2.8887,6.752;-1.0643,-2.0261,6.0705;-1.9839,-3.5046,6.3093;.1262,-3.6912,6.775;.2802,-4.1461,5.7766;.0319,-4.5378,7.4836;1.3625,-2.8649,7.1331;1.4684,-2.0078,6.4409;1.2978,-2.4602,8.156;2.284,-3.471,7.0697;-3.7459,-1.0448,5.2843;-2.7438,-.2353,7.2656;-1.949,.437,7.6146;-7.1757,1.4981,9.1944;-8.1434,2.0297,9.2593;-6.3895,2.1866,9.5514;-7.2144,.6393,9.8913;-6.8796,1.0379,7.767;-7.7164,.4128,7.4001;-6.8183,1.9207,7.1065;-5.5655,.2638,7.6251;-5.4715,-.1162,6.591;-5.5662,-.6198,8.2901;-4.3612,1.1552,7.9432;-4.266,2.2781,7.4338;-3.915,.9686,8.9556;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725104490186</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">0.002551599698 0.000626941220 0.025895836255 0.008513883952</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">-0.016558260 -0.000931905 0.000155042 0.000339282 0.000407964 0.000557323 0.000789170 0.001277372 0.001906194 0.002167973 0.002627114 0.003127367 0.003856489 0.004021042 0.004755202 0.005426623 0.005783525 0.006287360 0.007571745 0.008847711 0.010214798 0.011568433 0.013553125 0.016263481 0.019112680 0.021434096 0.021967837 0.024763073 0.027326816 0.032047061 0.033846368 0.035727602 0.037679764 0.038555187 0.041638861 0.043766910 0.045030096 0.046710438 0.048620521 0.050817067 0.051216257 0.052357560 0.052637439 0.053237248 0.054233629 0.055414637 0.058210356 0.058581987 0.059796978 0.061672290 0.069405202 0.072582929 0.073150045 0.075501010 0.077746379 0.078209008 0.079612991 0.080879551 0.082968177 0.089341655 0.093573509 0.098559876 0.099593389 0.101467837 0.108072496 0.111215801 0.112091455 0.114770310 0.115512979 0.129896625 0.130334555 0.137668811 0.139641844 0.140717090 0.146667821 0.153675552 0.160835238 0.168060257 0.174131511 0.177680567 0.178042310 0.183867603 0.198834822 0.203094319 0.213621299 0.218056289 0.220608242 0.242213046 0.252579948 0.260615773 0.303886916 0.313533303 0.360295389 0.375457784 0.413253977 0.459472984 0.494532216 0.518301149 0.573192677 0.617082686 0.628064362 0.645717693 0.689936918 0.737406213 0.743510189 0.757581822 0.764168715 0.774231305 0.777738506 0.786049013 0.787592660 0.792823914 0.793428032 0.807634106 0.813345654 0.816969121 0.820967039 0.837063505 0.839298907 0.855476664 0.857440027 0.872036519 0.891956553 0.899054738 0.905034652 0.910330710 0.910525793 0.917533562 0.923107100 0.974915677 1.356507038 1.442120265</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="0.05465303" y3="-0.03069816" z3="3.99686294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.46464909" y3="0.94901208" z3="3.68451972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.78583486" y3="-0.80970532" z3="3.71427345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.01448421" y3="-0.0275795" z3="5.09742908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.30815679" y3="-0.29592363" z3="3.35871515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.70251155" y3="-1.25810123" z3="3.72858171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.18035922" y3="-0.40453419" z3="2.26247658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.36287911" y3="0.78288078" z3="3.63794551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.31457645" y3="0.45387621" z3="3.18953935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.06923578" y3="1.727376" z3="3.13635762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.6016304" y3="1.04911685" z3="5.12308326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4100256" y3="1.79442682" z3="5.26726346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71156024" y3="1.49930939" z3="5.59593513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.04407711" y3="-0.19782974" z3="5.89035642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.91108874" y3="-1.50727947" z3="8.04666913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.71540332" y3="-2.09284375" z3="7.56599279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.24024671" y3="-1.29608992" z3="9.08714562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.6403075" y3="-2.37299269" z3="8.11789168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.8128059" y3="-3.24308315" z3="8.78579936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.83617793" y3="-1.77411778" z3="8.58868295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.17764641" y3="-2.88063408" z3="6.751818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.05124698" y3="-2.01825927" z3="6.07549064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.98913905" y3="-3.48187152" z3="6.30694478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.11675896" y3="-3.69775005" z3="6.76747915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.26892613" y3="-4.14321825" z3="5.76750483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.01461682" y3="-4.54742211" z3="7.47141825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36093432" y3="-2.88548579" z3="7.12964086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.47561103" y3="-2.02423434" z3="6.4483616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30549285" y3="-2.48288038" z3="8.15817098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28024805" y3="-3.49693057" z3="7.06153144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.74418791" y3="-1.04429983" z3="5.29252126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.73861483" y3="-0.23043072" z3="7.27154599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94721102" y3="0.44602086" z3="7.61986107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.1826077" y3="1.50219234" z3="9.18173667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.1526133" y3="2.03078279" z3="9.23824158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.39989101" y3="2.19790587" z3="9.53233129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.21949058" y3="0.65140336" z3="9.88861075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88115451" y3="1.02664277" z3="7.76035306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.71468026" y3="0.39443689" z3="7.39815247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.82100027" y3="1.9020929" z3="7.09018779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.56380696" y3="0.25588118" z3="7.63092096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.46421122" y3="-0.13420807" z3="6.6010511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.5634168" y3="-0.62093868" z3="8.30493113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36478972" y3="1.15552841" z3="7.94509819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27468149" y3="2.27615312" z3="7.43069202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91577737" y3="0.97475978" z3="8.95777147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0547,-.0307,3.9969;.4646,.949,3.6845;.7858,-.8097,3.7143;-.0145,-.0276,5.0974;-1.3082,-.2959,3.3587;-1.7025,-1.2581,3.7286;-1.1804,-.4045,2.2625;-2.3629,.7829,3.6379;-3.3146,.4539,3.1895;-2.0692,1.7274,3.1364;-2.6016,1.0491,5.1231;-3.41,1.7944,5.2673;-1.7116,1.4993,5.5959;-3.0441,-.1978,5.8904;-2.9111,-1.5073,8.0467;-3.7154,-2.0928,7.566;-3.2402,-1.2961,9.0871;-1.6403,-2.373,8.1179;-1.8128,-3.2431,8.7858;-.8362,-1.7741,8.5887;-1.1776,-2.8806,6.7518;-1.0512,-2.0183,6.0755;-1.9891,-3.4819,6.3069;.1168,-3.6978,6.7675;.2689,-4.1432,5.7675;.0146,-4.5474,7.4714;1.3609,-2.8855,7.1296;1.4756,-2.0242,6.4484;1.3055,-2.4829,8.1582;2.2802,-3.4969,7.0615;-3.7442,-1.0443,5.2925;-2.7386,-.2304,7.2715;-1.9472,.446,7.6199;-7.1826,1.5022,9.1817;-8.1526,2.0308,9.2382;-6.3999,2.1979,9.5323;-7.2195,.6514,9.8886;-6.8812,1.0266,7.7604;-7.7147,.3944,7.3982;-6.821,1.9021,7.0902;-5.5638,.2559,7.6309;-5.4642,-.1342,6.6011;-5.5634,-.6209,8.3049;-4.3648,1.1555,7.9451;-4.2747,2.2762,7.4307;-3.9158,.9748,8.9578;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725129679650</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">0.002233000551 0.000610856633 0.030182394514 0.008512633638</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">-0.016561404 -0.000847855 0.000158935 0.000343290 0.000408198 0.000560540 0.000805085 0.001277810 0.001943464 0.002171245 0.002646325 0.003154321 0.003856387 0.004025211 0.004778034 0.005430601 0.005828656 0.006287226 0.007573625 0.008854583 0.010226494 0.011586562 0.013575326 0.016270842 0.019125918 0.021433962 0.021975274 0.024782099 0.027327613 0.032054302 0.033847077 0.035729163 0.037699195 0.038556074 0.041638854 0.043901353 0.045038999 0.046712569 0.048624982 0.050824814 0.051292928 0.052479432 0.052638850 0.053393154 0.054267928 0.055436770 0.058214994 0.058599375 0.059821645 0.061671800 0.069482798 0.072587242 0.073168172 0.075511073 0.077747171 0.078242192 0.079613322 0.080881085 0.082968906 0.089368215 0.093574495 0.098559844 0.099620916 0.101473905 0.108072377 0.111218898 0.112090826 0.114886510 0.115513465 0.129959455 0.130344926 0.137691433 0.139642103 0.140721243 0.146680910 0.153697674 0.160835935 0.168136798 0.174133316 0.177756569 0.178116737 0.183886380 0.198835617 0.203093569 0.213733781 0.218208451 0.220727022 0.242245017 0.252630225 0.260651649 0.303891802 0.313535062 0.360308603 0.375457699 0.413523347 0.459921016 0.494533156 0.518403747 0.573712295 0.617110421 0.628064228 0.645739602 0.690000012 0.737406221 0.743554062 0.757585774 0.764179300 0.774385565 0.777741512 0.786049760 0.787705062 0.793174336 0.793512673 0.807684677 0.813452734 0.817196382 0.821391106 0.837286475 0.839298879 0.855494698 0.857658397 0.872051830 0.891958511 0.899127492 0.905059311 0.910344785 0.910724174 0.917533975 0.923125763 0.974982779 1.356571330 1.442184307</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.05335103" y3="-0.02332115" z3="3.98943651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.46168801" y3="0.9570023" z3="3.67724016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.78649123" y3="-0.80142089" z3="3.70515885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.01571697" y3="-0.02083502" z3="5.09224015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.31202652" y3="-0.28952367" z3="3.35583596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.70447954" y3="-1.25247517" z3="3.72585618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.19210781" y3="-0.39426318" z3="2.26086906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.36776224" y3="0.78598017" z3="3.64234386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.32074472" y3="0.45339623" z3="3.1960659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.08003082" y3="1.73169203" z3="3.14052861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.60071808" y3="1.05222274" z3="5.12850545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40850071" y3="1.79674153" z3="5.27735735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70887143" y3="1.50311805" z3="5.59697287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.03727537" y3="-0.19534656" z3="5.89751587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.90224084" y3="-1.5004772" z3="8.056034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.71019339" y3="-2.0861433" z3="7.58126743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.22442256" y3="-1.28775568" z3="9.09848013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.63212061" y3="-2.36834063" z3="8.12001479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80330749" y3="-3.23831217" z3="8.7887479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.82419925" y3="-1.77127474" z3="8.58688877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.17717098" y3="-2.87689772" z3="6.75181507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.04982504" y3="-2.01225355" z3="6.07444122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.99505585" y3="-3.47517506" z3="6.30865976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.11341459" y3="-3.70280625" z3="6.76361124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25891328" y3="-4.14657376" z3="5.75946958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.00517929" y3="-4.55668988" z3="7.46243686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36409787" y3="-2.90290304" z3="7.13178312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.48261297" y3="-2.03633593" z3="6.45415452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30826884" y3="-2.51306278" z3="8.16155023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27597493" y3="-3.52268328" z3="7.05705491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.73036192" y3="-1.04707447" z3="5.30103411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.73476361" y3="-0.22360794" z3="7.27940514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94465381" y3="0.45511403" z3="7.6266167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.19104397" y3="1.50688982" z3="9.16745207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.16309108" y3="2.03252347" z3="9.21351553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.41232099" y3="2.20927909" z3="9.51312712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.22830679" y3="0.66416953" z3="9.88376271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88130511" y3="1.01645687" z3="7.75317849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.71067646" y3="0.37682614" z3="7.39452899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.82169097" y3="1.88444196" z3="7.07343876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.56066653" y3="0.2493391" z3="7.63788145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.45611047" y3="-0.15057283" z3="6.61228507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.56034583" y3="-0.62061486" z3="8.3207439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.3647351" y3="1.15525752" z3="7.94784486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28072705" y3="2.27494076" z3="7.4291232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91639094" y3="0.98180559" z3="8.96161381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0534,-.0233,3.9894;.4617,.957,3.6772;.7865,-.8014,3.7052;-.0157,-.0208,5.0922;-1.312,-.2895,3.3558;-1.7045,-1.2525,3.7259;-1.1921,-.3943,2.2609;-2.3678,.786,3.6423;-3.3207,.4534,3.1961;-2.08,1.7317,3.1405;-2.6007,1.0522,5.1285;-3.4085,1.7967,5.2774;-1.7089,1.5031,5.597;-3.0373,-.1953,5.8975;-2.9022,-1.5005,8.056;-3.7102,-2.0861,7.5813;-3.2244,-1.2878,9.0985;-1.6321,-2.3683,8.12;-1.8033,-3.2383,8.7887;-.8242,-1.7713,8.5869;-1.1772,-2.8769,6.7518;-1.0498,-2.0123,6.0744;-1.9951,-3.4752,6.3087;.1134,-3.7028,6.7636;.2589,-4.1466,5.7595;.0052,-4.5567,7.4624;1.3641,-2.9029,7.1318;1.4826,-2.0363,6.4542;1.3083,-2.5131,8.1616;2.276,-3.5227,7.0571;-3.7304,-1.0471,5.301;-2.7348,-.2236,7.2794;-1.9447,.4551,7.6266;-7.191,1.5069,9.1675;-8.1631,2.0325,9.2135;-6.4123,2.2093,9.5131;-7.2283,.6642,9.8838;-6.8813,1.0165,7.7532;-7.7107,.3768,7.3945;-6.8217,1.8844,7.0734;-5.5607,.2493,7.6379;-5.4561,-.1506,6.6123;-5.5603,-.6206,8.3207;-4.3647,1.1553,7.9478;-4.2807,2.2749,7.4291;-3.9164,.9818,8.9616;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725154253140</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">0.001825513708 0.000515266952 0.026292192111 0.008515747718</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">-0.016561034 -0.000541879 0.000158584 0.000343136 0.000408364 0.000565656 0.000810880 0.001277838 0.001959538 0.002172108 0.002667992 0.003170456 0.003853144 0.004027632 0.004798393 0.005434140 0.005855084 0.006289662 0.007574032 0.008860866 0.010235345 0.011588610 0.013597808 0.016278619 0.019133989 0.021433919 0.021978840 0.024807022 0.027330075 0.032064117 0.033848155 0.035733972 0.037733066 0.038557871 0.041638850 0.043984639 0.045048620 0.046713494 0.048627961 0.050828198 0.051336138 0.052561804 0.052642125 0.053545028 0.054304247 0.055465646 0.058219008 0.058600466 0.059836090 0.061673201 0.069539330 0.072594807 0.073181625 0.075516564 0.077748332 0.078278362 0.079613467 0.080892430 0.082968582 0.089406421 0.093578423 0.098560369 0.099650724 0.101483525 0.108072612 0.111221329 0.112090476 0.114938813 0.115515864 0.129984655 0.130349325 0.137703407 0.139643016 0.140721646 0.146701529 0.153708862 0.160836302 0.168210261 0.174142146 0.177773881 0.178147570 0.183900661 0.198835862 0.203098739 0.213856406 0.218366947 0.220904631 0.242380920 0.252656648 0.260699099 0.303896661 0.313550952 0.360323913 0.375458096 0.413615168 0.460256694 0.494534294 0.518460302 0.574084265 0.617113872 0.628064829 0.645741347 0.690079885 0.737406331 0.743592560 0.757586817 0.764191269 0.774444747 0.777746444 0.786052480 0.787809693 0.793313351 0.793789122 0.807711340 0.813529403 0.817346559 0.821614212 0.837527293 0.839303226 0.855552060 0.857838487 0.872054943 0.891958751 0.899199129 0.905069406 0.910354635 0.911002311 0.917536540 0.923137010 0.975061793 1.356662515 1.442226275</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.05159933" y3="-0.01594096" z3="3.98382038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.454418" y3="0.96615115" z3="3.67000732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.78393169" y3="-0.79110816" z3="3.69324309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.00733624" y3="-0.01541434" z3="5.08496691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.31583245" y3="-0.28610597" z3="3.35755735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.70379269" y3="-1.24984857" z3="3.72999282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.19834732" y3="-0.3926249" z3="2.26075618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.37226233" y3="0.78835475" z3="3.64662791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.32643253" y3="0.45549959" z3="3.20566376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.08687479" y3="1.73413583" z3="3.14261699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59945949" y3="1.05395035" z3="5.13365983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40864592" y3="1.79755168" z3="5.28492875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70637994" y3="1.50561413" z3="5.59920246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.03326254" y3="-0.19322657" z3="5.90476179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.89408025" y3="-1.49420224" z3="8.06531867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.70457092" y3="-2.0800036" z3="7.59548094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.21057312" y3="-1.2804972" z3="9.10907567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.62446744" y3="-2.36294153" z3="8.12269296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79346721" y3="-3.2334677" z3="8.79121802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.81378415" y3="-1.76718762" z3="8.58648847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.17580772" y3="-2.86986328" z3="6.75170367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.03775956" y3="-2.00493132" z3="6.08064696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.99879614" y3="-3.45446872" z3="6.30533823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.10548391" y3="-3.70844046" z3="6.75761551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24893095" y3="-4.14522596" z3="5.75185441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.0113192" y3="-4.56508909" z3="7.4501872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36357268" y3="-2.92264637" z3="7.12976035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.49219419" y3="-2.0538004" z3="6.45999277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31483858" y3="-2.53554153" z3="8.16352208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.2713933" y3="-3.54897547" z3="7.05103188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.72688682" y3="-1.04717996" z3="5.310327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.7300364" y3="-0.21810995" z3="7.28677135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94263653" y3="0.46408983" z3="7.63306269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.19878469" y3="1.51105659" z3="9.15368216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.17296629" y3="2.03367548" z3="9.18989725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.42391769" y3="2.22012937" z3="9.49437604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.23598959" y3="0.67627566" z3="9.87928969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88164357" y3="1.00613506" z3="7.7460927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.70749405" y3="0.36006157" z3="7.39094332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.82197231" y3="1.8669918" z3="7.05742559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.55814567" y3="0.2420246" z3="7.64408574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.44803221" y3="-0.16769549" z3="6.62284387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.55791678" y3="-0.62120246" z3="8.33553401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36640034" y3="1.15473629" z3="7.95064957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28725792" y3="2.27283495" z3="7.42797372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91699861" y3="0.98692736" z3="8.96520022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0516,-.0159,3.9838;.4544,.9662,3.67;.7839,-.7911,3.6932;-.0073,-.0154,5.085;-1.3158,-.2861,3.3576;-1.7038,-1.2498,3.73;-1.1983,-.3926,2.2608;-2.3723,.7884,3.6466;-3.3264,.4555,3.2057;-2.0869,1.7341,3.1426;-2.5995,1.054,5.1337;-3.4086,1.7976,5.2849;-1.7064,1.5056,5.5992;-3.0333,-.1932,5.9048;-2.8941,-1.4942,8.0653;-3.7046,-2.08,7.5955;-3.2106,-1.2805,9.1091;-1.6245,-2.3629,8.1227;-1.7935,-3.2335,8.7912;-.8138,-1.7672,8.5865;-1.1758,-2.8699,6.7517;-1.0378,-2.0049,6.0806;-1.9988,-3.4545,6.3053;.1055,-3.7084,6.7576;.2489,-4.1452,5.7519;-.0113,-4.5651,7.4502;1.3636,-2.9226,7.1298;1.4922,-2.0538,6.46;1.3148,-2.5355,8.1635;2.2714,-3.549,7.051;-3.7269,-1.0472,5.3103;-2.73,-.2181,7.2868;-1.9426,.4641,7.6331;-7.1988,1.5111,9.1537;-8.173,2.0337,9.1899;-6.4239,2.2201,9.4944;-7.236,.6763,9.8793;-6.8816,1.0061,7.7461;-7.7075,.3601,7.3909;-6.822,1.867,7.0574;-5.5581,.242,7.6441;-5.448,-.1677,6.6228;-5.5579,-.6212,8.3355;-4.3664,1.1547,7.9506;-4.2873,2.2728,7.428;-3.917,.9869,8.9652;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725176504008</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">0.001607083483 0.000386389259 0.028289953429 0.008515835381</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">-0.016561642 -0.000288859 0.000176451 0.000342984 0.000410821 0.000566497 0.000820020 0.001278212 0.001963973 0.002172065 0.002682257 0.003177489 0.003854469 0.004029186 0.004805786 0.005433310 0.005862169 0.006292157 0.007573699 0.008861592 0.010235071 0.011588217 0.013605739 0.016281558 0.019135592 0.021433900 0.021979502 0.024827039 0.027331776 0.032072837 0.033848937 0.035740632 0.037767562 0.038570437 0.041639478 0.044016049 0.045053593 0.046713837 0.048628873 0.050828395 0.051351560 0.052583179 0.052648380 0.053620391 0.054336311 0.055483668 0.058220251 0.058610830 0.059849286 0.061679676 0.069580082 0.072600535 0.073200644 0.075525752 0.077749031 0.078321069 0.079615963 0.080913264 0.082969432 0.089432226 0.093584895 0.098560675 0.099674863 0.101488205 0.108074071 0.111222270 0.112089920 0.114955882 0.115518943 0.129992635 0.130352253 0.137718621 0.139644532 0.140721842 0.146711307 0.153715814 0.160836560 0.168272847 0.174153974 0.177778669 0.178153722 0.183908970 0.198836970 0.203097925 0.213937938 0.218448904 0.220982269 0.242402990 0.252691258 0.260719330 0.303899885 0.313559850 0.360358827 0.375458646 0.413644884 0.460473519 0.494534615 0.518486328 0.574257763 0.617114093 0.628064724 0.645741483 0.690143306 0.737406505 0.743626973 0.757590819 0.764200446 0.774475740 0.777747269 0.786052646 0.787843554 0.793332728 0.794088404 0.807715241 0.813567715 0.817438681 0.821727902 0.837690226 0.839303356 0.855648293 0.857959402 0.872056161 0.891960497 0.899229173 0.905070275 0.910355712 0.911238339 0.917541086 0.923153891 0.975118701 1.356702021 1.442269771</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.04948022" y3="-0.00670641" z3="3.97283235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.44931601" y3="0.97613922" z3="3.65729745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.78306141" y3="-0.78088624" z3="3.67910508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.00706618" y3="-0.00580788" z3="5.07641692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.32134273" y3="-0.27877473" z3="3.35345174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.70556071" y3="-1.2432621" z3="3.72804684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.21094723" y3="-0.38426022" z3="2.25648142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.37881617" y3="0.79277166" z3="3.65002865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.33469022" y3="0.45714439" z3="3.21276063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.09909226" y3="1.7398391" z3="3.1461606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59901223" y3="1.05700253" z3="5.1384659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40683698" y3="1.79974901" z3="5.29591766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70374401" y3="1.50907192" z3="5.59989012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.02757899" y3="-0.19097581" z3="5.91096628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.88525028" y3="-1.48819491" z3="8.07379168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.69831028" y3="-2.07471581" z3="7.60916255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.19618487" y3="-1.27303963" z3="9.11896168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.61584534" y3="-2.35777969" z3="8.12569189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7836586" y3="-3.22877273" z3="8.79397882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.80285208" y3="-1.76348249" z3="8.58717838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.17311839" y3="-2.8647733" z3="6.75272619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.03016923" y3="-1.99845679" z3="6.08121508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.00284999" y3="-3.4430747" z3="6.30654443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.10072658" y3="-3.71496189" z3="6.75562413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23977495" y3="-4.14874797" z3="5.7468029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.02449409" y3="-4.57457814" z3="7.44481165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36541317" y3="-2.94268722" z3="7.13461759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.50125942" y3="-2.07055786" z3="6.46791416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31582563" y3="-2.56249" z3="8.16930926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26694249" y3="-3.57726542" z3="7.05433151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.71672469" y3="-1.04868167" z3="5.31783609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.72568005" y3="-0.2125258" z3="7.2933618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93995687" y3="0.47220985" z3="7.63861872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.20607005" y3="1.51414841" z3="9.13970671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.18165825" y3="2.03462342" z3="9.16624982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.43448168" y3="2.22829495" z3="9.47690208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.24481153" y3="0.68635129" z3="9.8730397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88077323" y3="0.9967405" z3="7.73871222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.70310685" y3="0.34508607" z3="7.385643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81999593" y3="1.85114277" z3="7.04230737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.55485562" y3="0.23538903" z3="7.65010663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.43946064" y3="-0.18287704" z3="6.6329591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.55567951" y3="-0.62171834" z3="8.34910903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36617982" y3="1.15340112" z3="7.95423697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29198066" y3="2.27099484" z3="7.42908434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91693242" y3="0.99041096" z3="8.96953111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0495,-.0067,3.9728;.4493,.9761,3.6573;.7831,-.7809,3.6791;-.0071,-.0058,5.0764;-1.3213,-.2788,3.3535;-1.7056,-1.2433,3.728;-1.2109,-.3843,2.2565;-2.3788,.7928,3.65;-3.3347,.4571,3.2128;-2.0991,1.7398,3.1462;-2.599,1.057,5.1385;-3.4068,1.7997,5.2959;-1.7037,1.5091,5.5999;-3.0276,-.191,5.911;-2.8853,-1.4882,8.0738;-3.6983,-2.0747,7.6092;-3.1962,-1.273,9.119;-1.6158,-2.3578,8.1257;-1.7837,-3.2288,8.794;-.8029,-1.7635,8.5872;-1.1731,-2.8648,6.7527;-1.0302,-1.9985,6.0812;-2.0028,-3.4431,6.3065;.1007,-3.715,6.7556;.2398,-4.1487,5.7468;-.0245,-4.5746,7.4448;1.3654,-2.9427,7.1346;1.5013,-2.0706,6.4679;1.3158,-2.5625,8.1693;2.2669,-3.5773,7.0543;-3.7167,-1.0487,5.3178;-2.7257,-.2125,7.2934;-1.94,.4722,7.6386;-7.2061,1.5141,9.1397;-8.1817,2.0346,9.1662;-6.4345,2.2283,9.4769;-7.2448,.6864,9.873;-6.8808,.9967,7.7387;-7.7031,.3451,7.3856;-6.82,1.8511,7.0423;-5.5549,.2354,7.6501;-5.4395,-.1829,6.633;-5.5557,-.6217,8.3491;-4.3662,1.1534,7.9542;-4.292,2.271,7.4291;-3.9169,.9904,8.9695;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725191825082</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">0.001371011428 0.000323348044 0.025966180719 0.008506950315</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">-0.016561449 -0.000150466 0.000178777 0.000345282 0.000412217 0.000566779 0.000840719 0.001280444 0.001965719 0.002177637 0.002691228 0.003178388 0.003853871 0.004030844 0.004816193 0.005433578 0.005864122 0.006298392 0.007573378 0.008861759 0.010236082 0.011593381 0.013609607 0.016281688 0.019135855 0.021433730 0.021979680 0.024839734 0.027336000 0.032075358 0.033849953 0.035746573 0.037799888 0.038587108 0.041642157 0.044020895 0.045058078 0.046713768 0.048630262 0.050828359 0.051362377 0.052587981 0.052654026 0.053646543 0.054347646 0.055500423 0.058222501 0.058610003 0.059853710 0.061708989 0.069584542 0.072606433 0.073207079 0.075528108 0.077750276 0.078342088 0.079617851 0.080933513 0.082969231 0.089449047 0.093590685 0.098561452 0.099687606 0.101490990 0.108074307 0.111223194 0.112089602 0.114961864 0.115529283 0.129992536 0.130352177 0.137729583 0.139647101 0.140722864 0.146718410 0.153717015 0.160837982 0.168309329 0.174176881 0.177778397 0.178154306 0.183913857 0.198836640 0.203099621 0.214023662 0.218542060 0.221043528 0.242483369 0.252708437 0.260722765 0.303918973 0.313585242 0.360385279 0.375460038 0.413646361 0.460546991 0.494534493 0.518489707 0.574304274 0.617117210 0.628064661 0.645745697 0.690182810 0.737407330 0.743640120 0.757597960 0.764205188 0.774478247 0.777749215 0.786052848 0.787851117 0.793335005 0.794268687 0.807715271 0.813590103 0.817484699 0.821749045 0.837812730 0.839304528 0.855770586 0.858044337 0.872061231 0.891961295 0.899237383 0.905073208 0.910356407 0.911432435 0.917582707 0.923161159 0.975137704 1.356709323 1.442280719</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.0479114" y3="0.00059687" z3="3.96393375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.44178826" y3="0.98573094" z3="3.64820627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.78083154" y3="-0.76953415" z3="3.66215468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.00254509" y3="-0.00259646" z3="5.06565995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.32548208" y3="-0.27515794" z3="3.35397762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.70526943" y3="-1.24068748" z3="3.73030347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.22184279" y3="-0.37943453" z3="2.25675055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.3825136" y3="0.7943635" z3="3.65604268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.33989363" y3="0.45826735" z3="3.22447503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.10613765" y3="1.74181578" z3="3.15023005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59579775" y3="1.05782852" z3="5.14517852">
                           <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="a13" x3="-1.69851213" y3="1.50863158" z3="5.60286496">
                           <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">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.60935001" y3="-2.35386348" z3="8.12872636">
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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>
                        <atom elementType="H" id="a22" x3="-1.0216798" y3="-1.99011908" z3="6.08766033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23131685" y3="-4.14621932" z3="5.73944288">
                           <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="1.36712346" y3="-2.96055666" z3="7.13334315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="2.26261247" y3="-3.6032316" z3="7.04904681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.71078603" y3="-1.04956957" z3="5.32739579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.72212301" y3="-0.20776446" z3="7.30182401">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93853511" y3="0.47971684" z3="7.64640883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25313226" y3="0.70001721" z3="9.86812371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88169434" y3="0.98721075" z3="7.73141007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.70051447" y3="0.32891047" z3="7.38224735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.82094661" y3="1.83415761" z3="7.02576445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.55315097" y3="0.2289082" z3="7.65622787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.43231389" y3="-0.19831543" z3="6.64333969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.55469623" y3="-0.62183431" z3="8.36313646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36805894" y3="1.1527221" z3="7.95767414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29806159" y3="2.26901795" z3="7.42888755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91898704" y3="0.9952461" z3="8.97387626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0479,.0006,3.9639;.4418,.9857,3.6482;.7808,-.7695,3.6622;.0025,-.0026,5.0657;-1.3255,-.2752,3.354;-1.7053,-1.2407,3.7303;-1.2218,-.3794,2.2568;-2.3825,.7944,3.656;-3.3399,.4583,3.2245;-2.1061,1.7418,3.1502;-2.5958,1.0578,5.1452;-3.4039,1.801,5.3049;-1.6985,1.5086,5.6029;-3.0228,-.1895,5.9192;-2.8783,-1.483,8.0836;-3.6941,-2.0694,7.6238;-3.1834,-1.267,9.1302;-1.6094,-2.3539,8.1287;-1.7755,-3.2258,8.7961;-.7938,-1.7614,8.588;-1.1719,-2.858,6.7532;-1.0217,-1.9901,6.0877;-2.0057,-3.4259,6.3043;.0954,-3.7184,6.7505;.2313,-4.1462,5.7394;-.0373,-4.5812,7.4324;1.3671,-2.9606,7.1333;1.5131,-2.087,6.4729;1.3223,-2.585,8.1706;2.2626,-3.6032,7.049;-3.7108,-1.0496,5.3274;-2.7221,-.2078,7.3018;-1.9385,.4797,7.6464;-7.2143,1.5195,9.1252;-8.1919,2.0368,9.1417;-6.4466,2.2405,9.457;-7.2531,.7,9.8681;-6.8817,.9872,7.7314;-7.7005,.3289,7.3822;-6.8209,1.8342,7.0258;-5.5532,.2289,7.6562;-5.4323,-.1983,6.6433;-5.5547,-.6218,8.3631;-4.3681,1.1527,7.9577;-4.2981,2.269,7.4289;-3.919,.9952,8.9739;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725202262467</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">0.001175611741 0.000264866735 0.029270609360 0.008513931869</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">-0.016561553 -0.000269687 0.000221672 0.000352957 0.000423470 0.000567199 0.000942339 0.001292874 0.001966074 0.002205907 0.002699166 0.003178334 0.003853337 0.004033635 0.004825377 0.005436849 0.005867983 0.006303812 0.007573109 0.008861418 0.010243495 0.011604817 0.013609813 0.016282777 0.019140026 0.021434074 0.021981375 0.024848285 0.027343032 0.032076302 0.033850852 0.035753299 0.037822149 0.038606338 0.041647528 0.044021207 0.045065558 0.046713741 0.048632556 0.050828374 0.051366686 0.052587316 0.052658455 0.053648976 0.054350349 0.055508921 0.058225388 0.058613892 0.059857317 0.061782509 0.069584878 0.072611805 0.073213741 0.075532161 0.077752833 0.078355695 0.079622703 0.080956639 0.082970979 0.089461834 0.093598391 0.098563157 0.099695623 0.101491793 0.108074497 0.111223813 0.112089091 0.114965713 0.115541726 0.129995649 0.130353926 0.137750733 0.139651041 0.140724732 0.146719560 0.153719967 0.160840200 0.168330380 0.174200601 0.177778268 0.178156417 0.183916652 0.198837728 0.203098838 0.214091214 0.218617734 0.221055275 0.242493816 0.252741537 0.260731262 0.303940478 0.313595263 0.360450148 0.375472181 0.413670333 0.460572269 0.494534511 0.518489743 0.574304002 0.617118915 0.628064814 0.645746946 0.690198248 0.737407511 0.743642922 0.757618605 0.764206164 0.774478557 0.777749121 0.786053090 0.787854921 0.793335504 0.794359228 0.807727083 0.813596016 0.817506639 0.821755942 0.837886005 0.839304005 0.855924392 0.858101387 0.872064918 0.891961446 0.899237616 0.905083785 0.910356451 0.911528326 0.917678391 0.923162474 0.975140831 1.356709253 1.442290737</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.04374763" y3="0.01123168" z3="3.95094682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.4342883" y3="0.99702824" z3="3.63318837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.77795132" y3="-0.75815994" z3="3.64552312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.00158213" y3="0.00880071" z3="5.05521758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.33362307" y3="-0.26617066" z3="3.346928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.70959874" y3="-1.23234184" z3="3.72537088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.23355506" y3="-0.37151857" z3="2.24737727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.39261726" y3="0.80139761" z3="3.6558365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.35191446" y3="0.46311924" z3="3.22796801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.12143163" y3="1.75020153" z3="3.15046243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59823941" y3="1.0627552" z3="5.14709542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</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">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01860563" y3="-0.18619523" z3="5.92222497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.86977065" y3="-1.47740014" z3="8.08844204">
                           <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="a17" x3="-3.17198491" y3="-1.26052987" z3="9.13555822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.60114976" y3="-2.34838271" z3="8.13144156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.76737144" y3="-3.22028989" z3="8.79930861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.78418482" y3="-1.75650044" z3="8.58948883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.16668867" y3="-2.8544558" z3="6.75514325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.00696628" y3="-1.98703091" z3="6.08952103">
                           <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="0.09074004" y3="-3.72781828" z3="6.75395193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.22579175" y3="-4.15384122" z3="5.74144899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.05332467" y3="-4.59179984" z3="7.43384198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36840036" y3="-2.98285464" z3="7.14502344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.52301578" y3="-2.10648032" z3="6.48817564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32361345" y3="-2.61227296" z3="8.18419489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25912287" y3="-3.63250221" z3="7.0608228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.70396964" y3="-1.0491519" z3="5.33207779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.71728877" y3="-0.20232579" z3="7.3053036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93490361" y3="0.48709443" z3="7.64883747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.2194742" y3="1.51899251" z3="9.114072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.19767776" y3="2.03500427" z3="9.12271158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.45428897" y3="2.24227789" z3="9.44561086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.26146824" y3="0.70373067" z3="9.86079458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87867877" y3="0.98002267" z3="7.72533188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.69467261" y3="0.31893335" z3="7.37554877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81531347" y3="1.82304409" z3="7.01587054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.54882256" y3="0.22354024" z3="7.66060417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.42356577" y3="-0.20960949" z3="6.65090121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.55224882" y3="-0.62284218" z3="8.37250803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.3656615" y3="1.15059705" z3="7.96122136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.2997719" y3="2.26744167" z3="7.43260184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91665437" y3="0.99515306" z3="8.9777746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0437,.0112,3.9509;.4343,.997,3.6332;.778,-.7582,3.6455;.0016,.0088,5.0552;-1.3336,-.2662,3.3469;-1.7096,-1.2323,3.7254;-1.2336,-.3715,2.2474;-2.3926,.8014,3.6558;-3.3519,.4631,3.228;-2.1214,1.7502,3.1505;-2.5982,1.0628,5.1471;-3.4055,1.8044,5.3144;-1.6988,1.5151,5.6011;-3.0186,-.1862,5.9222;-2.8698,-1.4774,8.0884;-3.6865,-2.0648,7.6319;-3.172,-1.2605,9.1356;-1.6011,-2.3484,8.1314;-1.7674,-3.2203,8.7993;-.7842,-1.7565,8.5895;-1.1667,-2.8545,6.7551;-1.007,-1.987,6.0895;-2.006,-3.4141,6.3042;.0907,-3.7278,6.754;.2258,-4.1538,5.7414;-.0533,-4.5918,7.4338;1.3684,-2.9829,7.145;1.523,-2.1065,6.4882;1.3236,-2.6123,8.1842;2.2591,-3.6325,7.0608;-3.704,-1.0492,5.3321;-2.7173,-.2023,7.3053;-1.9349,.4871,7.6488;-7.2195,1.519,9.1141;-8.1977,2.035,9.1227;-6.4543,2.2423,9.4456;-7.2615,.7037,9.8608;-6.8787,.98,7.7253;-7.6947,.3189,7.3755;-6.8153,1.823,7.0159;-5.5488,.2235,7.6606;-5.4236,-.2096,6.6509;-5.5522,-.6228,8.3725;-4.3657,1.1506,7.9612;-4.2998,2.2674,7.4326;-3.9167,.9952,8.9778;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725206415542</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">0.001744686769 0.000354121892 0.026987046796 0.008517499205</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">-0.016562569 -0.000364408 0.000223483 0.000355719 0.000428692 0.000567054 0.001056871 0.001330016 0.001966238 0.002264776 0.002702899 0.003178421 0.003852666 0.004040833 0.004833235 0.005441375 0.005882362 0.006306890 0.007573265 0.008862214 0.010254793 0.011612736 0.013610541 0.016291252 0.019152909 0.021438419 0.021984407 0.024855302 0.027359992 0.032076268 0.033852441 0.035760646 0.037833135 0.038620421 0.041662892 0.044037005 0.045087030 0.046714026 0.048640834 0.050830094 0.051368559 0.052591562 0.052664274 0.053653554 0.054352223 0.055527537 0.058243496 0.058613995 0.059868467 0.061942446 0.069601512 0.072619331 0.073214332 0.075534207 0.077763833 0.078355902 0.079624172 0.080975482 0.082974282 0.089468302 0.093599693 0.098564224 0.099697407 0.101491797 0.108084669 0.111226480 0.112091063 0.114974447 0.115561828 0.130011867 0.130365010 0.137783994 0.139659335 0.140725910 0.146721110 0.153737436 0.160854140 0.168333376 0.174220285 0.177778815 0.178162146 0.183928539 0.198839583 0.203100610 0.214181572 0.218783686 0.221066490 0.242552168 0.252799288 0.260776949 0.304035947 0.313620817 0.360531406 0.375495142 0.413766381 0.460572042 0.494535812 0.518490796 0.574336850 0.617119054 0.628064735 0.645752078 0.690199434 0.737407638 0.743643018 0.757638305 0.764209008 0.774478888 0.777749179 0.786055687 0.787899343 0.793336909 0.794400644 0.807757006 0.813600339 0.817522854 0.821756099 0.837927519 0.839305216 0.856075583 0.858136937 0.872081813 0.891963251 0.899242058 0.905107406 0.910357472 0.911584744 0.917945018 0.923165984 0.975141291 1.356709801 1.442294789</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.04119703" y3="0.01837121" z3="3.93696832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.42692466" y3="1.00627622" z3="3.61950134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.77307784" y3="-0.74762166" z3="3.62252417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01045693" y3="0.01115393" z3="5.03958677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.33897762" y3="-0.26095723" z3="3.34495831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.71056775" y3="-1.22843894" z3="3.72438181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.25086417" y3="-0.36176626" z3="2.24714429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.39552275" y3="0.80395711" z3="3.66268141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.35672273" y3="0.4658623" z3="3.24110615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.12815718" y3="1.75362345" z3="3.15630311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59291455" y3="1.06288612" z3="5.15442141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.39885198" y3="1.80590675" z3="5.3250989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69052753" y3="1.51162876" z3="5.60356494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01262786" y3="-0.18591861" z3="5.92994237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.86327826" y3="-1.47295972" z3="8.09786313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.68288712" y3="-2.06043516" z3="7.64603207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.16020424" y3="-1.25406567" z3="9.14628683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.5949876" y3="-2.34504079" z3="8.13533849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.75967112" y3="-3.21783231" z3="8.8018817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.77635685" y3="-1.75470939" z3="8.59193751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.16479419" y3="-2.84765342" z3="6.75697376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.99933091" y3="-1.97803903" z3="6.09631562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.0082795" y3="-3.39758758" z3="6.30345037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08714427" y3="-3.73040486" z3="6.75049952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.21984195" y3="-4.15002869" z3="5.73559822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.06446095" y3="-4.59784824" z3="7.42306658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37038936" y3="-3.00066951" z3="7.14821633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.53599695" y3="-2.12297653" z3="6.49731785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32592908" y3="-2.63533157" z3="8.18864322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25366923" y3="-3.65948926" z3="7.06215756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.69595245" y3="-1.05095525" z3="5.34007074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.71286385" y3="-0.19922881" z3="7.31256015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93363729" y3="0.49374727" z3="7.65602046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.22665099" y3="1.52267587" z3="9.10089565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.20661137" y3="2.03571949" z3="9.10139317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.46462058" y3="2.25219685" z3="9.4272854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.26795331" y3="0.71447743" z3="9.85601739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88021138" y3="0.97085011" z3="7.71810234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.69293811" y3="0.30322408" z3="7.37209651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81772144" y3="1.80746809" z3="7.00034834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.54758444" y3="0.21804181" z3="7.66478477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.41703842" y3="-0.22224857" z3="6.65868942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.5509324" y3="-0.62308342" z3="8.38318829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36887406" y3="1.15122234" z3="7.96398629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30608907" y3="2.26645256" z3="7.43186315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91893209" y3="1.00000496" z3="8.98082408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0412,.0184,3.937;.4269,1.0063,3.6195;.7731,-.7476,3.6225;.0105,.0112,5.0396;-1.339,-.261,3.345;-1.7106,-1.2284,3.7244;-1.2509,-.3618,2.2471;-2.3955,.804,3.6627;-3.3567,.4659,3.2411;-2.1282,1.7536,3.1563;-2.5929,1.0629,5.1544;-3.3989,1.8059,5.3251;-1.6905,1.5116,5.6036;-3.0126,-.1859,5.9299;-2.8633,-1.473,8.0979;-3.6829,-2.0604,7.646;-3.1602,-1.2541,9.1463;-1.595,-2.345,8.1353;-1.7597,-3.2178,8.8019;-.7764,-1.7547,8.5919;-1.1648,-2.8477,6.757;-.9993,-1.978,6.0963;-2.0083,-3.3976,6.3035;.0871,-3.7304,6.7505;.2198,-4.15,5.7356;-.0645,-4.5978,7.4231;1.3704,-3.0007,7.1482;1.536,-2.123,6.4973;1.3259,-2.6353,8.1886;2.2537,-3.6595,7.0622;-3.696,-1.051,5.3401;-2.7129,-.1992,7.3126;-1.9336,.4937,7.656;-7.2267,1.5227,9.1009;-8.2066,2.0357,9.1014;-6.4646,2.2522,9.4273;-7.268,.7145,9.856;-6.8802,.9709,7.7181;-7.6929,.3032,7.3721;-6.8177,1.8075,7.0003;-5.5476,.218,7.6648;-5.417,-.2222,6.6587;-5.5509,-.6231,8.3832;-4.3689,1.1512,7.964;-4.3061,2.2665,7.4319;-3.9189,1,8.9808;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725212813593</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">0.001408259134 0.000295821084 0.029352139225 0.008515324184</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">-0.016562598 -0.000299839 0.000238627 0.000356152 0.000432851 0.000567862 0.001119515 0.001363261 0.001966444 0.002315663 0.002706620 0.003178650 0.003860250 0.004064305 0.004837397 0.005443399 0.005906566 0.006306755 0.007574930 0.008863609 0.010263981 0.011615730 0.013611016 0.016314251 0.019169527 0.021450447 0.021985272 0.024862023 0.027379338 0.032076377 0.033853860 0.035767917 0.037841455 0.038629336 0.041696129 0.044058814 0.045133199 0.046713947 0.048651867 0.050833930 0.051369350 0.052601404 0.052670324 0.053675616 0.054366831 0.055535967 0.058255154 0.058615332 0.059876345 0.062152868 0.069622273 0.072623007 0.073214705 0.075536559 0.077782306 0.078355936 0.079624839 0.080990719 0.082979145 0.089470957 0.093601275 0.098564838 0.099697314 0.101492052 0.108103159 0.111234026 0.112095624 0.114986097 0.115578129 0.130028413 0.130377105 0.137825434 0.139667451 0.140728347 0.146725965 0.153753424 0.160868354 0.168333122 0.174227334 0.177779537 0.178164826 0.183941666 0.198841646 0.203108190 0.214217198 0.218884307 0.221076110 0.242552867 0.252852858 0.260863160 0.304105392 0.313628252 0.360660227 0.375530012 0.413887557 0.460571978 0.494537046 0.518490872 0.574450210 0.617123798 0.628064883 0.645758083 0.690217177 0.737410613 0.743642699 0.757657321 0.764224602 0.774479180 0.777748925 0.786064147 0.788046748 0.793338214 0.794408475 0.807822933 0.813600749 0.817529731 0.821756178 0.837935685 0.839307978 0.856226508 0.858144513 0.872091480 0.891964037 0.899254474 0.905136999 0.910359243 0.911585999 0.918232955 0.923200750 0.975153161 1.356709472 1.442294582</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.03650942" y3="0.02847873" z3="3.92033926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.41744755" y3="1.01714061" z3="3.59968894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.76876772" y3="-0.73645595" z3="3.60046685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01295982" y3="0.02203986" z3="5.02433766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.34847437" y3="-0.25287915" z3="3.33689042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.71581987" y3="-1.22097744" z3="3.71885258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.26366365" y3="-0.35602146" z3="2.23559086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.40559697" y3="0.8107881" z3="3.66296483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.36928537" y3="0.47200237" z3="3.24641032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.14276067" y3="1.76195319" z3="3.15745709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59370606" y3="1.06688844" z3="5.15721301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.39872356" y3="1.80910036" z3="5.33516755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68881652" y3="1.51672745" z3="5.6032305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00825786" y3="-0.18285823" z3="5.93400426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.85606944" y3="-1.4685392" z3="8.10328529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.67590302" y3="-2.05656488" z3="7.65327815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.15149802" y3="-1.24978016" z3="9.15179832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.58835976" y3="-2.34136057" z3="8.13953225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7545018" y3="-3.21491962" z3="8.80498417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76869669" y3="-1.7529605" z3="8.59692803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.15900221" y3="-2.84386927" z3="6.76053905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.98410189" y3="-1.97408007" z3="6.10206254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.00616051" y3="-3.38597122" z3="6.30356937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08379423" y3="-3.73825724" z3="6.75511731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.21590274" y3="-4.15503894" z3="5.73835609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.07895753" y3="-4.60729341" z3="7.42367316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.3731647" y3="-3.02200316" z3="7.16067501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54698201" y3="-2.14043642" z3="6.51644486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.33122774" y3="-2.66468371" z3="8.20471471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25236291" y3="-3.68650934" z3="7.07092217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.6900488" y3="-1.05013401" z3="5.34575011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70865914" y3="-0.19435536" z3="7.3175281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93002735" y3="0.49954561" z3="7.66050894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23221215" y3="1.52160882" z3="9.09028169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21311983" y3="2.03257261" z3="9.08399873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.47325243" y3="2.25331504" z3="9.41753242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27612608" y3="0.71647556" z3="9.8477437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87755262" y3="0.9656553" z3="7.71183092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68748447" y3="0.29598759" z3="7.36436446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81271301" y3="1.79946317" z3="6.99185901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.54382573" y3="0.21465828" z3="7.6673158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40875587" y3="-0.22936368" z3="6.66360058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54958044" y3="-0.62358037" z3="8.38873245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36642601" y3="1.14947111" z3="7.9674159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30624896" y3="2.26550525" z3="7.43591088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91869898" y3="0.99997213" z3="8.9850199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0365,.0285,3.9203;.4174,1.0171,3.5997;.7688,-.7365,3.6005;.013,.022,5.0243;-1.3485,-.2529,3.3369;-1.7158,-1.221,3.7189;-1.2637,-.356,2.2356;-2.4056,.8108,3.663;-3.3693,.472,3.2464;-2.1428,1.762,3.1575;-2.5937,1.0669,5.1572;-3.3987,1.8091,5.3352;-1.6888,1.5167,5.6032;-3.0083,-.1829,5.934;-2.8561,-1.4685,8.1033;-3.6759,-2.0566,7.6533;-3.1515,-1.2498,9.1518;-1.5884,-2.3414,8.1395;-1.7545,-3.2149,8.805;-.7687,-1.753,8.5969;-1.159,-2.8439,6.7605;-.9841,-1.9741,6.1021;-2.0062,-3.386,6.3036;.0838,-3.7383,6.7551;.2159,-4.155,5.7384;-.079,-4.6073,7.4237;1.3732,-3.022,7.1607;1.547,-2.1404,6.5164;1.3312,-2.6647,8.2047;2.2524,-3.6865,7.0709;-3.69,-1.0501,5.3458;-2.7087,-.1944,7.3175;-1.93,.4995,7.6605;-7.2322,1.5216,9.0903;-8.2131,2.0326,9.084;-6.4733,2.2533,9.4175;-7.2761,.7165,9.8477;-6.8776,.9657,7.7118;-7.6875,.296,7.3644;-6.8127,1.7995,6.9919;-5.5438,.2147,7.6673;-5.4088,-.2294,6.6636;-5.5496,-.6236,8.3887;-4.3664,1.1495,7.9674;-4.3062,2.2655,7.4359;-3.9187,1,8.985;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725216231134</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">0.001324622124 0.000297407721 0.027965521315 0.008521707480</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">-0.016562274 -0.000220207 0.000239701 0.000355908 0.000432712 0.000572211 0.001124426 0.001359740 0.001966599 0.002320858 0.002707274 0.003178830 0.003873462 0.004108663 0.004839105 0.005442837 0.005930809 0.006306493 0.007578375 0.008865624 0.010265865 0.011614971 0.013612292 0.016335401 0.019176147 0.021463596 0.021985366 0.024867677 0.027389832 0.032077627 0.033855032 0.035772310 0.037843489 0.038634509 0.041739878 0.044068833 0.045180048 0.046713916 0.048659568 0.050836918 0.051372651 0.052608911 0.052672285 0.053711855 0.054406678 0.055543728 0.058263185 0.058617156 0.059897474 0.062293031 0.069638035 0.072626642 0.073214274 0.075538875 0.077804775 0.078357786 0.079624482 0.080994142 0.082982039 0.089471703 0.093601227 0.098565254 0.099699309 0.101492828 0.108121813 0.111242522 0.112105733 0.114995374 0.115584712 0.130043620 0.130384953 0.137846801 0.139675419 0.140732391 0.146726932 0.153765234 0.160887838 0.168336177 0.174227153 0.177780222 0.178167821 0.183970014 0.198841856 0.203118766 0.214229582 0.218987086 0.221081797 0.242568444 0.252914828 0.260920157 0.304194445 0.313646330 0.360717835 0.375545905 0.413990946 0.460572344 0.494540762 0.518492929 0.574501476 0.617131046 0.628067594 0.645791687 0.690271661 0.737417412 0.743651807 0.757661165 0.764251770 0.774479254 0.777749839 0.786073926 0.788256964 0.793338735 0.794411864 0.807858332 0.813601416 0.817536287 0.821760063 0.837935932 0.839320741 0.856296618 0.858145478 0.872112465 0.891965760 0.899268955 0.905154363 0.910364756 0.911587543 0.918440963 0.923220805 0.975157316 1.356709827 1.442294883</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.03244157" y3="0.03806195" z3="3.90383648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.40948044" y3="1.02877079" z3="3.58516244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.76350152" y3="-0.7233762" z3="3.57539083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01715613" y3="0.02644914" z3="5.00751473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.35576022" y3="-0.24438267" z3="3.33070473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.71881308" y3="-1.21388049" z3="3.7130585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.28315344" y3="-0.34188737" z3="2.2311972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.41182968" y3="0.81635714" z3="3.66647242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.37749521" y3="0.4769324" z3="3.25533874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.15392362" y3="1.76885236" z3="3.16050738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59107496" y3="1.06934876" z3="5.16171029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.39392377" y3="1.81242603" z3="5.34546814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68282328" y3="1.51539965" z3="5.60180894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00298079" y3="-0.18162064" z3="5.93799043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.84919676" y3="-1.46450732" z3="8.10855365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.67078623" y3="-2.05311019" z3="7.66193197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.14136571" y3="-1.24370991" z3="9.15783757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.58154775" y3="-2.33727711" z3="8.14221342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.74607471" y3="-3.21019757" z3="8.80927981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.760643" y3="-1.74794235" z3="8.59691045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.15534682" y3="-2.84036747" z3="6.76229192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.97255206" y3="-1.97050951" z3="6.10636725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.0062048" y3="-3.37335124" z3="6.30263327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08052919" y3="-3.7447131" z3="6.75657905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.21440237" y3="-4.15603249" z3="5.7386952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.09171528" y3="-4.61637512" z3="7.41911956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37266436" y3="-3.04152128" z3="7.17293805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55825568" y3="-2.15857617" z3="6.53398426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32668694" y3="-2.68789946" z3="8.2174382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24514235" y3="-3.71447486" z3="7.08594262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68291514" y3="-1.05057994" z3="5.3496612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70307139" y3="-0.19180439" z3="7.32075026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92748601" y3="0.50554311" z3="7.66360804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23674985" y3="1.5228312" z3="9.07950911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21852504" y3="2.03206299" z3="9.06604829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.48016644" y3="2.25882189" z3="9.4036881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.28151314" y3="0.722988" z3="9.84327178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87666475" y3="0.95721382" z3="7.70594278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68386531" y3="0.28279369" z3="7.36038448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81114767" y3="1.78620526" z3="6.97974028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.54110891" y3="0.20882337" z3="7.67153614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40167704" y3="-0.24178099" z3="6.67106578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54708373" y3="-0.62473979" z3="8.39891231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36760359" y3="1.14923486" z3="7.97026981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.31073319" y3="2.26435186" z3="7.43710781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.916707" y3="1.00160559" z3="8.98751455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0324,.0381,3.9038;.4095,1.0288,3.5852;.7635,-.7234,3.5754;.0172,.0264,5.0075;-1.3558,-.2444,3.3307;-1.7188,-1.2139,3.7131;-1.2832,-.3419,2.2312;-2.4118,.8164,3.6665;-3.3775,.4769,3.2553;-2.1539,1.7689,3.1605;-2.5911,1.0693,5.1617;-3.3939,1.8124,5.3455;-1.6828,1.5154,5.6018;-3.003,-.1816,5.938;-2.8492,-1.4645,8.1086;-3.6708,-2.0531,7.6619;-3.1414,-1.2437,9.1578;-1.5815,-2.3373,8.1422;-1.7461,-3.2102,8.8093;-.7606,-1.7479,8.5969;-1.1553,-2.8404,6.7623;-.9726,-1.9705,6.1064;-2.0062,-3.3734,6.3026;.0805,-3.7447,6.7566;.2144,-4.156,5.7387;-.0917,-4.6164,7.4191;1.3727,-3.0415,7.1729;1.5583,-2.1586,6.534;1.3267,-2.6879,8.2174;2.2451,-3.7145,7.0859;-3.6829,-1.0506,5.3497;-2.7031,-.1918,7.3208;-1.9275,.5055,7.6636;-7.2367,1.5228,9.0795;-8.2185,2.0321,9.066;-6.4802,2.2588,9.4037;-7.2815,.723,9.8433;-6.8767,.9572,7.7059;-7.6839,.2828,7.3604;-6.8111,1.7862,6.9797;-5.5411,.2088,7.6715;-5.4017,-.2418,6.6711;-5.5471,-.6247,8.3989;-4.3676,1.1492,7.9703;-4.3107,2.2644,7.4371;-3.9167,1.0016,8.9875;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725218150706</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">0.001498747304 0.000255758632 0.029008636130 0.008522283655</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">-0.016561961 -0.000227577 0.000257602 0.000355735 0.000440699 0.000579726 0.001127312 0.001364502 0.001967168 0.002320335 0.002708604 0.003181363 0.003892444 0.004171558 0.004842722 0.005442558 0.005951053 0.006306966 0.007586955 0.008866528 0.010266849 0.011614583 0.013616347 0.016351790 0.019178509 0.021471986 0.021988879 0.024874084 0.027392918 0.032084450 0.033855811 0.035776451 0.037846748 0.038645042 0.041798422 0.044068862 0.045218979 0.046714510 0.048661676 0.050838868 0.051381394 0.052612214 0.052672301 0.053742771 0.054462076 0.055544574 0.058265271 0.058618672 0.059907710 0.062365146 0.069638640 0.072627016 0.073214059 0.075542498 0.077815692 0.078358859 0.079624560 0.080997320 0.082983277 0.089479550 0.093602429 0.098565279 0.099704183 0.101494767 0.108127755 0.111251261 0.112116393 0.115000116 0.115584880 0.130048269 0.130385143 0.137857159 0.139679758 0.140743424 0.146730463 0.153766391 0.160894961 0.168339402 0.174231120 0.177780165 0.178168080 0.183981913 0.198844164 0.203130362 0.214232588 0.219010825 0.221090265 0.242576172 0.252942517 0.260942654 0.304212052 0.313652707 0.360762871 0.375550314 0.414050819 0.460583465 0.494544232 0.518510144 0.574517106 0.617144026 0.628071423 0.645850162 0.690314297 0.737430745 0.743674365 0.757662239 0.764277790 0.774481793 0.777752901 0.786083143 0.788528848 0.793339316 0.794414665 0.807883557 0.813601694 0.817542820 0.821760228 0.837948535 0.839335434 0.856351885 0.858146843 0.872118778 0.891965817 0.899284435 0.905158213 0.910370296 0.911619932 0.918496290 0.923242871 0.975158229 1.356715772 1.442297540</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.02532365" y3="0.04346716" z3="3.88462482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.39937073" y3="1.03419672" z3="3.56150511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.75310674" y3="-0.71872405" z3="3.5497269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.02006951" y3="0.03229018" z3="4.98837298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.36782678" y3="-0.23794934" z3="3.32256999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.72781888" y3="-1.20791935" z3="3.70663316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.3004812" y3="-0.33620767" z3="2.22004372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.4204795" y3="0.82259989" z3="3.66909291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.38954872" y3="0.48554158" z3="3.26482368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16537409" y3="1.77648055" z3="3.16468231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.5884083" y3="1.07125371" z3="5.1664903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.38975589" y3="1.8146081" z3="5.35746296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67698291" y3="1.51715013" z3="5.60322187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.99688089" y3="-0.18015485" z3="5.94372942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.84300659" y3="-1.46099703" z3="8.11556662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.66511184" y3="-2.04951523" z3="7.67014617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.13406682" y3="-1.24000224" z3="9.16491401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.57626901" y3="-2.33558811" z3="8.14808265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.74374502" y3="-3.21085529" z3="8.81031988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75535781" y3="-1.75080038" z3="8.60699341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14903338" y3="-2.83438331" z3="6.76742114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.95900349" y3="-1.96262705" z3="6.11536965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.00303287" y3="-3.35938549" z3="6.30353497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.07977293" y3="-3.74821224" z3="6.76033592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.21264839" y3="-4.15507139" z3="5.73937503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.10264017" y3="-4.62231618" z3="7.41698489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37767623" y3="-3.05945048" z3="7.18533795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.57068934" y3="-2.17186069" z3="6.5550653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.33316602" y3="-2.7169081" z3="8.23400616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24640253" y3="-3.73695818" z3="7.09204683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.67487913" y3="-1.05132868" z3="5.35667579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69866555" y3="-0.18809839" z3="7.32720932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92394394" y3="0.51019863" z3="7.67010185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24295246" y3="1.51985935" z3="9.06918733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.22556935" y3="2.02719883" z3="9.05045265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.48921651" y3="2.25670243" z3="9.39676726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29068624" y3="0.72072295" z3="9.83246999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87456452" y3="0.95444931" z3="7.69842062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.67894889" y3="0.27888289" z3="7.34949581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.80704855" y3="1.78272799" z3="6.97263657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.53767931" y3="0.20839777" z3="7.67056227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.39329364" y3="-0.24230344" z3="6.67131369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54616078" y3="-0.62451067" z3="8.39774427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36561934" y3="1.14896984" z3="7.97341166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30893985" y3="2.2649518" z3="7.44150146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91920267" y3="1.00193427" z3="8.99145696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0253,.0435,3.8846;.3994,1.0342,3.5615;.7531,-.7187,3.5497;.0201,.0323,4.9884;-1.3678,-.2379,3.3226;-1.7278,-1.2079,3.7066;-1.3005,-.3362,2.22;-2.4205,.8226,3.6691;-3.3895,.4855,3.2648;-2.1654,1.7765,3.1647;-2.5884,1.0713,5.1665;-3.3898,1.8146,5.3575;-1.677,1.5172,5.6032;-2.9969,-.1802,5.9437;-2.843,-1.461,8.1156;-3.6651,-2.0495,7.6701;-3.1341,-1.24,9.1649;-1.5763,-2.3356,8.1481;-1.7437,-3.2109,8.8103;-.7554,-1.7508,8.607;-1.149,-2.8344,6.7674;-.959,-1.9626,6.1154;-2.003,-3.3594,6.3035;.0798,-3.7482,6.7603;.2126,-4.1551,5.7394;-.1026,-4.6223,7.417;1.3777,-3.0595,7.1853;1.5707,-2.1719,6.5551;1.3332,-2.7169,8.234;2.2464,-3.737,7.092;-3.6749,-1.0513,5.3567;-2.6987,-.1881,7.3272;-1.9239,.5102,7.6701;-7.243,1.5199,9.0692;-8.2256,2.0272,9.0505;-6.4892,2.2567,9.3968;-7.2907,.7207,9.8325;-6.8746,.9544,7.6984;-7.6789,.2789,7.3495;-6.807,1.7827,6.9726;-5.5377,.2084,7.6706;-5.3933,-.2423,6.6713;-5.5462,-.6245,8.3977;-4.3656,1.149,7.9734;-4.3089,2.265,7.4415;-3.9192,1.0019,8.9915;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725216450862</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">0.001623115320 0.000292861560 0.026486643214 0.008522392051</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">-0.016561812 -0.000231687 0.000258011 0.000355844 0.000449106 0.000599183 0.001127185 0.001389701 0.001969052 0.002320664 0.002709892 0.003185702 0.003904536 0.004249032 0.004846018 0.005442315 0.005969225 0.006308666 0.007600303 0.008870022 0.010267171 0.011615979 0.013619936 0.016357896 0.019178441 0.021476268 0.021995149 0.024880886 0.027392827 0.032099991 0.033856673 0.035781273 0.037848220 0.038663209 0.041861073 0.044069690 0.045239694 0.046714773 0.048661787 0.050840667 0.051391164 0.052613372 0.052673140 0.053765945 0.054539746 0.055545514 0.058270890 0.058620908 0.059933277 0.062388275 0.069642193 0.072628582 0.073214045 0.075552886 0.077821013 0.078358690 0.079624141 0.080999599 0.082985993 0.089494960 0.093604741 0.098565491 0.099707244 0.101495979 0.108131367 0.111257837 0.112133917 0.115002785 0.115586574 0.130052601 0.130385327 0.137863062 0.139684898 0.140754036 0.146731418 0.153767278 0.160907116 0.168341523 0.174242553 0.177780291 0.178168220 0.183994761 0.198858162 0.203166265 0.214239109 0.219055320 0.221097344 0.242598720 0.253023184 0.260949596 0.304241936 0.313672076 0.360777788 0.375552039 0.414107766 0.460598395 0.494555306 0.518536199 0.574518836 0.617154911 0.628074361 0.645960379 0.690371460 0.737443452 0.743729671 0.757662972 0.764296875 0.774486699 0.777764890 0.786096354 0.788809669 0.793340547 0.794419841 0.807889697 0.813602159 0.817553357 0.821761488 0.837961190 0.839380036 0.856381670 0.858149938 0.872126639 0.891966243 0.899311866 0.905159752 0.910393827 0.911623033 0.918528283 0.923242954 0.975162354 1.356718474 1.442297850</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.01936298" y3="0.05076498" z3="3.86767278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.39122296" y3="1.04362626" z3="3.55039161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.74646191" y3="-0.70783825" z3="3.52370424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.019441" y3="0.0321364" z3="4.97159399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.37719885" y3="-0.22858717" z3="3.31268796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.73517572" y3="-1.20001467" z3="3.6945375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.31971634" y3="-0.31970091" z3="2.21116904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.4285412" y3="0.83023786" z3="3.66993919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.3999584" y3="0.49324427" z3="3.26992764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.17770184" y3="1.78576186" z3="3.16618526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58713544" y3="1.07521339" z3="5.16907477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.38556393" y3="1.81941962" z3="5.36732189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6719947" y3="1.51677402" z3="5.59972776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.99216518" y3="-0.1779757" z3="5.94551524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.83652105" y3="-1.45782294" z3="8.11788993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.65875477" y3="-2.0470357" z3="7.67366021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.12687418" y3="-1.23609395" z3="9.16729143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.56970418" y3="-2.33157747" z3="8.15020196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73620676" y3="-3.20590009" z3="8.81540401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7476869" y3="-1.74459965" z3="8.6066438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14339021" y3="-2.83211445" z3="6.76912245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.94346189" y3="-1.96083193" z3="6.12026505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.99960668" y3="-3.34844597" z3="6.3008288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.07790468" y3="-3.75566204" z3="6.76499169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.2156943" y3="-4.15706895" z3="5.74380157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.11497283" y3="-4.6321009" z3="7.4154204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37692082" y3="-3.07829656" z3="7.20287813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.58266608" y3="-2.18963661" z3="6.57811835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32683653" y3="-2.73863389" z3="8.25204944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23980033" y3="-3.76344482" z3="7.11460892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.66865495" y3="-1.05052185" z3="5.35808789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69284355" y3="-0.18579117" z3="7.32849365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92095402" y3="0.51535537" z3="7.671856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24600616" y3="1.51901713" z3="9.06147052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.22915963" y3="2.02511179" z3="9.03737627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.49438028" y3="2.25889868" z3="9.38833335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29476742" y3="0.72265904" z3="9.82868643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87281352" y3="0.9480853" z3="7.69370118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.6749768" y3="0.26952653" z3="7.34470227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.8039416" y3="1.77381706" z3="6.96409541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.53491757" y3="0.20359306" z3="7.67359068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.38712612" y3="-0.25251555" z3="6.67665525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54372065" y3="-0.62595488" z3="8.40575334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36594667" y3="1.14878923" z3="7.97575234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.31195931" y3="2.26442388" z3="7.44326732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91578108" y3="1.00216654" z3="8.99344131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0194,.0508,3.8677;.3912,1.0436,3.5504;.7465,-.7078,3.5237;.0194,.0321,4.9716;-1.3772,-.2286,3.3127;-1.7352,-1.2,3.6945;-1.3197,-.3197,2.2112;-2.4285,.8302,3.6699;-3.4,.4932,3.2699;-2.1777,1.7858,3.1662;-2.5871,1.0752,5.1691;-3.3856,1.8194,5.3673;-1.672,1.5168,5.5997;-2.9922,-.178,5.9455;-2.8365,-1.4578,8.1179;-3.6588,-2.047,7.6737;-3.1269,-1.2361,9.1673;-1.5697,-2.3316,8.1502;-1.7362,-3.2059,8.8154;-.7477,-1.7446,8.6066;-1.1434,-2.8321,6.7691;-.9435,-1.9608,6.1203;-1.9996,-3.3484,6.3008;.0779,-3.7557,6.765;.2157,-4.1571,5.7438;-.115,-4.6321,7.4154;1.3769,-3.0783,7.2029;1.5827,-2.1896,6.5781;1.3268,-2.7386,8.252;2.2398,-3.7634,7.1146;-3.6687,-1.0505,5.3581;-2.6928,-.1858,7.3285;-1.921,.5154,7.6719;-7.246,1.519,9.0615;-8.2292,2.0251,9.0374;-6.4944,2.2589,9.3883;-7.2948,.7227,9.8287;-6.8728,.9481,7.6937;-7.675,.2695,7.3447;-6.8039,1.7738,6.9641;-5.5349,.2036,7.6736;-5.3871,-.2525,6.6767;-5.5437,-.626,8.4058;-4.3659,1.1488,7.9758;-4.312,2.2644,7.4433;-3.9158,1.0022,8.9934;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725215496856</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">0.001554778684 0.000249836108 0.028377096742 0.008593561635</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">-0.016561533 -0.000145997 0.000266091 0.000356002 0.000452026 0.000600605 0.001126983 0.001398527 0.001971380 0.002320852 0.002711459 0.003191444 0.003919168 0.004296345 0.004851282 0.005441958 0.005976609 0.006311682 0.007610778 0.008875198 0.010270982 0.011614849 0.013625119 0.016361653 0.019178691 0.021478760 0.021999748 0.024883782 0.027392700 0.032118651 0.033857290 0.035786879 0.037851568 0.038688585 0.041925518 0.044075471 0.045247443 0.046714909 0.048661913 0.050842558 0.051407152 0.052614881 0.052674831 0.053780080 0.054599781 0.055545814 0.058290205 0.058622323 0.059939221 0.062399348 0.069649723 0.072628617 0.073213927 0.075563263 0.077821454 0.078358962 0.079624045 0.081000799 0.082986608 0.089507833 0.093613167 0.098565791 0.099710572 0.101497242 0.108131533 0.111262235 0.112146772 0.115003210 0.115592668 0.130053396 0.130387497 0.137865249 0.139687461 0.140775398 0.146734071 0.153770960 0.160910222 0.168342453 0.174256405 0.177780948 0.178169535 0.183996103 0.198871252 0.203185727 0.214262910 0.219068278 0.221101808 0.242637402 0.253053813 0.260953757 0.304244700 0.313677709 0.360797213 0.375551957 0.414141705 0.460638109 0.494563475 0.518581454 0.574535541 0.617159824 0.628076458 0.646096327 0.690389342 0.737456782 0.743778898 0.757663071 0.764305526 0.774491953 0.777775356 0.786106486 0.789122285 0.793341125 0.794435138 0.807891969 0.813602447 0.817564410 0.821761529 0.837984636 0.839412461 0.856403678 0.858150233 0.872128070 0.891967222 0.899327293 0.905160311 0.910407813 0.911639496 0.918528997 0.923243218 0.975165392 1.356722417 1.442298088</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.01038516" y3="0.05324424" z3="3.84703969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.38147266" y3="1.04628918" z3="3.52765395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.73229498" y3="-0.70681109" z3="3.49532714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.02029546" y3="0.03229157" z3="4.95057539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.39090387" y3="-0.2214454" z3="3.30229689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.74745446" y3="-1.19349608" z3="3.68404719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.34025016" y3="-0.3104586" z3="2.19867877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.43638416" y3="0.83844618" z3="3.67179763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.41179739" y3="0.50650546" z3="3.27879111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.18660217" y3="1.79543104" z3="3.17051665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58284613" y3="1.07738844" z3="5.17290324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37870197" y3="1.82295065" z3="5.37904507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.66369196" y3="1.51657401" z3="5.59991647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.98676408" y3="-0.1763917" z3="5.94866221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.83204912" y3="-1.4556558" z3="8.12162288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.65481891" y3="-2.04465789" z3="7.67774743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.12219357" y3="-1.23321951" z3="9.17108478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.56602083" y3="-2.33107449" z3="8.15468435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73619189" y3="-3.20769754" z3="8.81456457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.74555799" y3="-1.74828183" z3="8.61696981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.13586033" y3="-2.82701544" z3="6.77388358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.92893838" y3="-1.95376833" z3="6.12877461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.99336254" y3="-3.33683403" z3="6.29999077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.07993494" y3="-3.75797215" z3="6.77057745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.21998865" y3="-4.15408331" z3="5.7465035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.12314073" y3="-4.63747734" z3="7.41399862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38149373" y3="-3.0935144" z3="7.22140462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.59509725" y3="-2.20008817" z3="6.60593201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32789772" y3="-2.76454355" z3="8.27385799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24139735" y3="-3.7821953" z3="7.13018179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.6630332" y3="-1.04915915" z3="5.36145813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68864094" y3="-0.18364309" z3="7.33188288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.91730722" y3="0.51797663" z3="7.67555244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24961313" y3="1.51531638" z3="9.05437404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.23321441" y3="2.02021665" z3="9.02709605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.49976485" y3="2.2553869" z3="9.38387788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30053222" y3="0.71892298" z3="9.8205315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87090217" y3="0.94543434" z3="7.68820444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.67094317" y3="0.26580365" z3="7.33680343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.80127378" y3="1.77112863" z3="6.95946044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.53173626" y3="0.20332192" z3="7.67182264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.38029613" y3="-0.25128412" z3="6.675376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54208034" y3="-0.62658209" z3="8.40246345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36413548" y3="1.14855011" z3="7.97769623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.3101442" y3="2.2649587" z3="7.4466933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91707854" y3="1.00166898" z3="8.99556525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0104,.0532,3.847;.3815,1.0463,3.5277;.7323,-.7068,3.4953;.0203,.0323,4.9506;-1.3909,-.2214,3.3023;-1.7475,-1.1935,3.684;-1.3403,-.3105,2.1987;-2.4364,.8384,3.6718;-3.4118,.5065,3.2788;-2.1866,1.7954,3.1705;-2.5828,1.0774,5.1729;-3.3787,1.823,5.379;-1.6637,1.5166,5.5999;-2.9868,-.1764,5.9487;-2.832,-1.4557,8.1216;-3.6548,-2.0447,7.6777;-3.1222,-1.2332,9.1711;-1.566,-2.3311,8.1547;-1.7362,-3.2077,8.8146;-.7456,-1.7483,8.617;-1.1359,-2.827,6.7739;-.9289,-1.9538,6.1288;-1.9934,-3.3368,6.3;.0799,-3.758,6.7706;.22,-4.1541,5.7465;-.1231,-4.6375,7.414;1.3815,-3.0935,7.2214;1.5951,-2.2001,6.6059;1.3279,-2.7645,8.2739;2.2414,-3.7822,7.1302;-3.663,-1.0492,5.3615;-2.6886,-.1836,7.3319;-1.9173,.518,7.6756;-7.2496,1.5153,9.0544;-8.2332,2.0202,9.0271;-6.4998,2.2554,9.3839;-7.3005,.7189,9.8205;-6.8709,.9454,7.6882;-7.6709,.2658,7.3368;-6.8013,1.7711,6.9595;-5.5317,.2033,7.6718;-5.3803,-.2513,6.6754;-5.5421,-.6266,8.4025;-4.3641,1.1486,7.9777;-4.3101,2.265,7.4467;-3.9171,1.0017,8.9956;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725212799165</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">0.001121397717 0.000221685740 0.027704330715 0.008533465493</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">-0.016561454 -0.000078517 0.000253545 0.000356294 0.000457204 0.000601202 0.001127537 0.001410162 0.001972789 0.002322096 0.002712629 0.003199478 0.003927159 0.004308123 0.004856462 0.005441652 0.005981098 0.006313857 0.007618205 0.008883595 0.010272079 0.011615093 0.013626947 0.016362382 0.019178928 0.021479624 0.022000879 0.024883972 0.027392775 0.032129753 0.033857784 0.035792392 0.037853906 0.038704820 0.041959887 0.044077234 0.045249335 0.046714930 0.048662133 0.050844259 0.051413067 0.052615005 0.052675000 0.053787594 0.054638470 0.055546681 0.058292049 0.058623949 0.059957892 0.062403369 0.069656190 0.072630244 0.073214122 0.075571884 0.077822532 0.078360838 0.079623690 0.081002834 0.082988315 0.089516864 0.093617404 0.098566751 0.099711512 0.101497122 0.108131846 0.111264844 0.112156319 0.115003918 0.115597496 0.130055100 0.130391273 0.137867977 0.139690793 0.140780397 0.146734670 0.153771240 0.160914369 0.168342681 0.174265064 0.177781168 0.178169613 0.183999250 0.198886386 0.203211624 0.214270474 0.219104106 0.221111891 0.242657132 0.253100663 0.260956927 0.304255715 0.313686544 0.360799086 0.375551938 0.414164103 0.460644942 0.494569202 0.518600883 0.574567826 0.617163277 0.628076832 0.646205394 0.690420360 0.737463168 0.743811179 0.757663567 0.764307673 0.774494428 0.777786816 0.786111050 0.789273618 0.793342129 0.794443131 0.807893376 0.813602925 0.817576067 0.821762295 0.837991808 0.839434116 0.856404583 0.858159435 0.872134381 0.891967186 0.899354389 0.905160562 0.910422223 0.911643965 0.918536314 0.923258366 0.975169231 1.356722578 1.442298241</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.01798436" y3="0.04814248" z3="3.86660194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.39100327" y3="1.04033258" z3="3.54741383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.74326043" y3="-0.71234076" z3="3.52303147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01904988" y3="0.03062835" z3="4.97026292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.37885366" y3="-0.22937753" z3="3.31201109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.73763913" y3="-1.20052783" z3="3.69397126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.32025709" y3="-0.32155289" z3="2.20961609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.42819753" y3="0.83075267" z3="3.66986525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.40022237" y3="0.49598461" z3="3.27052491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.17577097" y3="1.78621854" z3="3.16698544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58596789" y3="1.07466187" z3="5.16903886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.38428131" y3="1.81923661" z3="5.3675245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67064381" y3="1.51644209" z3="5.6005818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.99225871" y3="-0.1781869" z3="5.94516256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.83782015" y3="-1.45868174" z3="8.11729897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.65998208" y3="-2.04755262" z3="7.67229207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.12888175" y3="-1.23702723" z3="9.16660161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.57124667" y3="-2.3331557" z3="8.15060393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73949404" y3="-3.20851519" z3="8.81306591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75046079" y3="-1.74810373" z3="8.61017618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14253704" y3="-2.83161545" z3="6.77002556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.94380501" y3="-1.95957183" z3="6.12129515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.99782377" y3="-3.34929406" z3="6.30106695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.07998048" y3="-3.75355528" z3="6.76585688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.2177789" y3="-4.15500049" z3="5.74395861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.11251883" y3="-4.63023304" z3="7.41596492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37853612" y3="-3.07578763" z3="7.20441455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.58246292" y3="-2.18600118" z3="6.58086749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32807737" y3="-2.73841067" z3="8.25427865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24278262" y3="-3.75903531" z3="7.11429093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.66955612" y3="-1.0498953" z3="5.35767182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6935529" y3="-0.18634008" z3="7.32831315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92077384" y3="0.51379518" z3="7.67175374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24539548" y3="1.51770065" z3="9.06292303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.22837167" y3="2.02406912" z3="9.04036203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.49333739" y3="2.25623949" z3="9.39110437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29438089" y3="0.71983566" z3="9.82793338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87274438" y3="0.94984204" z3="7.6941058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.67521566" y3="0.2722673" z3="7.34424461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.80424616" y3="1.77692513" z3="6.96657804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.53491831" y3="0.20543595" z3="7.67157461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.38751551" y3="-0.24774961" z3="6.67369946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54393676" y3="-0.6258168" z3="8.40104675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36519305" y3="1.14882677" z3="7.97526498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.3100555" y3="2.26487963" z3="7.44365962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91702894" y3="1.00156834" z3="8.99300256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.018,.0481,3.8666;.391,1.0403,3.5474;.7433,-.7123,3.523;.019,.0306,4.9703;-1.3789,-.2294,3.312;-1.7376,-1.2005,3.694;-1.3203,-.3216,2.2096;-2.4282,.8308,3.6699;-3.4002,.496,3.2705;-2.1758,1.7862,3.167;-2.586,1.0747,5.169;-3.3843,1.8192,5.3675;-1.6706,1.5164,5.6006;-2.9923,-.1782,5.9452;-2.8378,-1.4587,8.1173;-3.66,-2.0476,7.6723;-3.1289,-1.237,9.1666;-1.5712,-2.3332,8.1506;-1.7395,-3.2085,8.8131;-.7505,-1.7481,8.6102;-1.1425,-2.8316,6.77;-.9438,-1.9596,6.1213;-1.9978,-3.3493,6.3011;.08,-3.7536,6.7659;.2178,-4.155,5.744;-.1125,-4.6302,7.416;1.3785,-3.0758,7.2044;1.5825,-2.186,6.5809;1.3281,-2.7384,8.2543;2.2428,-3.759,7.1143;-3.6696,-1.0499,5.3577;-2.6936,-.1863,7.3283;-1.9208,.5138,7.6718;-7.2454,1.5177,9.0629;-8.2284,2.0241,9.0404;-6.4933,2.2562,9.3911;-7.2944,.7198,9.8279;-6.8727,.9498,7.6941;-7.6752,.2723,7.3442;-6.8042,1.7769,6.9666;-5.5349,.2054,7.6716;-5.3875,-.2477,6.6737;-5.5439,-.6258,8.401;-4.3652,1.1488,7.9753;-4.3101,2.2649,7.4437;-3.917,1.0016,8.993;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725219379048</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">0.000256870373 0.000070122987 0.019359108656 0.008544975607</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001751856374 0.001167904249</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.016562288 -0.000804618 0.000061380 0.000355825 0.000459577 0.000599066 0.001124270 0.001431923 0.001973494 0.002326957 0.002713768 0.003203957 0.003859310 0.004259915 0.004849817 0.005441713 0.005992317 0.006326598 0.007627927 0.008944969 0.010270682 0.011613941 0.013612929 0.016358713 0.019179345 0.021478519 0.021999405 0.024879025 0.027396122 0.032175813 0.033859367 0.035817042 0.037853850 0.038737437 0.042080829 0.044082766 0.045243057 0.046714420 0.048662277 0.050853247 0.051437591 0.052621330 0.052668938 0.053812711 0.054780657 0.055551186 0.058240901 0.058645386 0.060029817 0.062379856 0.069656406 0.072631854 0.073216099 0.075619481 0.077822455 0.078364253 0.079624208 0.081003883 0.083004244 0.089563757 0.093618790 0.098569220 0.099711741 0.101495370 0.108133534 0.111273236 0.112195488 0.115006319 0.115623472 0.130062363 0.130416530 0.137876464 0.139702601 0.140775180 0.146737673 0.153759350 0.160928359 0.168341660 0.174307863 0.177779957 0.178164865 0.184004378 0.198930527 0.203374599 0.214305222 0.219182309 0.221111450 0.242755740 0.253334300 0.260957488 0.304268658 0.313704090 0.360792110 0.375551919 0.414216199 0.460651986 0.494587209 0.518650591 0.574641779 0.617180440 0.628079364 0.646481782 0.690529780 0.737478681 0.743891941 0.757665065 0.764312776 0.774500008 0.777825154 0.786123014 0.789637098 0.793355525 0.794454334 0.807898415 0.813603624 0.817598902 0.821763212 0.838010815 0.839503144 0.856401663 0.858178229 0.872140987 0.891969870 0.899432033 0.905163621 0.910470589 0.911640897 0.918554162 0.923304266 0.975180394 1.356723044 1.442304704</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.01517804" y3="0.03563994" z3="3.85484555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.39414007" y3="1.02466381" z3="3.53344646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.73390053" y3="-0.73074162" z3="3.51013007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01930867" y3="0.02026521" z3="4.95893383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.38528684" y3="-0.23306178" z3="3.30604826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.74863826" y3="-1.20246529" z3="3.68819102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.33365633" y3="-0.3231013" z3="2.20451678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.42727696" y3="0.83321283" z3="3.66926169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.40202421" y3="0.50518137" z3="3.26906433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.1698239" y3="1.78861897" z3="3.16851107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58178648" y3="1.07461149" z3="5.16981737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37489049" y3="1.82344567" z3="5.37149117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.66311416" y3="1.508589" z3="5.60031229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.99305746" y3="-0.17888978" z3="5.94291486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.84519719" y3="-1.46583647" z3="8.11106405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.66360786" y3="-2.05320218" z3="7.6579938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.14421671" y3="-1.24759266" z3="9.15859046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.5785138" y3="-2.33959807" z3="8.15093409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.75080609" y3="-3.21766828" z3="8.80972171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76070228" y3="-1.75500125" z3="8.61821634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.13925217" y3="-2.831845" z3="6.77096772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.94190195" y3="-1.95668617" z3="6.12656222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.98860046" y3="-3.35293489" z3="6.29568322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08882197" y3="-3.74637631" z3="6.77113078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23536772" y3="-4.1431618" z3="5.74948028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.10139267" y3="-4.6259089" z3="7.41813569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38160672" y3="-3.06218584" z3="7.21763401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.58559103" y3="-2.17089411" z3="6.59646102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32475357" y3="-2.72606934" z3="8.26810366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24879877" y3="-3.74178775" z3="7.1310875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.67251544" y3="-1.04693065" z3="5.35238179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69474778" y3="-0.19223599" z3="7.3257363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92121217" y3="0.50536086" z3="7.67253663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24234509" y3="1.5108815" z3="9.07290554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.22412638" y3="2.01967432" z3="9.058339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.48825254" y3="2.2430999" z3="9.41045994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29229657" y3="0.70318579" z3="9.82738203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87253331" y3="0.96034021" z3="7.69643517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.67707742" y3="0.28970705" z3="7.33872994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.80232911" y3="1.79628423" z3="6.97936229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.53668657" y3="0.21298725" z3="7.66338072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.39145553" y3="-0.23086291" z3="6.66074441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54601835" y3="-0.62559178" z3="8.3847564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36525988" y3="1.15099236" z3="7.97497912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30303167" y3="2.26831499" z3="7.44811441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91780181" y3="0.99602962" z3="8.99239326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0152,.0356,3.8548;.3941,1.0247,3.5334;.7339,-.7307,3.5101;.0193,.0203,4.9589;-1.3853,-.2331,3.306;-1.7486,-1.2025,3.6882;-1.3337,-.3231,2.2045;-2.4273,.8332,3.6693;-3.402,.5052,3.2691;-2.1698,1.7886,3.1685;-2.5818,1.0746,5.1698;-3.3749,1.8234,5.3715;-1.6631,1.5086,5.6003;-2.9931,-.1789,5.9429;-2.8452,-1.4658,8.1111;-3.6636,-2.0532,7.658;-3.1442,-1.2476,9.1586;-1.5785,-2.3396,8.1509;-1.7508,-3.2177,8.8097;-.7607,-1.755,8.6182;-1.1393,-2.8318,6.771;-.9419,-1.9567,6.1266;-1.9886,-3.3529,6.2957;.0888,-3.7464,6.7711;.2354,-4.1432,5.7495;-.1014,-4.6259,7.4181;1.3816,-3.0622,7.2176;1.5856,-2.1709,6.5965;1.3248,-2.7261,8.2681;2.2488,-3.7418,7.1311;-3.6725,-1.0469,5.3524;-2.6947,-.1922,7.3257;-1.9212,.5054,7.6725;-7.2423,1.5109,9.0729;-8.2241,2.0197,9.0583;-6.4883,2.2431,9.4105;-7.2923,.7032,9.8274;-6.8725,.9603,7.6964;-7.6771,.2897,7.3387;-6.8023,1.7963,6.9794;-5.5367,.213,7.6634;-5.3915,-.2309,6.6607;-5.546,-.6256,8.3848;-4.3653,1.151,7.975;-4.303,2.2683,7.4481;-3.9178,.996,8.9924;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725214227979</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">0.002100872548 0.000350558443 0.030443240677 0.008500543815</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">-0.016563262 -0.000004989 0.000053207 0.000356496 0.000463052 0.000653654 0.001124459 0.001439190 0.001974422 0.002330228 0.002713510 0.003205739 0.003865808 0.004262364 0.004852008 0.005441861 0.005994129 0.006327011 0.007630318 0.008950217 0.010271400 0.011622955 0.013613462 0.016359148 0.019184396 0.021479014 0.021999698 0.024882558 0.027396846 0.032181298 0.033859649 0.035822311 0.037856113 0.038750210 0.042151882 0.044089392 0.045247656 0.046715260 0.048662344 0.050858538 0.051452542 0.052622078 0.052668875 0.053823289 0.054813420 0.055557082 0.058242976 0.058646418 0.060029329 0.062382787 0.069672834 0.072633389 0.073217066 0.075620755 0.077823337 0.078364955 0.079629135 0.081006895 0.083005549 0.089563972 0.093630243 0.098569375 0.099712259 0.101495873 0.108135896 0.111281112 0.112204187 0.115006496 0.115636407 0.130064102 0.130417443 0.137880449 0.139705310 0.140782691 0.146737817 0.153759740 0.160928886 0.168342341 0.174325608 0.177780695 0.178170666 0.184006164 0.198946901 0.203376516 0.214362678 0.219185240 0.221114337 0.242774763 0.253342648 0.260962261 0.304269660 0.313704104 0.360823111 0.375555594 0.414264928 0.460703723 0.494587819 0.518715837 0.574658389 0.617196201 0.628079941 0.646760902 0.690596317 0.737492736 0.743909888 0.757666327 0.764329664 0.774501503 0.777829696 0.786123574 0.790044971 0.793417720 0.794468040 0.807898758 0.813604172 0.817623628 0.821771090 0.838039288 0.839507071 0.856409213 0.858181127 0.872156518 0.891970917 0.899436876 0.905174420 0.910470924 0.911642154 0.918555159 0.923305159 0.975182449 1.356743230 1.442359279</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.01637978" y3="0.02434664" z3="3.86289933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.40272626" y3="1.01163915" z3="3.54454016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.73348113" y3="-0.74468477" z3="3.52122052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01435862" y3="0.00657369" z3="4.96638602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.38288576" y3="-0.23587947" z3="3.30447071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.75340233" y3="-1.20405094" z3="3.68280183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.32183095" y3="-0.32550572" z3="2.20109101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.42114627" y3="0.83404503" z3="3.66465511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.39601536" y3="0.51239779" z3="3.26229822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.15675393" y3="1.78904694" z3="3.16708463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.57960198" y3="1.07235115" z3="5.16453984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37313037" y3="1.82203099" z3="5.36381854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.66189712" y3="1.5061894" z3="5.60013095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.99712541" y3="-0.18061343" z3="5.93476172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.85437859" y3="-1.47305478" z3="8.10001689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.67081857" y3="-2.05919929" z3="7.64087561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.15906863" y3="-1.25674517" z3="9.14672225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.58763052" y3="-2.34672958" z3="8.1461052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.76347852" y3="-3.22592971" z3="8.80131088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7745531" y3="-1.76294443" z3="8.62019348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.1393971" y3="-2.83694224" z3="6.76901565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.94840642" y3="-1.96077284" z3="6.12339058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.98298691" y3="-3.36731847" z3="6.29237671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.09701033" y3="-3.74046982" z3="6.77404563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24776301" y3="-4.14084721" z3="5.75331582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.08632821" y3="-4.61971111" z3="7.42324357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38180024" y3="-3.04210203" z3="7.22094025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.5745142" y3="-2.1486404" z3="6.59872463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.319601" y3="-2.7059413" z3="8.27029419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25775428" y3="-3.71134451" z3="7.13615822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68068669" y3="-1.04428716" z3="5.34226173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69945944" y3="-0.19781807" z3="7.31789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92258878" y3="0.49544897" z3="7.66609761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23415981" y3="1.5133481" z3="9.08709598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21615069" y3="2.0225258" z3="9.08067114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.47771419" y3="2.24567821" z3="9.420561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27797523" y3="0.70365077" z3="9.84079438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87512768" y3="0.96476028" z3="7.70605216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68283128" y3="0.29464023" z3="7.35274414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81046292" y3="1.80289632" z3="6.98987493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.53996285" y3="0.21584335" z3="7.66155228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40110076" y3="-0.22243264" z3="6.65560941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54647863" y3="-0.62679632" z3="8.37822725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.3651831" y3="1.15063451" z3="7.97059287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30186523" y3="2.2682094" z3="7.44339298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91677433" y3="0.99496091" z3="8.98704226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0164,.0243,3.8629;.4027,1.0116,3.5445;.7335,-.7447,3.5212;.0144,.0066,4.9664;-1.3829,-.2359,3.3045;-1.7534,-1.2041,3.6828;-1.3218,-.3255,2.2011;-2.4211,.834,3.6647;-3.396,.5124,3.2623;-2.1568,1.789,3.1671;-2.5796,1.0724,5.1645;-3.3731,1.822,5.3638;-1.6619,1.5062,5.6001;-2.9971,-.1806,5.9348;-2.8544,-1.4731,8.1;-3.6708,-2.0592,7.6409;-3.1591,-1.2567,9.1467;-1.5876,-2.3467,8.1461;-1.7635,-3.2259,8.8013;-.7746,-1.7629,8.6202;-1.1394,-2.8369,6.769;-.9484,-1.9608,6.1234;-1.983,-3.3673,6.2924;.097,-3.7405,6.774;.2478,-4.1408,5.7533;-.0863,-4.6197,7.4232;1.3818,-3.0421,7.2209;1.5745,-2.1486,6.5987;1.3196,-2.7059,8.2703;2.2578,-3.7113,7.1362;-3.6807,-1.0443,5.3423;-2.6995,-.1978,7.3179;-1.9226,.4954,7.6661;-7.2342,1.5133,9.0871;-8.2162,2.0225,9.0807;-6.4777,2.2457,9.4206;-7.278,.7037,9.8408;-6.8751,.9648,7.7061;-7.6828,.2946,7.3527;-6.8105,1.8029,6.9899;-5.54,.2158,7.6616;-5.4011,-.2224,6.6556;-5.5465,-.6268,8.3782;-4.3652,1.1506,7.9706;-4.3019,2.2682,7.4434;-3.9168,.995,8.987;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725215167293</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">0.001238863224 0.000270908121 0.026343671196 0.008516021231</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">-0.016563000 -0.000308184 0.000116393 0.000357050 0.000460872 0.000757449 0.001127265 0.001431807 0.001976262 0.002346840 0.002717694 0.003205497 0.003874757 0.004259711 0.004860693 0.005442927 0.005996603 0.006327639 0.007635821 0.008954120 0.010271010 0.011643302 0.013613301 0.016358971 0.019187436 0.021479979 0.021999758 0.024884615 0.027398766 0.032182890 0.033859809 0.035825692 0.037861406 0.038762825 0.042239726 0.044090043 0.045260465 0.046716085 0.048662410 0.050867324 0.051471452 0.052622792 0.052669542 0.053845196 0.054853483 0.055568412 0.058255087 0.058648872 0.060027882 0.062383725 0.069688987 0.072638230 0.073218141 0.075624306 0.077823425 0.078365550 0.079636379 0.081018565 0.083009370 0.089564750 0.093639557 0.098569773 0.099712123 0.101498909 0.108140145 0.111298229 0.112211484 0.115006528 0.115644255 0.130065156 0.130417758 0.137886784 0.139709196 0.140786121 0.146739811 0.153760881 0.160929332 0.168342916 0.174342792 0.177781575 0.178172473 0.184008590 0.198965615 0.203383893 0.214389383 0.219188440 0.221113360 0.242815894 0.253395731 0.260964649 0.304270256 0.313704324 0.360844885 0.375558513 0.414302731 0.460723106 0.494589941 0.518730740 0.574658044 0.617209416 0.628081716 0.646889947 0.690701044 0.737495811 0.743915765 0.757667945 0.764347577 0.774501601 0.777829966 0.786133656 0.790211165 0.793488273 0.794467550 0.807899736 0.813606653 0.817635050 0.821772899 0.838052549 0.839511785 0.856409189 0.858191151 0.872158825 0.891971636 0.899439760 0.905182732 0.910479010 0.911649358 0.918560565 0.923305201 0.975184534 1.356765310 1.442396765</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.02429991" y3="0.02080329" z3="3.87871921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.4098273" y3="1.00795023" z3="3.55885952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.74429539" y3="-0.7491295" z3="3.54477436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01589497" y3="0.00839994" z3="4.98262821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.37014486" y3="-0.2451297" z3="3.31421183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.74039297" y3="-1.21268271" z3="3.69449747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.30570978" y3="-0.33881603" z3="2.2134258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.41347559" y3="0.8251001" z3="3.66197051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.38438673" y3="0.49797546" z3="3.25198865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.14821741" y3="1.77837713" z3="3.16122097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58412665" y3="1.07056073" z3="5.16016903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37880588" y3="1.82021466" z3="5.35156599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.66985069" y3="1.50527818" z3="5.59939149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.0039182" y3="-0.18169311" z3="5.93090681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.86068354" y3="-1.47605157" z3="8.09482675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.67602717" y3="-2.06211613" z3="7.63381296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.167267" y3="-1.26044361" z3="9.14111088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.59333762" y3="-2.34871566" z3="8.14200644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.76717173" y3="-3.22611266" z3="8.80066913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.779482" y3="-1.76210992" z3="8.61279499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14612478" y3="-2.8422994" z3="6.76535934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.96246634" y3="-1.96791907" z3="6.11548295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.98690832" y3="-3.38065544" z3="6.29304873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.09729951" y3="-3.73642899" z3="6.77106834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24783263" y3="-4.14095094" z3="5.75266672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.07622251" y3="-4.61294858" z3="7.4266921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37882548" y3="-3.0249533" z3="7.20747606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.56434648" y3="-2.13595749" z3="6.57738801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31830939" y3="-2.67959763" z3="8.25448847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25866295" y3="-3.68911266" z3="7.12521395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68882488" y3="-1.04381276" z3="5.33797512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70412021" y3="-0.20083139" z3="7.31332251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92592725" y3="0.49110237" z3="7.66122526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23026688" y3="1.51128596" z3="9.0977393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.20980721" y3="2.02473175" z3="9.09788988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.46983569" y3="2.23643736" z3="9.43538724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27663154" y3="0.69641723" z3="9.84429399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.8759687" y3="0.97263425" z3="7.71234129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68656662" y3="0.30861509" z3="7.35629747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.80968816" y3="1.8151498" z3="7.0029424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.54283955" y3="0.22089239" z3="7.65927014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40747523" y3="-0.21292645" z3="6.65104839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54858865" y3="-0.62481896" z3="8.37186431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36600602" y3="1.15206238" z3="7.96918329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29953749" y3="2.26969086" z3="7.44398257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91675894" y3="0.99299072" z3="8.98468941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0243,.0208,3.8787;.4098,1.008,3.5589;.7443,-.7491,3.5448;.0159,.0084,4.9826;-1.3701,-.2451,3.3142;-1.7404,-1.2127,3.6945;-1.3057,-.3388,2.2134;-2.4135,.8251,3.662;-3.3844,.498,3.252;-2.1482,1.7784,3.1612;-2.5841,1.0706,5.1602;-3.3788,1.8202,5.3516;-1.6699,1.5053,5.5994;-3.0039,-.1817,5.9309;-2.8607,-1.4761,8.0948;-3.676,-2.0621,7.6338;-3.1673,-1.2604,9.1411;-1.5933,-2.3487,8.142;-1.7672,-3.2261,8.8007;-.7795,-1.7621,8.6128;-1.1461,-2.8423,6.7654;-.9625,-1.9679,6.1155;-1.9869,-3.3807,6.293;.0973,-3.7364,6.7711;.2478,-4.141,5.7527;-.0762,-4.6129,7.4267;1.3788,-3.025,7.2075;1.5643,-2.136,6.5774;1.3183,-2.6796,8.2545;2.2587,-3.6891,7.1252;-3.6888,-1.0438,5.338;-2.7041,-.2008,7.3133;-1.9259,.4911,7.6612;-7.2303,1.5113,9.0977;-8.2098,2.0247,9.0979;-6.4698,2.2364,9.4354;-7.2766,.6964,9.8443;-6.876,.9726,7.7123;-7.6866,.3086,7.3563;-6.8097,1.8151,7.0029;-5.5428,.2209,7.6593;-5.4075,-.2129,6.651;-5.5486,-.6248,8.3719;-4.366,1.1521,7.9692;-4.2995,2.2697,7.444;-3.9168,.993,8.9847;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725216426766</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">0.001274272149 0.000269763320 0.031564640578 0.008505817834</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">-0.016563681 -0.000154693 0.000117246 0.000357287 0.000461504 0.000791382 0.001125064 0.001430827 0.001980397 0.002356825 0.002719727 0.003205412 0.003876629 0.004261013 0.004863783 0.005444631 0.005996635 0.006328464 0.007638949 0.008955758 0.010270491 0.011660501 0.013612884 0.016359022 0.019188553 0.021480879 0.022001436 0.024884640 0.027398763 0.032183275 0.033859813 0.035827487 0.037868264 0.038769295 0.042322016 0.044090457 0.045274601 0.046716199 0.048662495 0.050876266 0.051498838 0.052622768 0.052669314 0.053868927 0.054883838 0.055590212 0.058264118 0.058646891 0.060025899 0.062382787 0.069702449 0.072638030 0.073218367 0.075629766 0.077824125 0.078365704 0.079637968 0.081046017 0.083012513 0.089565510 0.093645797 0.098569679 0.099713023 0.101502082 0.108143505 0.111319411 0.112216388 0.115007228 0.115655742 0.130065454 0.130417784 0.137895372 0.139712122 0.140789278 0.146738692 0.153765492 0.160933070 0.168343403 0.174361965 0.177781563 0.178172852 0.184009698 0.198986648 0.203392929 0.214417780 0.219184238 0.221111343 0.242822811 0.253470271 0.260963866 0.304267218 0.313703820 0.360891774 0.375560147 0.414353516 0.460765292 0.494596322 0.518737309 0.574658475 0.617241732 0.628084766 0.646997885 0.690851599 0.737497644 0.743923861 0.757667833 0.764369310 0.774501881 0.777830871 0.786154999 0.790408379 0.793581454 0.794469319 0.807900121 0.813609336 0.817641444 0.821773816 0.838063335 0.839525295 0.856414870 0.858203365 0.872160265 0.891981188 0.899452438 0.905189946 0.910489425 0.911648092 0.918561068 0.923304938 0.975186271 1.356800210 1.442420917</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">60</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.03014686" y3="0.02286619" z3="3.90351708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.41504837" y3="1.01137206" z3="3.58722479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.75755642" y3="-0.74277122" z3="3.576339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01058076" y3="0.00960077" z3="5.00712779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.35836357" y3="-0.24876717" z3="3.32392079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.72930805" y3="-1.21681636" z3="3.70236293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.27888518" y3="-0.34541486" z3="2.22239327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.40842276" y3="0.81744023" z3="3.65996886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.37535784" y3="0.48582694" z3="3.24689031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.14301747" y3="1.769737" z3="3.15793365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58893722" y3="1.06698137" z3="5.15551383">
                           <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="a13" x3="-1.68015172" y3="1.51038943" z3="5.5996271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00731935" y3="-0.18392029" z3="5.92855265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.86100603" y3="-1.47443278" z3="8.09490346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.67757245" y3="-2.06160925" z3="7.6376198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.16442941" y3="-1.25707268" z3="9.14163157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.59321321" y3="-2.34653874" z3="8.13959217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.76334515" y3="-3.22140428" z3="8.80213688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.77801077" y3="-1.7580383" z3="8.60430786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.15282076" y3="-2.84538549" z3="6.76301649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.97605832" y3="-1.97370873" z3="6.10752464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.99526667" y3="-3.38875516" z3="6.29916344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.09263958" y3="-3.73624287" z3="6.76486531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23551386" y3="-4.14811972" z3="5.74759402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.07380835" y3="-4.60855233" z3="7.42798393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37533761" y3="-3.01838252" z3="7.18653348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55165414" y3="-2.13251119" z3="6.5488189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32134058" y3="-2.66752484" z3="8.2315154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25713553" y3="-3.67972323" z3="7.10141612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.69206965" y3="-1.04740854" z3="5.33764935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70719969" y3="-0.20006594" z3="7.31120338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92817722" y3="0.49204734" z3="7.65682943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.2278017" y3="1.51528081" z3="9.10008222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.2082976" y3="2.02721028" z3="9.10054326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.46759494" y3="2.24371451" z3="9.43325058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27062906" y3="0.70277545" z3="9.85031225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87681054" y3="0.9717877" z3="7.71543099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68810977" y3="0.30567688" z3="7.36341675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81284553" y3="1.81229675" z3="7.00252009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.54387836" y3="0.21990617" z3="7.66156877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.41127154" y3="-0.21636442" z3="6.65411955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54842788" y3="-0.62399434" z3="8.37645904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36571302" y3="1.15170029" z3="7.96610237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.3013798" y3="2.26851656" z3="7.43767828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.9156242" y3="0.99622476" z3="8.98193713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0301,.0229,3.9035;.415,1.0114,3.5872;.7576,-.7428,3.5763;.0106,.0096,5.0071;-1.3584,-.2488,3.3239;-1.7293,-1.2168,3.7024;-1.2789,-.3454,2.2224;-2.4084,.8174,3.66;-3.3754,.4858,3.2469;-2.143,1.7697,3.1579;-2.5889,1.067,5.1555;-3.3898,1.8126,5.3388;-1.6802,1.5104,5.5996;-3.0073,-.1839,5.9286;-2.861,-1.4744,8.0949;-3.6776,-2.0616,7.6376;-3.1644,-1.2571,9.1416;-1.5932,-2.3465,8.1396;-1.7633,-3.2214,8.8021;-.778,-1.758,8.6043;-1.1528,-2.8454,6.763;-.9761,-1.9737,6.1075;-1.9953,-3.3888,6.2992;.0926,-3.7362,6.7649;.2355,-4.1481,5.7476;-.0738,-4.6086,7.428;1.3753,-3.0184,7.1865;1.5517,-2.1325,6.5488;1.3213,-2.6675,8.2315;2.2571,-3.6797,7.1014;-3.6921,-1.0474,5.3376;-2.7072,-.2001,7.3112;-1.9282,.492,7.6568;-7.2278,1.5153,9.1001;-8.2083,2.0272,9.1005;-6.4676,2.2437,9.4333;-7.2706,.7028,9.8503;-6.8768,.9718,7.7154;-7.6881,.3057,7.3634;-6.8128,1.8123,7.0025;-5.5439,.2199,7.6616;-5.4113,-.2164,6.6541;-5.5484,-.624,8.3765;-4.3657,1.1517,7.9661;-4.3014,2.2685,7.4377;-3.9156,.9962,8.9819;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725219071744</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">0.001048647964 0.000230539211 0.028571916230 0.008516342809</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">-0.016563822 -0.000097973 0.000085289 0.000357634 0.000462368 0.000799723 0.001130845 0.001432416 0.001980940 0.002365563 0.002728556 0.003206580 0.003877527 0.004260532 0.004863435 0.005445496 0.005997350 0.006331665 0.007640027 0.008956293 0.010270263 0.011676362 0.013612163 0.016358970 0.019188933 0.021480946 0.022001805 0.024884407 0.027398806 0.032183276 0.033859850 0.035828507 0.037872107 0.038772533 0.042378978 0.044090435 0.045287729 0.046716109 0.048663261 0.050881519 0.051519510 0.052622569 0.052669230 0.053882936 0.054917884 0.055601573 0.058274783 0.058645210 0.060023282 0.062381303 0.069703356 0.072638489 0.073219790 0.075630446 0.077826281 0.078365402 0.079637876 0.081075712 0.083012642 0.089564864 0.093647473 0.098569663 0.099714810 0.101503928 0.108147598 0.111332286 0.112220137 0.115008356 0.115662081 0.130067024 0.130417793 0.137904336 0.139715947 0.140790159 0.146738795 0.153771030 0.160932303 0.168344714 0.174380563 0.177781202 0.178172562 0.184012179 0.198998996 0.203392807 0.214424677 0.219183813 0.221103906 0.242821391 0.253474501 0.260961227 0.304276361 0.313705137 0.360921105 0.375560274 0.414397314 0.460794642 0.494598562 0.518740740 0.574659725 0.617267240 0.628085764 0.647075493 0.690980320 0.737497683 0.743933240 0.757668017 0.764383406 0.774502088 0.777832427 0.786164002 0.790517253 0.793679432 0.794468928 0.807901341 0.813615529 0.817647368 0.821774458 0.838065076 0.839525384 0.856421831 0.858222849 0.872157960 0.891987044 0.899460681 0.905209068 0.910489421 0.911656348 0.918566887 0.923305275 0.975186433 1.356809351 1.442426730</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">61</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.03758344" y3="0.03228805" z3="3.91966865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.41658485" y3="1.02204628" z3="3.59960563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.77072202" y3="-0.73167885" z3="3.59990969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.0140034" y3="0.02521496" z3="5.02341163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.34573048" y3="-0.25173162" z3="3.33693966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.71123342" y3="-1.22051008" z3="3.71898807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.26385275" y3="-0.35340387" z3="2.23776696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.40472988" y3="0.81046833" z3="3.66154804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.36721975" y3="0.46940641" z3="3.24307497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.14318527" y3="1.7617555" z3="3.15520228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59551783" y3="1.06718366" z3="5.15540471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40110252" y3="1.80880382" z3="5.33210991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69146938" y3="1.51669753" z3="5.60132869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00938601" y3="-0.18338182" z3="5.93145164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.85740521" y3="-1.46917347" z3="8.10060101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.67746749" y3="-2.0570898" z3="7.65025165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.1534378" y3="-1.24936346" z3="9.14904501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.58980002" y3="-2.34214104" z3="8.1384206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.75580052" y3="-3.21418904" z3="8.80588238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.77009285" y3="-1.75246598" z3="8.59439551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.16030442" y3="-2.84735115" z3="6.7604529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.98664773" y3="-1.97899013" z3="6.10006966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.00663794" y3="-3.39120069" z3="6.30483502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08409208" y3="-3.73978341" z3="6.75711613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.21874277" y3="-4.15653157" z3="5.74122935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.0777559" y3="-4.6086017" z3="7.42598226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37126299" y3="-3.02165619" z3="7.1642715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54584373" y3="-2.14072296" z3="6.52024699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32674019" y3="-2.66295836" z3="8.20773494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25034533" y3="-3.68592726" z3="7.07679434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.69087206" y3="-1.05055706" z3="5.34268882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.7085848" y3="-0.19572722" z3="7.31428544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93037322" y3="0.49858657" z3="7.65728162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.2290093" y3="1.51968007" z3="9.0946223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.20932177" y3="2.03156112" z3="9.09160036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.46879394" y3="2.24990397" z3="9.42258466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.2721659" y3="0.7122689" z3="9.850038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87740524" y3="0.96714842" z3="7.71379425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68823816" y3="0.29857789" z3="7.36596531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.8133359" y3="1.80299723" z3="6.99575043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.54405634" y3="0.21579311" z3="7.66537088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.41045156" y3="-0.22620153" z3="6.66048883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54873224" y3="-0.62408885" z3="8.38506001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36663808" y3="1.15024892" z3="7.96608788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30563134" y3="2.26639527" z3="7.43552425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91750257" y3="0.99885733" z3="8.98300543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0376,.0323,3.9197;.4166,1.022,3.5996;.7707,-.7317,3.5999;.014,.0252,5.0234;-1.3457,-.2517,3.3369;-1.7112,-1.2205,3.719;-1.2639,-.3534,2.2378;-2.4047,.8105,3.6615;-3.3672,.4694,3.2431;-2.1432,1.7618,3.1552;-2.5955,1.0672,5.1554;-3.4011,1.8088,5.3321;-1.6915,1.5167,5.6013;-3.0094,-.1834,5.9315;-2.8574,-1.4692,8.1006;-3.6775,-2.0571,7.6503;-3.1534,-1.2494,9.149;-1.5898,-2.3421,8.1384;-1.7558,-3.2142,8.8059;-.7701,-1.7525,8.5944;-1.1603,-2.8474,6.7605;-.9866,-1.979,6.1001;-2.0066,-3.3912,6.3048;.0841,-3.7398,6.7571;.2187,-4.1565,5.7412;-.0778,-4.6086,7.426;1.3713,-3.0217,7.1643;1.5458,-2.1407,6.5202;1.3267,-2.663,8.2077;2.2503,-3.6859,7.0768;-3.6909,-1.0506,5.3427;-2.7086,-.1957,7.3143;-1.9304,.4986,7.6573;-7.229,1.5197,9.0946;-8.2093,2.0316,9.0916;-6.4688,2.2499,9.4226;-7.2722,.7123,9.85;-6.8774,.9671,7.7138;-7.6882,.2986,7.366;-6.8133,1.803,6.9958;-5.5441,.2158,7.6654;-5.4105,-.2262,6.6605;-5.5487,-.6241,8.3851;-4.3666,1.1502,7.9661;-4.3056,2.2664,7.4355;-3.9175,.9989,8.983;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725219456725</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">0.001117481217 0.000212028921 0.024418365286 0.008506666943</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">-0.016570359 -0.001026133 0.000081906 0.000114139 0.000372259 0.000783022 0.000994978 0.001382673 0.001990262 0.002355051 0.002687841 0.003206854 0.003888835 0.004255643 0.004864955 0.005439862 0.005985940 0.006341947 0.007640656 0.008904275 0.010277883 0.011693394 0.013622714 0.016400038 0.019176570 0.021495903 0.022005412 0.024893168 0.027400657 0.032183562 0.033860693 0.035830540 0.037901330 0.038785856 0.042655136 0.044091771 0.045499834 0.046714723 0.048658035 0.050890511 0.051600953 0.052618848 0.052668464 0.053901350 0.055148694 0.055678875 0.058143459 0.058644897 0.059980042 0.062435421 0.069685262 0.072644626 0.073221109 0.075630428 0.077747692 0.078365558 0.079638053 0.081220137 0.083010605 0.089559888 0.093650550 0.098569757 0.099722985 0.101505275 0.108139370 0.111353994 0.112236037 0.115013454 0.115673131 0.130052152 0.130433855 0.137941606 0.139722828 0.140800716 0.146738056 0.153744857 0.160927017 0.168337135 0.174439567 0.177781277 0.178169427 0.183989982 0.199016692 0.203371132 0.214426888 0.219115514 0.221099467 0.242795903 0.253404254 0.260951586 0.304312614 0.313727393 0.361057735 0.375566964 0.414581292 0.460877201 0.494599426 0.518739480 0.574694576 0.617340508 0.628086921 0.647149963 0.691152218 0.737500471 0.743948145 0.757667985 0.764422805 0.774502112 0.777829554 0.786165724 0.790666940 0.793804795 0.794491581 0.807911149 0.813626793 0.817657447 0.821789042 0.838065159 0.839522786 0.856481903 0.858281060 0.872165370 0.891985130 0.899467176 0.905306422 0.910486088 0.911647858 0.918524284 0.923307755 0.975188483 1.356813253 1.442433901</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.04281934" y3="0.04657226" z3="3.93013054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.4137061" y3="1.04097165" z3="3.61573844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.78690907" y3="-0.70726048" z3="3.61253756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01128074" y3="0.03643761" z3="5.03351882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.33493217" y3="-0.25032393" z3="3.33596077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.69510439" y3="-1.22149882" z3="3.71717462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.24006264" y3="-0.35564045" z3="2.2353791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.4036419" y3="0.80329884" z3="3.65222943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.36163307" y3="0.45413766" z3="3.23334748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.14699277" y3="1.75528269" z3="3.14534429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.60178175" y3="1.06229591" z3="5.14382977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.41292062" y3="1.80016261" z3="5.31333428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70311819" y3="1.52018763" z3="5.59433062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01389989" y3="-0.18764561" z3="5.92174461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.86112083" y3="-1.46992332" z3="8.09326555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.67887937" y3="-2.05961611" z3="7.64184238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.1605042" y3="-1.24839696" z3="9.14004195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.59268656" y3="-2.34072814" z3="8.13639142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.75587517" y3="-3.20817897" z3="8.81070689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.77352648" y3="-1.7461819" z3="8.58664847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.16476041" y3="-2.85549859" z3="6.76157288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.99608758" y3="-1.99200345" z3="6.09340916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.01053144" y3="-3.40671394" z3="6.31313206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08193125" y3="-3.74449348" z3="6.76286909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.21731832" y3="-4.1675788" z3="5.74875241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.07808475" y3="-4.60948686" z3="7.43650812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36658233" y3="-3.02019887" z3="7.16704366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.53651255" y3="-2.14094408" z3="6.51849771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31910731" y3="-2.65890014" z3="8.20855431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24864664" y3="-3.68124814" z3="7.08237256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.69585013" y3="-1.05550337" z3="5.33435879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.71162957" y3="-0.19803194" z3="7.30446149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93222937" y3="0.49586718" z3="7.64558993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.21991479" y3="1.51603556" z3="9.10964776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.19840915" y3="2.03176445" z3="9.11550725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.45544411" y3="2.24092838" z3="9.43984783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.26222831" y3="0.70287857" z3="9.85902738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87718919" y3="0.97275638" z3="7.7226781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.69145858" y3="0.30851881" z3="7.37451218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81515105" y3="1.81361252" z3="7.01018909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.54540321" y3="0.21919404" z3="7.66193129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.41860015" y3="-0.21845131" z3="6.65420626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54687323" y3="-0.62394643" z3="8.37799277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36496344" y3="1.15115238" z3="7.95899668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30354886" y3="2.26706753" z3="7.42755943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91374515" y3="0.99972767" z3="8.9751731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0428,.0466,3.9301;.4137,1.041,3.6157;.7869,-.7073,3.6125;.0113,.0364,5.0335;-1.3349,-.2503,3.336;-1.6951,-1.2215,3.7172;-1.2401,-.3556,2.2354;-2.4036,.8033,3.6522;-3.3616,.4541,3.2333;-2.147,1.7553,3.1453;-2.6018,1.0623,5.1438;-3.4129,1.8002,5.3133;-1.7031,1.5202,5.5943;-3.0139,-.1876,5.9217;-2.8611,-1.4699,8.0933;-3.6789,-2.0596,7.6418;-3.1605,-1.2484,9.14;-1.5927,-2.3407,8.1364;-1.7559,-3.2082,8.8107;-.7735,-1.7462,8.5866;-1.1648,-2.8555,6.7616;-.9961,-1.992,6.0934;-2.0105,-3.4067,6.3131;.0819,-3.7445,6.7629;.2173,-4.1676,5.7488;-.0781,-4.6095,7.4365;1.3666,-3.0202,7.167;1.5365,-2.1409,6.5185;1.3191,-2.6589,8.2086;2.2486,-3.6812,7.0824;-3.6959,-1.0555,5.3344;-2.7116,-.198,7.3045;-1.9322,.4959,7.6456;-7.2199,1.516,9.1096;-8.1984,2.0318,9.1155;-6.4554,2.2409,9.4398;-7.2622,.7029,9.859;-6.8772,.9728,7.7227;-7.6915,.3085,7.3745;-6.8152,1.8136,7.0102;-5.5454,.2192,7.6619;-5.4186,-.2185,6.6542;-5.5469,-.6239,8.378;-4.365,1.1512,7.959;-4.3035,2.2671,7.4276;-3.9137,.9997,8.9752;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725208519549</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">0.001868040279 0.000402028995 0.024638104977 0.008467740185</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">-0.016575508 -0.000107540 0.000085322 0.000188909 0.000400569 0.000784738 0.000994583 0.001398658 0.001992522 0.002354879 0.002691600 0.003211189 0.003888274 0.004262101 0.004875967 0.005441623 0.005995702 0.006345838 0.007642439 0.008908588 0.010282537 0.011722164 0.013625609 0.016402647 0.019176680 0.021495859 0.022006829 0.024893055 0.027400633 0.032184284 0.033860736 0.035830640 0.037919944 0.038787961 0.042736796 0.044093628 0.045546119 0.046714903 0.048660245 0.050893766 0.051663313 0.052619268 0.052671436 0.053909849 0.055208485 0.055771924 0.058154462 0.058647889 0.059979584 0.062432410 0.069682749 0.072644550 0.073221604 0.075633290 0.077797415 0.078366760 0.079642825 0.081231106 0.083011260 0.089559768 0.093654585 0.098569707 0.099723842 0.101505420 0.108149270 0.111362615 0.112242237 0.115022068 0.115673119 0.130052415 0.130440702 0.137975996 0.139733715 0.140803119 0.146737735 0.153748286 0.160929329 0.168337758 0.174499573 0.177781687 0.178172786 0.184000866 0.199029590 0.203373894 0.214426959 0.219114622 0.221095175 0.242827018 0.253404647 0.260959224 0.304365909 0.313728631 0.361178855 0.375575580 0.414659028 0.461012837 0.494599699 0.518741648 0.574743454 0.617462735 0.628089643 0.647248352 0.691555156 0.737500947 0.743957948 0.757668808 0.764496381 0.774516275 0.777832929 0.786166491 0.790948822 0.794093232 0.794523159 0.807912132 0.813646451 0.817678256 0.821817071 0.838074473 0.839525595 0.856492405 0.858322809 0.872163743 0.891986216 0.899469269 0.905383798 0.910486433 0.911647289 0.918593969 0.923318237 0.975190387 1.356819158 1.442473831</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">63</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.03590377" y3="0.03467271" z3="3.91676343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.41399912" y3="1.02555181" z3="3.59978464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.77019748" y3="-0.72635381" z3="3.5942445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01241371" y3="0.02418178" z3="5.02026236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.34791047" y3="-0.24938783" z3="3.33303845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.71299997" y3="-1.21884619" z3="3.71360655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.26470075" y3="-0.34948804" z3="2.23299517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.4068453" y3="0.81103475" z3="3.66034521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.36981388" y3="0.47029174" z3="3.24461089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.14654654" y3="1.76296981" z3="3.15485734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59470693" y3="1.06610401" z3="5.1541793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40024253" y3="1.80774235" z3="5.33194277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69021875" y3="1.51603639" z3="5.59939659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00829352" y3="-0.18440051" z3="5.93037867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.85687215" y3="-1.46892702" z3="8.10031241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.67617022" y3="-2.05738604" z3="7.64955574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.15399923" y3="-1.24870781" z3="9.1482314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.58909481" y3="-2.34133758" z3="8.13961888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.75510582" y3="-3.21318017" z3="8.80737754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.77000341" y3="-1.75117143" z3="8.59584572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.15884583" y3="-2.84685418" z3="6.76207307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.9837972" y3="-1.97857012" z3="6.10195668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.00551284" y3="-3.38963875" z3="6.30577791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08421284" y3="-3.74107598" z3="6.75952055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.2195289" y3="-4.15741665" z3="5.7432752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.08019705" y3="-4.61005942" z3="7.4272367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37160389" y3="-3.02524082" z3="7.16960054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54722081" y3="-2.14322749" z3="6.52682442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32535944" y3="-2.66894521" z3="8.21324819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25036153" y3="-3.69011763" z3="7.08206963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68973264" y3="-1.05182119" z3="5.34175507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70781493" y3="-0.19596483" z3="7.31325678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92983163" y3="0.49870229" z3="7.65610716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.22855381" y3="1.51805736" z3="9.09571046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.20883789" y3="2.0302038" z3="9.09337831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.46823115" y3="2.24767884" z3="9.42503433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27191833" y3="0.70947794" z3="9.84987381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.877037" y3="0.96762773" z3="7.7140251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68794522" y3="0.29959666" z3="7.36524346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81303684" y3="1.80451001" z3="6.99716274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.54365211" y3="0.21632808" z3="7.66428431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.41059076" y3="-0.22472077" z3="6.65896693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54791092" y3="-0.624163" z3="8.38324303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36615113" y3="1.15065708" z3="7.96496137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30496348" y3="2.26667987" z3="7.4340932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91668524" y3="0.99935367" z3="8.98186175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0359,.0347,3.9168;.414,1.0256,3.5998;.7702,-.7264,3.5942;.0124,.0242,5.0203;-1.3479,-.2494,3.333;-1.713,-1.2188,3.7136;-1.2647,-.3495,2.233;-2.4068,.811,3.6603;-3.3698,.4703,3.2446;-2.1465,1.763,3.1549;-2.5947,1.0661,5.1542;-3.4002,1.8077,5.3319;-1.6902,1.516,5.5994;-3.0083,-.1844,5.9304;-2.8569,-1.4689,8.1003;-3.6762,-2.0574,7.6496;-3.154,-1.2487,9.1482;-1.5891,-2.3413,8.1396;-1.7551,-3.2132,8.8074;-.77,-1.7512,8.5958;-1.1588,-2.8469,6.7621;-.9838,-1.9786,6.102;-2.0055,-3.3896,6.3058;.0842,-3.7411,6.7595;.2195,-4.1574,5.7433;-.0802,-4.6101,7.4272;1.3716,-3.0252,7.1696;1.5472,-2.1432,6.5268;1.3254,-2.6689,8.2132;2.2504,-3.6901,7.0821;-3.6897,-1.0518,5.3418;-2.7078,-.196,7.3133;-1.9298,.4987,7.6561;-7.2286,1.5181,9.0957;-8.2088,2.0302,9.0934;-6.4682,2.2477,9.425;-7.2719,.7095,9.8499;-6.877,.9676,7.714;-7.6879,.2996,7.3652;-6.813,1.8045,6.9972;-5.5437,.2163,7.6643;-5.4106,-.2247,6.659;-5.5479,-.6242,8.3832;-4.3662,1.1507,7.965;-4.305,2.2667,7.4341;-3.9167,.9994,8.9819;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725221842040</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">0.000305215202 0.000056856631 0.031711603603 0.008472356527</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">-0.016581230 -0.000696226 -0.000029064 0.000214169 0.000407453 0.000786742 0.001004643 0.001404104 0.001999371 0.002410804 0.002674178 0.003212777 0.003889597 0.004264831 0.004891875 0.005442840 0.006023287 0.006351101 0.007641998 0.008907572 0.010287369 0.011781555 0.013628804 0.016416071 0.019179163 0.021505743 0.022009683 0.024898474 0.027407207 0.032186023 0.033861315 0.035830811 0.037931239 0.038790933 0.042845681 0.044103860 0.045616591 0.046715857 0.048663183 0.050899705 0.051761581 0.052621871 0.052675336 0.053922016 0.055279048 0.055922943 0.058196885 0.058670991 0.059977524 0.062597365 0.069685120 0.072649928 0.073221838 0.075635540 0.077864646 0.078367037 0.079652457 0.081275081 0.083010174 0.089558709 0.093658083 0.098571791 0.099741918 0.101507948 0.108163516 0.111376205 0.112254095 0.115031789 0.115682400 0.130052128 0.130450041 0.138019251 0.139747586 0.140809784 0.146738905 0.153751917 0.160931912 0.168342308 0.174598497 0.177784910 0.178176568 0.184025266 0.199049269 0.203382445 0.214435981 0.219129914 0.221101234 0.242871096 0.253398081 0.260992261 0.304417799 0.313733714 0.361289550 0.375582345 0.414743907 0.461126836 0.494600829 0.518744380 0.574788356 0.617578776 0.628107901 0.647337577 0.691909812 0.737509129 0.743968330 0.757670849 0.764548996 0.774526055 0.777835095 0.786166096 0.791203419 0.794324236 0.794723267 0.807961785 0.813663244 0.817694719 0.821845059 0.838083795 0.839528692 0.856543825 0.858368344 0.872168718 0.891988269 0.899473278 0.905453305 0.910488394 0.911652223 0.918639684 0.923337534 0.975197275 1.356826565 1.442500640</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">64</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.03230245" y3="0.04174123" z3="3.90100559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.40705058" y3="1.03498132" z3="3.58625304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.76710178" y3="-0.71759997" z3="3.57409338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.0116264" y3="0.02665058" z3="5.00469333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.35165052" y3="-0.24213773" z3="3.32112219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.71438301" y3="-1.21332616" z3="3.69986403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.2722558" y3="-0.33809719" z3="2.2211502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.41212589" y3="0.81633589" z3="3.65338974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.37555073" y3="0.47379666" z3="3.23757595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.15515476" y3="1.76968587" z3="3.14835613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59752844" y3="1.06853977" z3="5.14885401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40184659" y3="1.80969227" z3="5.33057884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69189253" y3="1.51682467" z3="5.59249597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00870396" y3="-0.18374836" z3="5.9238325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.8582223" y3="-1.4691896" z3="8.09382337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.67526381" y3="-2.05835141" z3="7.63955091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.16039948" y3="-1.24851299" z3="9.14042057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.59038266" y3="-2.34131897" z3="8.1404499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.75963078" y3="-3.21196266" z3="8.80875651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7734107" y3="-1.7505938" z3="8.59961069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.15350008" y3="-2.84973906" z3="6.76620082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.97324144" y3="-1.98282304" z3="6.10554179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.99849262" y3="-3.39195079" z3="6.30622517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08734492" y3="-3.74709737" z3="6.77256013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23045907" y3="-4.16138246" z3="5.75699154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.08437421" y3="-4.61709266" z3="7.43723779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37343477" y3="-3.03562923" z3="7.19471866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55531954" y3="-2.15066761" z3="6.55853602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32240489" y3="-2.68423907" z3="8.24071522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25176892" y3="-3.70150762" z3="7.10913766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68934277" y3="-1.05130848" z3="5.33479566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70717504" y3="-0.19654482" z3="7.30660844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92862651" y3="0.49736141" z3="7.64966705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.2240364" y3="1.50972088" z3="9.10615737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.20449443" y3="2.02167993" z3="9.11129632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.46306826" y3="2.23670509" z3="9.44043432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.2649168" y3="0.69405404" z3="9.85311198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87655302" y3="0.97171765" z3="7.71832626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68841698" y3="0.30642515" z3="7.36622909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81519866" y3="1.81503195" z3="7.00843957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.54314461" y3="0.22090131" z3="7.65811876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.41334028" y3="-0.21314687" z3="6.64919268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54480931" y3="-0.62478516" z3="8.37107063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.3645974" y3="1.15288072" z3="7.96105713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.3019379" y3="2.26989456" z3="7.43257681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91511344" y3="0.99858832" z3="8.97706449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0323,.0417,3.901;.4071,1.035,3.5863;.7671,-.7176,3.5741;.0116,.0267,5.0047;-1.3517,-.2421,3.3211;-1.7144,-1.2133,3.6999;-1.2723,-.3381,2.2212;-2.4121,.8163,3.6534;-3.3756,.4738,3.2376;-2.1552,1.7697,3.1484;-2.5975,1.0685,5.1489;-3.4018,1.8097,5.3306;-1.6919,1.5168,5.5925;-3.0087,-.1837,5.9238;-2.8582,-1.4692,8.0938;-3.6753,-2.0584,7.6396;-3.1604,-1.2485,9.1404;-1.5904,-2.3413,8.1404;-1.7596,-3.212,8.8088;-.7734,-1.7506,8.5996;-1.1535,-2.8497,6.7662;-.9732,-1.9828,6.1055;-1.9985,-3.392,6.3062;.0873,-3.7471,6.7726;.2305,-4.1614,5.757;-.0844,-4.6171,7.4372;1.3734,-3.0356,7.1947;1.5553,-2.1507,6.5585;1.3224,-2.6842,8.2407;2.2518,-3.7015,7.1091;-3.6893,-1.0513,5.3348;-2.7072,-.1965,7.3066;-1.9286,.4974,7.6497;-7.224,1.5097,9.1062;-8.2045,2.0217,9.1113;-6.4631,2.2367,9.4404;-7.2649,.6941,9.8531;-6.8766,.9717,7.7183;-7.6884,.3064,7.3662;-6.8152,1.815,7.0084;-5.5431,.2209,7.6581;-5.4133,-.2131,6.6492;-5.5448,-.6248,8.3711;-4.3646,1.1529,7.9611;-4.3019,2.2699,7.4326;-3.9151,.9986,8.9771;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725215732229</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">0.001674675511 0.000303014147 0.033249556474 0.008509012385</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">-0.016581677 -0.000464467 0.000015639 0.000117557 0.000399957 0.000787823 0.001005081 0.001405272 0.001999040 0.002409541 0.002679253 0.003220115 0.003890807 0.004276454 0.004895939 0.005442624 0.006042504 0.006353522 0.007643646 0.008908321 0.010290642 0.011824804 0.013632587 0.016416349 0.019183191 0.021506548 0.022009406 0.024901157 0.027409991 0.032189873 0.033861471 0.035830790 0.037943160 0.038791007 0.042885000 0.044107516 0.045621518 0.046717177 0.048664007 0.050901805 0.051829058 0.052623606 0.052678685 0.053923627 0.055283544 0.056015132 0.058228913 0.058693457 0.059979135 0.062651556 0.069689703 0.072651139 0.073222332 0.075637488 0.077909008 0.078369018 0.079659933 0.081282248 0.083011265 0.089559069 0.093660343 0.098571899 0.099754635 0.101509619 0.108166130 0.111377383 0.112255443 0.115032824 0.115687935 0.130052154 0.130452164 0.138041194 0.139753732 0.140810357 0.146743142 0.153754832 0.160933432 0.168344331 0.174678060 0.177789227 0.178178921 0.184027198 0.199054186 0.203400019 0.214439234 0.219131381 0.221105300 0.242887460 0.253407615 0.260994935 0.304424023 0.313742671 0.361321706 0.375586739 0.414747178 0.461271918 0.494601774 0.518745277 0.574794201 0.617658257 0.628130671 0.647411573 0.692179612 0.737528553 0.743970611 0.757672386 0.764557555 0.774530911 0.777835352 0.786166949 0.791216567 0.794372246 0.795027180 0.808023608 0.813674582 0.817699257 0.821869406 0.838083973 0.839530935 0.856555958 0.858425747 0.872179240 0.891988412 0.899474120 0.905499133 0.910490416 0.911686729 0.918641007 0.923346825 0.975197694 1.356844972 1.442502293</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">65</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.03333983" y3="0.06358463" z3="3.89786262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.39664973" y3="1.06061594" z3="3.58217843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.77588314" y3="-0.68676434" z3="3.56882268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01553475" y3="0.04960464" z3="5.00146271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.3500962" y3="-0.23647217" z3="3.31972045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.70209679" y3="-1.2099846" z3="3.70288591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.26984809" y3="-0.33753539" z3="2.21868488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.41786807" y3="0.81330149" z3="3.65167449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.37973001" y3="0.46367992" z3="3.24262309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16931471" y3="1.76764338" z3="3.14474861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59991337" y3="1.06715849" z3="5.14596054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.408934" y3="1.80519912" z3="5.3258948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69628104" y3="1.5228486" z3="5.58790896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00525807" y3="-0.1845472" z3="5.92482947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.85079456" y3="-1.46103906" z3="8.09951531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.66963658" y3="-2.0520438" z3="7.65132645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.14830353" y3="-1.23644315" z3="9.14639481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.5830688" y3="-2.33286296" z3="8.14310565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.74898805" y3="-3.2006329" z3="8.81643232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76343422" y3="-1.74006505" z3="8.59517486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.15379503" y3="-2.84717317" z3="6.76846964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.96673689" y3="-1.98296155" z3="6.10597328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.00506804" y3="-3.38164405" z3="6.31099139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.07821297" y3="-3.75689737" z3="6.77420902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.21655599" y3="-4.17322127" z3="5.75809324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.10359352" y3="-4.62518705" z3="7.43820858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37085208" y3="-3.05914362" z3="7.19843194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.56161815" y3="-2.17525178" z3="6.56139798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31972033" y3="-2.70910225" z3="8.24310997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24159348" y3="-3.73475717" z3="7.11406954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68349374" y3="-1.05637597" z3="5.3386472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.7034049" y3="-0.19120697" z3="7.30734181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92816828" y3="0.50752924" z3="7.64812025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.22469004" y3="1.50603465" z3="9.10223162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.20550549" y3="2.01700322" z3="9.10618502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.46442829" y3="2.23406369" z3="9.43513732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.26519403" y3="0.69197345" z3="9.85052112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87594915" y3="0.96591952" z3="7.71585428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68658439" y3="0.29886168" z3="7.36469651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81511268" y3="1.80766808" z3="7.00450607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.54119172" y3="0.21763435" z3="7.65807887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.41021794" y3="-0.21896011" z3="6.65062371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54140525" y3="-0.62588358" z3="8.37336786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.3652961" y3="1.15380576" z3="7.95885741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30584661" y3="2.26975038" z3="7.42803855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91468109" y3="1.00273252" z3="8.97551904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0333,.0636,3.8979;.3966,1.0606,3.5822;.7759,-.6868,3.5688;.0155,.0496,5.0015;-1.3501,-.2365,3.3197;-1.7021,-1.21,3.7029;-1.2698,-.3375,2.2187;-2.4179,.8133,3.6517;-3.3797,.4637,3.2426;-2.1693,1.7676,3.1447;-2.5999,1.0672,5.146;-3.4089,1.8052,5.3259;-1.6963,1.5228,5.5879;-3.0053,-.1845,5.9248;-2.8508,-1.461,8.0995;-3.6696,-2.052,7.6513;-3.1483,-1.2364,9.1464;-1.5831,-2.3329,8.1431;-1.749,-3.2006,8.8164;-.7634,-1.7401,8.5952;-1.1538,-2.8472,6.7685;-.9667,-1.983,6.106;-2.0051,-3.3816,6.311;.0782,-3.7569,6.7742;.2166,-4.1732,5.7581;-.1036,-4.6252,7.4382;1.3709,-3.0591,7.1984;1.5616,-2.1753,6.5614;1.3197,-2.7091,8.2431;2.2416,-3.7348,7.1141;-3.6835,-1.0564,5.3386;-2.7034,-.1912,7.3073;-1.9282,.5075,7.6481;-7.2247,1.506,9.1022;-8.2055,2.017,9.1062;-6.4644,2.2341,9.4351;-7.2652,.692,9.8505;-6.8759,.9659,7.7159;-7.6866,.2989,7.3647;-6.8151,1.8077,7.0045;-5.5412,.2176,7.6581;-5.4102,-.219,6.6506;-5.5414,-.6259,8.3734;-4.3653,1.1538,7.9589;-4.3058,2.2698,7.428;-3.9147,1.0027,8.9755;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725211263843</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">0.001380231884 0.000323053573 0.025934079119 0.008508961708</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">-0.016586126 -0.000193779 0.000053611 0.000136798 0.000432998 0.000798123 0.001013951 0.001405810 0.002000309 0.002417984 0.002685654 0.003218886 0.003889640 0.004283841 0.004902168 0.005444362 0.006054403 0.006352464 0.007647416 0.008908932 0.010291092 0.011858701 0.013642876 0.016416308 0.019186487 0.021506680 0.022009037 0.024903326 0.027411530 0.032196215 0.033861470 0.035830804 0.037968219 0.038791537 0.042915857 0.044114281 0.045623090 0.046718559 0.048664604 0.050902432 0.051883344 0.052624674 0.052684679 0.053925093 0.055288549 0.056130435 0.058252411 0.058730506 0.059983021 0.062659962 0.069690126 0.072651249 0.073222998 0.075637351 0.077924814 0.078373932 0.079669528 0.081279955 0.083010939 0.089560761 0.093670694 0.098574374 0.099756395 0.101509675 0.108168429 0.111377624 0.112255365 0.115035488 0.115689430 0.130052906 0.130452313 0.138069625 0.139761003 0.140815835 0.146749644 0.153756344 0.160933384 0.168343279 0.174741380 0.177793568 0.178183911 0.184027065 0.199067241 0.203413647 0.214439543 0.219133454 0.221110921 0.242901610 0.253415753 0.260997126 0.304449860 0.313748481 0.361379546 0.375593659 0.414753552 0.461410604 0.494602080 0.518745847 0.574794863 0.617759547 0.628151032 0.647448374 0.692417799 0.737543737 0.743969818 0.757674943 0.764566184 0.774562381 0.777835232 0.786166932 0.791291229 0.794374269 0.795205604 0.808064837 0.813693075 0.817713599 0.821934524 0.838084574 0.839531775 0.856597992 0.858542529 0.872203584 0.891988790 0.899473975 0.905563091 0.910491388 0.911735332 0.918642585 0.923356125 0.975198020 1.356866919 1.442508979</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">66</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.03097989" y3="0.06061038" z3="3.88822913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.39704865" y3="1.05572696" z3="3.57001917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.76817877" y3="-0.69334064" z3="3.5553736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01949087" y3="0.04623075" z3="4.99203983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.35629496" y3="-0.23288372" z3="3.31929567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.71046748" y3="-1.20545592" z3="3.70218175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.28412482" y3="-0.33016109" z3="2.21849826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.42055855" y3="0.8191115" z3="3.6583423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.38493358" y3="0.47048596" z3="3.25005736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.17278422" y3="1.7734884" z3="3.1510082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.5969547" y3="1.07187726" z3="5.15453323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40286764" y3="1.81065151" z3="5.34068923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6900116" y3="1.52385784" z3="5.59244726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.99967886" y3="-0.18033842" z3="5.93374664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.84308882" y3="-1.45526615" z3="8.10966786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.66446858" y3="-2.04621348" z3="7.66591658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.13511712" y3="-1.230441" z3="9.1580563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.57615227" y3="-2.32894405" z3="8.14693276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.74255341" y3="-3.19918261" z3="8.81666352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75427129" y3="-1.74007698" z3="8.5999294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.15099369" y3="-2.83869223" z3="6.76926531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.95640886" y3="-1.97207202" z3="6.11188755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.00689365" y3="-3.36295067" z3="6.30813014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.07326894" y3="-3.75853625" z3="6.76945756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.20756994" y3="-4.17032227" z3="5.75143933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.11450921" y3="-4.6288716" z3="7.42959867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37284895" y3="-3.07364641" z3="7.19482218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.57142681" y3="-2.18880951" z3="6.56307782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3286818" y3="-2.72663279" z3="8.24259301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23866269" y3="-3.75554819" z3="7.10561461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.67426335" y3="-1.05492776" z3="5.34804612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69966613" y3="-0.18500732" z3="7.31698496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92579607" y3="0.51533601" z3="7.65754434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23472538" y3="1.50886259" z3="9.08665488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21845775" y3="2.014566" z3="9.08025094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.47985836" y3="2.2447797" z3="9.41514331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27435709" y3="0.70255095" z3="9.84366797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87668318" y3="0.95566749" z3="7.7076273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68276612" y3="0.28126589" z3="7.35932329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81638537" y3="1.79050304" z3="6.98780455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.53877461" y3="0.21189447" z3="7.66376467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40127531" y3="-0.2324733" z3="6.66035284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54014198" y3="-0.62593202" z3="8.38602714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36654391" y3="1.15341391" z3="7.96359173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.31138357" y3="2.26886102" z3="7.43024124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.9179146" y3="1.00744095" z3="8.98134873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.031,.0606,3.8882;.397,1.0557,3.57;.7682,-.6933,3.5554;.0195,.0462,4.992;-1.3563,-.2329,3.3193;-1.7105,-1.2055,3.7022;-1.2841,-.3302,2.2185;-2.4206,.8191,3.6583;-3.3849,.4705,3.2501;-2.1728,1.7735,3.151;-2.597,1.0719,5.1545;-3.4029,1.8107,5.3407;-1.69,1.5239,5.5924;-2.9997,-.1803,5.9337;-2.8431,-1.4553,8.1097;-3.6645,-2.0462,7.6659;-3.1351,-1.2304,9.1581;-1.5762,-2.3289,8.1469;-1.7426,-3.1992,8.8167;-.7543,-1.7401,8.5999;-1.151,-2.8387,6.7693;-.9564,-1.9721,6.1119;-2.0069,-3.363,6.3081;.0733,-3.7585,6.7695;.2076,-4.1703,5.7514;-.1145,-4.6289,7.4296;1.3728,-3.0736,7.1948;1.5714,-2.1888,6.5631;1.3287,-2.7266,8.2426;2.2387,-3.7555,7.1056;-3.6743,-1.0549,5.348;-2.6997,-.185,7.317;-1.9258,.5153,7.6575;-7.2347,1.5089,9.0867;-8.2185,2.0146,9.0803;-6.4799,2.2448,9.4151;-7.2744,.7026,9.8437;-6.8767,.9557,7.7076;-7.6828,.2813,7.3593;-6.8164,1.7905,6.9878;-5.5388,.2119,7.6638;-5.4013,-.2325,6.6604;-5.5401,-.6259,8.386;-4.3665,1.1534,7.9636;-4.3114,2.2689,7.4302;-3.9179,1.0074,8.9813;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725216613805</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">0.000843477314 0.000213389019 0.023157732405 0.008511997313</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">-0.016586280 -0.000149475 0.000085575 0.000122115 0.000407670 0.000803246 0.001008889 0.001408029 0.001999097 0.002421343 0.002676658 0.003224610 0.003889795 0.004298866 0.004903016 0.005443741 0.006071800 0.006352043 0.007648979 0.008911406 0.010291615 0.011895820 0.013652012 0.016416350 0.019188047 0.021506762 0.022009804 0.024907238 0.027412727 0.032201619 0.033861529 0.035830849 0.037985042 0.038791364 0.042928465 0.044118462 0.045622712 0.046719546 0.048664640 0.050902644 0.051915716 0.052624410 0.052688551 0.053924751 0.055287716 0.056197943 0.058262866 0.058764332 0.059992830 0.062680194 0.069697288 0.072653759 0.073223346 0.075636548 0.077927950 0.078377465 0.079679017 0.081283754 0.083010059 0.089560864 0.093676617 0.098575022 0.099757302 0.101509678 0.108168287 0.111378354 0.112255960 0.115036132 0.115691452 0.130054827 0.130452391 0.138084274 0.139760691 0.140822862 0.146750679 0.153757478 0.160933470 0.168343836 0.174777199 0.177797909 0.178189470 0.184029814 0.199078500 0.203420635 0.214441303 0.219139012 0.221113793 0.242904135 0.253421300 0.260997449 0.304451147 0.313765483 0.361405912 0.375594801 0.414753491 0.461493349 0.494601933 0.518745998 0.574795079 0.617820766 0.628164760 0.647459481 0.692500456 0.737555699 0.743969608 0.757675015 0.764566189 0.774577146 0.777834988 0.786169617 0.791297212 0.794375089 0.795302492 0.808092449 0.813698084 0.817717160 0.821965880 0.838085852 0.839531223 0.856645477 0.858581773 0.872226463 0.891989620 0.899474111 0.905587323 0.910491344 0.911744919 0.918655441 0.923367209 0.975198571 1.356906797 1.442509121</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">67</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.02440606" y3="0.04593622" z3="3.87856332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.39730467" y3="1.03678672" z3="3.55468196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.75218746" y3="-0.71649838" z3="3.54332891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.02077344" y3="0.03597082" z3="4.98250842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.36960372" y3="-0.23703151" z3="3.31921053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.72781791" y3="-1.2068829" z3="3.70549574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.30584671" y3="-0.33676732" z3="2.21721316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.42125811" y3="0.82438794" z3="3.6668708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.39095968" y3="0.48859234" z3="3.26439825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.1661679" y3="1.77818829" z3="3.16208593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.5869184" y3="1.07287794" z3="5.16440398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.38777549" y3="1.81700451" z3="5.35594247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67467199" y3="1.51759885" z3="5.59977536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.99591382" y3="-0.17842579" z3="5.941706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.8424108" y3="-1.45927228" z3="8.1130969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.66429196" y3="-2.04755383" z3="7.66697604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.13426601" y3="-1.23817023" z3="9.16226473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.5758014" y3="-2.33368845" z3="8.14675444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7438649" y3="-3.20892544" z3="8.80962457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75518799" y3="-1.74810331" z3="8.60621808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14653153" y3="-2.83226186" z3="6.76640695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.95096009" y3="-1.96015116" z3="6.11685259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.00033736" y3="-3.35301141" z3="6.29825216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.07926017" y3="-3.75010896" z3="6.76276385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.21575031" y3="-4.15501776" z3="5.74212067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.10816817" y3="-4.62513779" z3="7.41654566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37584037" y3="-3.06557949" z3="7.19576265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.57483596" y3="-2.1780433" z3="6.56656882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32509235" y3="-2.72348541" z3="8.24315174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24158978" y3="-3.74684867" z3="7.1080068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.6751" y3="-1.04900541" z3="5.35443992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69689784" y3="-0.18683284" z3="7.32473625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92331987" y3="0.51237327" z3="7.66819445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24243379" y3="1.5147062" z3="9.07360971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.22487915" y3="2.02250164" z3="9.05722381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.48865869" y3="2.25049526" z3="9.40348795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.28970589" y3="0.71277125" z3="9.8346258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87474757" y3="0.95357198" z3="7.70024119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.67884722" y3="0.2786266" z3="7.34954381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.8078141" y3="1.78427805" z3="6.97657257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.53737936" y3="0.20817164" z3="7.66971346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.39366054" y3="-0.2420708" z3="6.66959219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54381356" y3="-0.6255539" z3="8.3967597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36666305" y3="1.15064706" z3="7.97203211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.31072574" y3="2.26618756" z3="7.43984402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91760906" y3="1.00321031" z3="8.9897198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0244,.0459,3.8786;.3973,1.0368,3.5547;.7522,-.7165,3.5433;.0208,.036,4.9825;-1.3696,-.237,3.3192;-1.7278,-1.2069,3.7055;-1.3058,-.3368,2.2172;-2.4213,.8244,3.6669;-3.391,.4886,3.2644;-2.1662,1.7782,3.1621;-2.5869,1.0729,5.1644;-3.3878,1.817,5.3559;-1.6747,1.5176,5.5998;-2.9959,-.1784,5.9417;-2.8424,-1.4593,8.1131;-3.6643,-2.0476,7.667;-3.1343,-1.2382,9.1623;-1.5758,-2.3337,8.1468;-1.7439,-3.2089,8.8096;-.7552,-1.7481,8.6062;-1.1465,-2.8323,6.7664;-.951,-1.9602,6.1169;-2.0003,-3.353,6.2983;.0793,-3.7501,6.7628;.2158,-4.155,5.7421;-.1082,-4.6251,7.4165;1.3758,-3.0656,7.1958;1.5748,-2.178,6.5666;1.3251,-2.7235,8.2432;2.2416,-3.7468,7.108;-3.6751,-1.049,5.3544;-2.6969,-.1868,7.3247;-1.9233,.5124,7.6682;-7.2424,1.5147,9.0736;-8.2249,2.0225,9.0572;-6.4887,2.2505,9.4035;-7.2897,.7128,9.8346;-6.8747,.9536,7.7002;-7.6788,.2786,7.3495;-6.8078,1.7843,6.9766;-5.5374,.2082,7.6697;-5.3937,-.2421,6.6696;-5.5438,-.6256,8.3968;-4.3667,1.1506,7.972;-4.3107,2.2662,7.4398;-3.9176,1.0032,8.9897;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725218032936</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">0.001003947655 0.000265911097 0.026785991402 0.008505349462</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">-0.016584288 -0.000194097 0.000097418 0.000134179 0.000343506 0.000789624 0.001010519 0.001437638 0.001914651 0.002424595 0.002578441 0.003116441 0.003886076 0.004328641 0.004893750 0.005448041 0.006086367 0.006371828 0.007646033 0.008913757 0.010295072 0.011909933 0.013656569 0.016413789 0.019186214 0.021501079 0.022010349 0.024910589 0.027412906 0.032215365 0.033861264 0.035834835 0.038007129 0.038798954 0.042940271 0.044125082 0.045627281 0.046721189 0.048664620 0.050902946 0.051905651 0.052622742 0.052688388 0.053927273 0.055302459 0.056307842 0.058260074 0.058818882 0.060033375 0.062677880 0.069740099 0.072650848 0.073222547 0.075634348 0.077929767 0.078420022 0.079682049 0.081318588 0.083004367 0.089565923 0.093703051 0.098591308 0.099759632 0.101510351 0.108168353 0.111383515 0.112263864 0.115037536 0.115692329 0.130065036 0.130450005 0.138109923 0.139757458 0.140878716 0.146752443 0.153759035 0.160929306 0.168344961 0.174814274 0.177798649 0.178193181 0.184022780 0.199101058 0.203391170 0.214466012 0.219136317 0.221108684 0.242913166 0.253397070 0.260998970 0.304448877 0.313768197 0.361444473 0.375593201 0.414752328 0.461522253 0.494601565 0.518758573 0.574802964 0.617900278 0.628170753 0.647458069 0.692551102 0.737560082 0.743971549 0.757664807 0.764568207 0.774600925 0.777845818 0.786171516 0.791400586 0.794400254 0.795299971 0.808077515 0.813705812 0.817725385 0.822015182 0.838090310 0.839530365 0.856726587 0.858714635 0.872268028 0.891970169 0.899472224 0.905664105 0.910487541 0.911825779 0.918652954 0.923389236 0.975194262 1.356902801 1.442507834</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">68</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.01780049" y3="0.03118747" z3="3.8641069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.40003955" y3="1.01962916" z3="3.54435615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.73718322" y3="-0.73555194" z3="3.52259222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01653343" y3="0.01500636" z3="4.96772631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.38061699" y3="-0.23516125" z3="3.3077689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.74763998" y3="-1.20410966" z3="3.6870909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.32163539" y3="-0.32505964" z3="2.20575344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.42364087" y3="0.83128864" z3="3.66613006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.39723492" y3="0.50233936" z3="3.2634706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16455795" y3="1.78595346" z3="3.16523093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58267136" y3="1.07473538" z3="5.16561203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37724743" y3="1.82298032" z3="5.36376828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.66563156" y3="1.51148599" z3="5.59854963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.99503728" y3="-0.17771661" z3="5.93963318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.84592708" y3="-1.46366254" z3="8.10875076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.6645554" y3="-2.05176223" z3="7.65627041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.14453785" y3="-1.24480766" z3="9.15654994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.5788751" y3="-2.33692164" z3="8.14876128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.75102277" y3="-3.21523839" z3="8.80658543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76211663" y3="-1.75252427" z3="8.61681208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.13951703" y3="-2.8288715" z3="6.76890294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.94034427" y3="-1.95354203" z3="6.12444109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.99002942" y3="-3.34896515" z3="6.29285382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08713045" y3="-3.74510694" z3="6.76884912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23180903" y3="-4.14417273" z3="5.74689922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.10450929" y3="-4.6235562" z3="7.41640609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38066236" y3="-3.06169293" z3="7.21396958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.58384981" y3="-2.17063501" z3="6.59335481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3250163" y3="-2.72468532" z3="8.26469965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.249275" y3="-3.74025068" z3="7.12697712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.67533826" y3="-1.04552051" z3="5.34972172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69627364" y3="-0.19021697" z3="7.32261371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92154326" y3="0.50676912" z3="7.66818235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24248656" y3="1.50868906" z3="9.0788931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.22449012" y3="2.01751973" z3="9.06578832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.48826981" y3="2.24123131" z3="9.41614908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29125606" y3="0.70013529" z3="9.83281166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87447918" y3="0.9589259" z3="7.70124156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.6788466" y3="0.28695609" z3="7.34472159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.80693384" y3="1.79554841" z3="6.98435283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.53750895" y3="0.21323043" z3="7.66524685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.39421948" y3="-0.22977468" z3="6.66227787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54425618" y3="-0.62538513" z3="8.38613775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36607125" y3="1.15241561" z3="7.97301699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30645788" y3="2.26917305" z3="7.44411794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91748883" y3="1.00014768" z3="8.98974206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0178,.0312,3.8641;.4,1.0196,3.5444;.7372,-.7356,3.5226;.0165,.015,4.9677;-1.3806,-.2352,3.3078;-1.7476,-1.2041,3.6871;-1.3216,-.3251,2.2058;-2.4236,.8313,3.6661;-3.3972,.5023,3.2635;-2.1646,1.786,3.1652;-2.5827,1.0747,5.1656;-3.3772,1.823,5.3638;-1.6656,1.5115,5.5985;-2.995,-.1777,5.9396;-2.8459,-1.4637,8.1088;-3.6646,-2.0518,7.6563;-3.1445,-1.2448,9.1565;-1.5789,-2.3369,8.1488;-1.751,-3.2152,8.8066;-.7621,-1.7525,8.6168;-1.1395,-2.8289,6.7689;-.9403,-1.9535,6.1244;-1.99,-3.349,6.2929;.0871,-3.7451,6.7688;.2318,-4.1442,5.7469;-.1045,-4.6236,7.4164;1.3807,-3.0617,7.214;1.5838,-2.1706,6.5934;1.325,-2.7247,8.2647;2.2493,-3.7403,7.127;-3.6753,-1.0455,5.3497;-2.6963,-.1902,7.3226;-1.9215,.5068,7.6682;-7.2425,1.5087,9.0789;-8.2245,2.0175,9.0658;-6.4883,2.2412,9.4161;-7.2913,.7001,9.8328;-6.8745,.9589,7.7012;-7.6788,.287,7.3447;-6.8069,1.7955,6.9844;-5.5375,.2132,7.6652;-5.3942,-.2298,6.6623;-5.5443,-.6254,8.3861;-4.3661,1.1524,7.973;-4.3065,2.2692,7.4441;-3.9175,1.0001,8.9897;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725217361560</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">0.001121358432 0.000253023592 0.029745165130 0.008541773046</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">-0.016554115 -0.000150128 -0.000021570 0.000146192 0.000408131 0.000740157 0.001016414 0.001357108 0.001636513 0.002307712 0.002492740 0.003175123 0.003774413 0.004335184 0.004904954 0.005408967 0.006128704 0.006340219 0.007652306 0.008959762 0.010298943 0.011919493 0.013695286 0.016411082 0.019187503 0.021489886 0.022010646 0.024914352 0.027412126 0.032229228 0.033861109 0.035844617 0.038060073 0.038804179 0.042959526 0.044128048 0.045608939 0.046720920 0.048663561 0.050905253 0.051901271 0.052623865 0.052690549 0.053931044 0.055289080 0.056383300 0.058277297 0.058802004 0.060042913 0.062679478 0.069695454 0.072648007 0.073210315 0.075636757 0.077937838 0.078378924 0.079686587 0.081340648 0.083004435 0.089555037 0.093705019 0.098582460 0.099766663 0.101513125 0.108172581 0.111394329 0.112277698 0.115030196 0.115702546 0.130060573 0.130452447 0.138097517 0.139757447 0.140898429 0.146770478 0.153758312 0.160929537 0.168345591 0.174806175 0.177799530 0.178189728 0.184014215 0.199097206 0.203359908 0.214491356 0.219124472 0.221099712 0.242930858 0.253409527 0.260992638 0.304452889 0.313778693 0.361481808 0.375568070 0.414758984 0.461559994 0.494601333 0.518767092 0.574808029 0.617856035 0.628160048 0.647456453 0.692561341 0.737563899 0.743959563 0.757662363 0.764568186 0.774596956 0.777850983 0.786169812 0.791470605 0.794416165 0.795274710 0.808073104 0.813709004 0.817717068 0.821924553 0.838070998 0.839521780 0.856734563 0.858663221 0.872240784 0.891970491 0.899473359 0.905754411 0.910490720 0.911941412 0.918639107 0.923423656 0.975194814 1.356896861 1.442509539</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">69</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.02145243" y3="0.02926678" z3="3.88666328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.40364437" y3="1.01932417" z3="3.57254023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.74688372" y3="-0.73510542" z3="3.55233738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.00857367" y3="0.01221744" z3="4.99039759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.37006714" y3="-0.24106355" z3="3.31538855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.73828181" y3="-1.21036117" z3="3.69302853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.29957138" y3="-0.33312318" z3="2.21414717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.41830177" y3="0.82450957" z3="3.66111791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.38791994" y3="0.49306817" z3="3.25293764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.15710761" y3="1.77795795" z3="3.15872364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58907245" y3="1.0719373" z3="5.15856578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.38815073" y3="1.81746381" z3="5.34861449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67703305" y3="1.51343026" z3="5.59641124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00184597" y3="-0.18023601" z3="5.93286931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.85155301" y3="-1.46740009" z3="8.10092082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.66898419" y3="-2.05547952" z3="7.6465589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.15229021" y3="-1.24901703" z3="9.14814363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.58403098" y3="-2.34000419" z3="8.14306845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.75550602" y3="-3.21700552" z3="8.80256998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76790164" y3="-1.75400614" z3="8.61006189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14349916" y3="-2.83430882" z3="6.76483519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.95131533" y3="-1.96008199" z3="6.1174486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.99055107" y3="-3.36129355" z3="6.29181426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08965499" y3="-3.7421972" z3="6.76628878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23464482" y3="-4.14474032" z3="5.74645606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.09297011" y3="-4.61891505" z3="7.41932849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.3791901" y3="-3.04705429" z3="7.2044268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.57357007" y3="-2.15801452" z3="6.57666745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32254821" y3="-2.70541772" z3="8.25231286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25133583" y3="-3.72080457" z3="7.1192737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68371253" y3="-1.04699961" z3="5.34321154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70091054" y3="-0.19391881" z3="7.31532664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92473947" y3="0.50178007" z3="7.66012655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23410008" y3="1.5128346" z3="9.08913267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21504935" y3="2.0235938" z3="9.08278637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.47636516" y3="2.24327249" z3="9.42217097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27970529" y3="0.70385725" z3="9.8426502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.8755898" y3="0.96357399" z3="7.70877542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68351698" y3="0.29409338" z3="7.35652412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81033113" y3="1.80066245" z3="6.99242242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.54036458" y3="0.21519558" z3="7.66441218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40239389" y3="-0.2266772" z3="6.65991317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54495675" y3="-0.62458923" z3="8.38424726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36640265" y3="1.15227809" z3="7.96859546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30592512" y3="2.26851376" z3="7.4392474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.9154501" y3="0.99944004" z3="8.98442726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0215,.0293,3.8867;.4036,1.0193,3.5725;.7469,-.7351,3.5523;.0086,.0122,4.9904;-1.3701,-.2411,3.3154;-1.7383,-1.2104,3.693;-1.2996,-.3331,2.2141;-2.4183,.8245,3.6611;-3.3879,.4931,3.2529;-2.1571,1.778,3.1587;-2.5891,1.0719,5.1586;-3.3882,1.8175,5.3486;-1.677,1.5134,5.5964;-3.0018,-.1802,5.9329;-2.8516,-1.4674,8.1009;-3.669,-2.0555,7.6466;-3.1523,-1.249,9.1481;-1.584,-2.34,8.1431;-1.7555,-3.217,8.8026;-.7679,-1.754,8.6101;-1.1435,-2.8343,6.7648;-.9513,-1.9601,6.1174;-1.9906,-3.3613,6.2918;.0897,-3.7422,6.7663;.2346,-4.1447,5.7465;-.093,-4.6189,7.4193;1.3792,-3.0471,7.2044;1.5736,-2.158,6.5767;1.3225,-2.7054,8.2523;2.2513,-3.7208,7.1193;-3.6837,-1.047,5.3432;-2.7009,-.1939,7.3153;-1.9247,.5018,7.6601;-7.2341,1.5128,9.0891;-8.215,2.0236,9.0828;-6.4764,2.2433,9.4222;-7.2797,.7039,9.8427;-6.8756,.9636,7.7088;-7.6835,.2941,7.3565;-6.8103,1.8007,6.9924;-5.5404,.2152,7.6644;-5.4024,-.2267,6.6599;-5.545,-.6246,8.3842;-4.3664,1.1523,7.9686;-4.3059,2.2685,7.4392;-3.9155,.9994,8.9844;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725221150336</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">0.000700003657 0.000149360863 0.027545280277 0.008499789008</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">-0.016553687 -0.000074613 0.000098637 0.000135238 0.000390242 0.000690296 0.000969864 0.001337458 0.001600506 0.002261621 0.002482013 0.003177482 0.003771523 0.004333085 0.004919986 0.005409769 0.006123994 0.006341913 0.007654774 0.008958170 0.010299169 0.011910808 0.013689104 0.016410206 0.019188721 0.021489452 0.022012645 0.024914932 0.027412177 0.032228928 0.033861148 0.035845914 0.038056167 0.038809299 0.042977648 0.044131524 0.045612430 0.046720872 0.048663603 0.050905853 0.051905517 0.052624399 0.052690593 0.053939755 0.055294250 0.056405039 0.058277172 0.058813683 0.060050335 0.062676867 0.069716695 0.072647041 0.073215598 0.075641852 0.077936507 0.078397468 0.079693416 0.081341709 0.083006897 0.089554711 0.093710308 0.098583021 0.099767103 0.101513317 0.108173100 0.111398593 0.112279112 0.115030209 0.115706015 0.130060432 0.130452671 0.138100704 0.139758573 0.140912220 0.146772002 0.153757852 0.160930423 0.168345868 0.174813681 0.177799673 0.178190010 0.184013127 0.199111132 0.203361158 0.214496960 0.219121872 0.221095743 0.242937568 0.253435799 0.260991662 0.304451330 0.313778806 0.361509720 0.375568576 0.414770434 0.461582076 0.494602473 0.518767197 0.574812707 0.617869301 0.628160455 0.647495054 0.692585686 0.737565211 0.743962268 0.757668018 0.764572041 0.774599504 0.777851899 0.786174650 0.791569104 0.794445266 0.795281538 0.808073084 0.813710343 0.817722825 0.821927314 0.838070190 0.839526404 0.856738778 0.858682905 0.872256149 0.891970719 0.899482080 0.905767205 0.910493982 0.911979219 0.918638965 0.923431539 0.975194930 1.356909861 1.442533491</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">70</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.02987047" y3="0.03907123" z3="3.90100332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.40682857" y3="1.02991043" z3="3.58124974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.76091766" y3="-0.72334932" z3="3.57340468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01364684" y3="0.02795161" z3="5.00475396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.35756443" y3="-0.24274534" z3="3.32639373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.72079829" y3="-1.21290067" z3="3.70704973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.28160209" y3="-0.34045042" z3="2.22559621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.41368697" y3="0.81729674" z3="3.66345502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.37923832" y3="0.4781062" z3="3.25163206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.15581735" y3="1.77080397" z3="3.15994377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59319053" y3="1.06773795" z3="5.15915662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.39694699" y3="1.80974655" z3="5.34318724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68595108" y3="1.51572251" z3="5.601244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00450724" y3="-0.18399956" z3="5.93445309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.85240385" y3="-1.46919423" z3="8.10378467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.67233358" y3="-2.05751036" z3="7.65358308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.14855563" y3="-1.24937169" z3="9.15222514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.58452856" y3="-2.34153931" z3="8.14178323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.75133638" y3="-3.21522229" z3="8.80716758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76594934" y3="-1.75263251" z3="8.60056738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.15277292" y3="-2.84306932" z3="6.76306288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.97099965" y3="-1.97269217" z3="6.10695593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.00144675" y3="-3.37984588" z3="6.30187559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08535267" y3="-3.74399976" z3="6.76105969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.22296539" y3="-4.15553823" z3="5.74264701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.08839076" y3="-4.61627307" z3="7.42168843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37456602" y3="-3.03838427" z3="7.18251198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55874618" y3="-2.15204315" z3="6.54912217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32641065" y3="-2.68908166" z3="8.2292513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25061596" y3="-3.70677541" z3="7.0940755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68537522" y3="-1.05195175" z3="5.34567939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70391263" y3="-0.19594007" z3="7.3171406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92716435" y3="0.49963384" z3="7.66083947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23235125" y3="1.52172479" z3="9.08599668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21364901" y3="2.03209011" z3="9.07757591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.47426613" y3="2.2548718" z3="9.41294391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.276457" y3="0.71775238" z3="9.84508992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87583903" y3="0.96358363" z3="7.70860432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68485187" y3="0.29245857" z3="7.36097656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81076737" y3="1.79645084" z3="6.98711997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.5415455" y3="0.21326477" z3="7.66687889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40453117" y3="-0.23084248" z3="6.66349818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54787168" y3="-0.62488441" z3="8.38839158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.3657641" y3="1.14924001" z3="7.96904341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30546833" y3="2.26551376" z3="7.4385613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91605386" y3="0.99776186" z3="8.9856634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0299,.0391,3.901;.4068,1.0299,3.5812;.7609,-.7233,3.5734;.0136,.028,5.0048;-1.3576,-.2427,3.3264;-1.7208,-1.2129,3.707;-1.2816,-.3405,2.2256;-2.4137,.8173,3.6635;-3.3792,.4781,3.2516;-2.1558,1.7708,3.1599;-2.5932,1.0677,5.1592;-3.3969,1.8097,5.3432;-1.686,1.5157,5.6012;-3.0045,-.184,5.9345;-2.8524,-1.4692,8.1038;-3.6723,-2.0575,7.6536;-3.1486,-1.2494,9.1522;-1.5845,-2.3415,8.1418;-1.7513,-3.2152,8.8072;-.7659,-1.7526,8.6006;-1.1528,-2.8431,6.7631;-.971,-1.9727,6.107;-2.0014,-3.3798,6.3019;.0854,-3.744,6.7611;.223,-4.1555,5.7426;-.0884,-4.6163,7.4217;1.3746,-3.0384,7.1825;1.5587,-2.152,6.5491;1.3264,-2.6891,8.2293;2.2506,-3.7068,7.0941;-3.6854,-1.052,5.3457;-2.7039,-.1959,7.3171;-1.9272,.4996,7.6608;-7.2324,1.5217,9.086;-8.2136,2.0321,9.0776;-6.4743,2.2549,9.4129;-7.2765,.7178,9.8451;-6.8758,.9636,7.7086;-7.6849,.2925,7.361;-6.8108,1.7965,6.9871;-5.5415,.2133,7.6669;-5.4045,-.2308,6.6635;-5.5479,-.6249,8.3884;-4.3658,1.1492,7.969;-4.3055,2.2655,7.4386;-3.9161,.9978,8.9857;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725220290175</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">0.001061105045 0.000226397928 0.029198774036 0.008542337643</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">-0.016547973 -0.000046806 0.000044556 0.000170002 0.000297946 0.000713087 0.000988794 0.001381531 0.001622704 0.002359185 0.002495506 0.003166189 0.003593763 0.004319877 0.004863270 0.005408263 0.006125300 0.006322482 0.007650723 0.008972831 0.010300920 0.011914939 0.013662944 0.016401998 0.019182691 0.021485322 0.022002309 0.024916444 0.027413811 0.032231756 0.033860985 0.035846404 0.038035655 0.038810487 0.042975812 0.044127838 0.045580638 0.046720467 0.048662505 0.050904686 0.051902788 0.052624982 0.052687663 0.053945138 0.055312980 0.056414488 0.058279399 0.058820249 0.060063130 0.062706865 0.069623974 0.072641368 0.073203417 0.075637503 0.077938057 0.078327669 0.079706962 0.081344690 0.083006795 0.089555952 0.093722587 0.098586409 0.099769467 0.101514006 0.108175833 0.111403059 0.112289335 0.115030319 0.115716819 0.130062410 0.130454216 0.138091189 0.139758840 0.140957016 0.146771046 0.153757321 0.160933346 0.168347044 0.174804255 0.177798781 0.178189014 0.184014537 0.199094531 0.203362644 0.214504107 0.219125088 0.221089873 0.242908286 0.253447872 0.260993667 0.304457633 0.313780051 0.361517666 0.375570753 0.414776743 0.461585802 0.494603372 0.518760913 0.574804411 0.617849954 0.628161601 0.647508655 0.692580452 0.737566654 0.743961023 0.757676926 0.764575811 0.774603831 0.777854127 0.786175316 0.791650905 0.794444674 0.795245946 0.808075038 0.813710091 0.817724081 0.821924816 0.838068100 0.839527313 0.856755815 0.858700115 0.872223386 0.891970590 0.899461828 0.905791131 0.910490488 0.912035867 0.918641354 0.923460438 0.975193894 1.356905611 1.442527855</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">71</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.03497903" y3="0.04913111" z3="3.92404473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.40494491" y3="1.04357275" z3="3.60898355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.77681507" y3="-0.70522201" z3="3.60260345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.00916665" y3="0.03815502" z3="5.02750835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.34529907" y3="-0.24675731" z3="3.33710283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.70344443" y3="-1.21879178" z3="3.71783774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.25936363" y3="-0.34737089" z3="2.23754797">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.41338901" y3="0.80652226" z3="3.66072024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.37359774" y3="0.45708873" z3="3.24500242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16038399" y3="1.75914847" z3="3.1524042">
                           <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>
                        <atom elementType="C" id="a14" x3="-3.00964306" y3="-0.18637792" z3="5.9333518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.85051488" y3="-1.46645078" z3="8.10543289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.58266605" y3="-2.33922582" z3="8.13941395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.74739952" y3="-3.21203663" z3="8.80579977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76171743" y3="-1.75071725" z3="8.59423248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.15670383" y3="-2.84293066" z3="6.76008648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</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">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08047181" y3="-3.74562984" z3="6.75299314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.21315527" y3="-4.15677719" z3="5.73508537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.08839216" y3="-4.61716952" z3="7.41725562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37337266" y3="-3.04120745" z3="7.16642169">
                           <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="a29" x3="1.33002813" y3="-2.6908865" z3="8.21172063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24675324" y3="-3.71256684" z3="7.07438141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68809419" y3="-1.05804961" z3="5.34769579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70683331" y3="-0.19407263" z3="7.31611823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92965242" y3="0.50307876" z3="7.65582372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.2298197" y3="1.52935634" z3="9.08467947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21063527" y3="2.04046401" z3="9.07472486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.47061371" y3="2.26378271" z3="9.40570156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27344602" y3="0.72993077" z3="9.8486762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87578107" y3="0.96275086" z3="7.7100327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68594808" y3="0.2907058" z3="7.36742782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81067468" y3="1.79153677" z3="6.98388695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.54233175" y3="0.21088557" z3="7.67078855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40688766" y3="-0.23886018" z3="6.66936727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54856763" y3="-0.62363728" z3="8.39700975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36522634" y3="1.14745847" z3="7.96746471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30730712" y3="2.26309505" z3="7.43501631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91516112" y3="0.99933429" z3="8.98452846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.035,.0491,3.924;.4049,1.0436,3.609;.7768,-.7052,3.6026;.0092,.0382,5.0275;-1.3453,-.2468,3.3371;-1.7034,-1.2188,3.7178;-1.2594,-.3474,2.2375;-2.4134,.8065,3.6607;-3.3736,.4571,3.245;-2.1604,1.7591,3.1524;-2.604,1.0648,5.1541;-3.4144,1.8016,5.3297;-1.7028,1.5217,5.5986;-3.0096,-.1864,5.9334;-2.8505,-1.4665,8.1054;-3.6718,-2.056,7.6598;-3.1423,-1.245,9.1545;-1.5827,-2.3392,8.1394;-1.7474,-3.212,8.8058;-.7617,-1.7507,8.5942;-1.1567,-2.8429,6.7601;-.9765,-1.9735,6.1031;-2.007,-3.3773,6.3021;.0805,-3.7456,6.753;.2132,-4.1568,5.7351;-.0884,-4.6172,7.4173;1.3734,-3.0412,7.1664;1.5546,-2.1571,6.5271;1.33,-2.6909,8.2117;2.2468,-3.7126,7.0744;-3.6881,-1.058,5.3477;-2.7068,-.1941,7.3161;-1.9297,.5031,7.6558;-7.2298,1.5294,9.0847;-8.2106,2.0405,9.0747;-6.4706,2.2638,9.4057;-7.2734,.7299,9.8487;-6.8758,.9628,7.71;-7.6859,.2907,7.3674;-6.8107,1.7915,6.9839;-5.5423,.2109,7.6708;-5.4069,-.2389,6.6694;-5.5486,-.6236,8.397;-4.3652,1.1475,7.9675;-4.3073,2.2631,7.435;-3.9152,.9993,8.9845;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725216554900</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">0.001463423686 0.000248651618 0.033793540998 0.008645643925</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">-0.016548589 -0.000187035 0.000031096 0.000149613 0.000316365 0.000719201 0.000984894 0.001383874 0.001604162 0.002390249 0.002503459 0.003161081 0.003574437 0.004319727 0.004855105 0.005408719 0.006127553 0.006324688 0.007649731 0.008980371 0.010311845 0.011919118 0.013660201 0.016404625 0.019186943 0.021483977 0.022001818 0.024917814 0.027414822 0.032232859 0.033861065 0.035847191 0.038032486 0.038811733 0.042985380 0.044130637 0.045582742 0.046720454 0.048664207 0.050904620 0.051909409 0.052629710 0.052687793 0.053954597 0.055332068 0.056422019 0.058280565 0.058831250 0.060088663 0.062723465 0.069659795 0.072641814 0.073212608 0.075642027 0.077937665 0.078373067 0.079730450 0.081346610 0.083006649 0.089559115 0.093725924 0.098587421 0.099770942 0.101514348 0.108178763 0.111404633 0.112291155 0.115032516 0.115720830 0.130063126 0.130454492 0.138093420 0.139759927 0.140975818 0.146777418 0.153757333 0.160932548 0.168348066 0.174807819 0.177798642 0.178189153 0.184013165 0.199114511 0.203363823 0.214505075 0.219128436 0.221086594 0.242892699 0.253452667 0.260995850 0.304463335 0.313783654 0.361542786 0.375572372 0.414789097 0.461599597 0.494603672 0.518762540 0.574813558 0.617860533 0.628163396 0.647518756 0.692594795 0.737568462 0.743967487 0.757692889 0.764580996 0.774606600 0.777856626 0.786176233 0.791692386 0.794495525 0.795263857 0.808080668 0.813710652 0.817729684 0.821926652 0.838068592 0.839528913 0.856800226 0.858729773 0.872249435 0.891971162 0.899480959 0.905795882 0.910492446 0.912159926 0.918647298 0.923494344 0.975194531 1.356909664 1.442528742</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">72</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.03674014" y3="0.06293012" z3="3.92829286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.40066312" y3="1.05883865" z3="3.60871172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.78399811" y3="-0.68891369" z3="3.61241504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.00783365" y3="0.05616436" z3="5.03196992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.33930865" y3="-0.24382915" z3="3.3394913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.69150473" y3="-1.21680015" z3="3.72411755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.24865085" y3="-0.34961165" z3="2.24011778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.41479745" y3="0.80332549" z3="3.65574004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.37157748" y3="0.44556329" z3="3.23986051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16699518" y3="1.75549777" z3="3.14445841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61055209" y3="1.06557691" z3="5.14731804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.42639846" y3="1.79768149" z3="5.31800156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.7136014" y3="1.53096547" z3="5.59252906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.0099448" y3="-0.18507799" z3="5.93050912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.84370213" y3="-1.45698527" z3="8.10688728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.6665733" y3="-2.04956488" z3="7.66766157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.13065205" y3="-1.23190761" z3="9.15676514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.57445725" y3="-2.32750328" z3="8.13766311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73516081" y3="-3.19840106" z3="8.8085632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75188601" y3="-1.73605883" z3="8.58674615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.15429815" y3="-2.8348992" z3="6.75720395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.9628336" y3="-1.96710918" z3="6.1005442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.01184456" y3="-3.35954189" z3="6.29847149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.07112473" y3="-3.7528716" z3="6.75117107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.20060488" y3="-4.1654499" z3="5.73174057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.11365287" y3="-4.62320579" z3="7.41069386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.370696" y3="-3.06575947" z3="7.17103139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.56607003" y3="-2.18169128" z3="6.53814069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32851782" y3="-2.71701628" z3="8.21808437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23713105" y3="-3.74636038" z3="7.08057021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68540426" y3="-1.06132352" z3="5.3481059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70542198" y3="-0.18720017" z3="7.31260932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93069298" y3="0.51407488" z3="7.64927219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23012006" y3="1.52349031" z3="9.08787821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.2115949" y3="2.03343955" z3="9.07939138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.4711598" y3="2.25910572" z3="9.40708596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27122835" y3="0.72442868" z3="9.85236338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87797234" y3="0.95640042" z3="7.71306886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68711234" y3="0.28157004" z3="7.37297312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81667802" y3="1.78456489" z3="6.98578593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.54221313" y3="0.20859277" z3="7.67217577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40798717" y3="-0.24304289" z3="6.67167196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54385445" y3="-0.62397694" z3="8.40044466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36773493" y3="1.15050706" z3="7.96319415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.31533846" y3="2.26462585" z3="7.42673576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91444337" y3="1.00721459" z3="8.97966056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0367,.0629,3.9283;.4007,1.0588,3.6087;.784,-.6889,3.6124;.0078,.0562,5.032;-1.3393,-.2438,3.3395;-1.6915,-1.2168,3.7241;-1.2487,-.3496,2.2401;-2.4148,.8033,3.6557;-3.3716,.4456,3.2399;-2.167,1.7555,3.1445;-2.6106,1.0656,5.1473;-3.4264,1.7977,5.318;-1.7136,1.531,5.5925;-3.0099,-.1851,5.9305;-2.8437,-1.457,8.1069;-3.6666,-2.0496,7.6677;-3.1307,-1.2319,9.1568;-1.5745,-2.3275,8.1377;-1.7352,-3.1984,8.8086;-.7519,-1.7361,8.5867;-1.1543,-2.8349,6.7572;-.9628,-1.9671,6.1005;-2.0118,-3.3595,6.2985;.0711,-3.7529,6.7512;.2006,-4.1654,5.7317;-.1137,-4.6232,7.4107;1.3707,-3.0658,7.171;1.5661,-2.1817,6.5381;1.3285,-2.717,8.2181;2.2371,-3.7464,7.0806;-3.6854,-1.0613,5.3481;-2.7054,-.1872,7.3126;-1.9307,.5141,7.6493;-7.2301,1.5235,9.0879;-8.2116,2.0334,9.0794;-6.4712,2.2591,9.4071;-7.2712,.7244,9.8524;-6.878,.9564,7.7131;-7.6871,.2816,7.373;-6.8167,1.7846,6.9858;-5.5422,.2086,7.6722;-5.408,-.243,6.6717;-5.5439,-.624,8.4004;-4.3677,1.1505,7.9632;-4.3153,2.2646,7.4267;-3.9144,1.0072,8.9797;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725211788797</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">0.001588113298 0.000307960389 0.027911191232 0.008522995299</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">-0.016548340 -0.000222445 0.000103457 0.000145050 0.000301416 0.000719397 0.000985592 0.001383781 0.001611654 0.002443404 0.002521199 0.003163817 0.003575307 0.004320863 0.004854789 0.005409850 0.006128710 0.006326641 0.007650135 0.008983578 0.010335853 0.011922400 0.013661783 0.016408867 0.019192268 0.021483891 0.022002136 0.024917441 0.027415191 0.032233135 0.033861118 0.035847892 0.038032775 0.038812421 0.042995469 0.044146572 0.045585382 0.046720528 0.048666511 0.050904676 0.051917650 0.052631970 0.052687868 0.053961741 0.055348762 0.056441043 0.058287652 0.058840162 0.060112220 0.062718482 0.069719678 0.072642567 0.073226799 0.075647403 0.077946689 0.078435398 0.079759432 0.081344960 0.083006943 0.089565686 0.093736257 0.098591118 0.099772228 0.101514721 0.108179625 0.111404726 0.112290493 0.115032857 0.115720912 0.130064970 0.130455513 0.138093871 0.139759526 0.141009714 0.146786349 0.153759572 0.160932148 0.168347910 0.174808145 0.177798504 0.178190769 0.184012364 0.199139097 0.203363706 0.214504093 0.219124940 0.221091133 0.242902382 0.253452936 0.260993917 0.304463928 0.313789641 0.361594136 0.375572271 0.414792504 0.461636861 0.494603551 0.518764413 0.574814776 0.617863639 0.628164060 0.647529569 0.692599815 0.737568447 0.743982248 0.757723143 0.764582972 0.774606500 0.777856971 0.786177483 0.791842713 0.794585368 0.795276992 0.808081990 0.813713160 0.817737575 0.821926858 0.838068578 0.839528958 0.856832437 0.858791413 0.872287807 0.891971160 0.899497762 0.905795185 0.910493225 0.912368686 0.918650382 0.923570541 0.975195839 1.356911882 1.442540914</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">73</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.03404359" y3="0.06066924" z3="3.91342815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.39890016" y3="1.05468351" z3="3.59083539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.77744408" y3="-0.69283742" z3="3.59416367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01193885" y3="0.05611028" z3="5.0169092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.34637841" y3="-0.2439579" z3="3.33263965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.69926642" y3="-1.21559727" z3="3.71921102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.26332931" y3="-0.3494548" z3="2.23340513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.41769352" y3="0.80601566" z3="3.65441779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.37712405" y3="0.45071747" z3="3.24222886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16975636" y3="1.75753937" z3="3.14171261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.60625147" y3="1.06948843" z3="5.14700031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.41873151" y3="1.80404724" z3="5.3212756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70593059" y3="1.53132318" z3="5.58787526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00567884" y3="-0.17980927" z3="5.93244798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.83971911" y3="-1.44891473" z3="8.1101362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.66316501" y3="-2.04093433" z3="7.67181182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.12567507" y3="-1.22334284" z3="9.15999611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.57217787" y3="-2.32223281" z3="8.13978398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73761719" y3="-3.19683083" z3="8.80327037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.74995264" y3="-1.73662166" z3="8.59566878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14858695" y3="-2.82207602" z3="6.75825604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.9445783" y3="-1.95025357" z3="6.11101829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.00803937" y3="-3.33184225" z3="6.28888008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.06803255" y3="-3.75239938" z3="6.75077986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.20204578" y3="-4.15241906" z3="5.72878924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.12721441" y3="-4.62893539" z3="7.4015308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37213199" y3="-3.08355429" z3="7.18779886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.58124658" y3="-2.19623084" z3="6.56132976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3241893" y3="-2.74492747" z3="8.23670426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23094117" y3="-3.77402672" z3="7.09786149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68030533" y3="-1.05745875" z3="5.35123996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70214155" y3="-0.1794842" z3="7.31502652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92824952" y3="0.52302385" z3="7.65114249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23529532" y3="1.51253741" z3="9.08893739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21993759" y3="2.01659601" z3="9.08083947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.48103693" y3="2.25191391" z3="9.41112306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27224855" y3="0.71118975" z3="9.85134644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87881258" y3="0.9508882" z3="7.71300081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68432618" y3="0.27292303" z3="7.37067582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.82120959" y3="1.7810956" z3="6.98778907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.53963236" y3="0.20939484" z3="7.67122207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40352871" y3="-0.24134808" z3="6.67052966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.53773505" y3="-0.62342439" z3="8.3991845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36854627" y3="1.15528453" z3="7.96197036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.31872079" y3="2.26858327" z3="7.42368072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91629012" y3="1.0153457" z3="8.97901334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.034,.0607,3.9134;.3989,1.0547,3.5908;.7774,-.6928,3.5942;.0119,.0561,5.0169;-1.3464,-.244,3.3326;-1.6993,-1.2156,3.7192;-1.2633,-.3495,2.2334;-2.4177,.806,3.6544;-3.3771,.4507,3.2422;-2.1698,1.7575,3.1417;-2.6063,1.0695,5.147;-3.4187,1.804,5.3213;-1.7059,1.5313,5.5879;-3.0057,-.1798,5.9324;-2.8397,-1.4489,8.1101;-3.6632,-2.0409,7.6718;-3.1257,-1.2233,9.16;-1.5722,-2.3222,8.1398;-1.7376,-3.1968,8.8033;-.75,-1.7366,8.5957;-1.1486,-2.8221,6.7583;-.9446,-1.9503,6.111;-2.008,-3.3318,6.2889;.068,-3.7524,6.7508;.202,-4.1524,5.7288;-.1272,-4.6289,7.4015;1.3721,-3.0836,7.1878;1.5812,-2.1962,6.5613;1.3242,-2.7449,8.2367;2.2309,-3.774,7.0979;-3.6803,-1.0575,5.3512;-2.7021,-.1795,7.315;-1.9282,.523,7.6511;-7.2353,1.5125,9.0889;-8.2199,2.0166,9.0808;-6.481,2.2519,9.4111;-7.2722,.7112,9.8513;-6.8788,.9509,7.713;-7.6843,.2729,7.3707;-6.8212,1.7811,6.9878;-5.5396,.2094,7.6712;-5.4035,-.2413,6.6705;-5.5377,-.6234,8.3992;-4.3685,1.1553,7.962;-4.3187,2.2686,7.4237;-3.9163,1.0153,8.979;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725212264641</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">0.001985092164 0.000288001942 0.030989791063 0.008511366472</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">-0.016550168 -0.000211864 0.000126470 0.000150349 0.000332982 0.000719601 0.000983784 0.001383537 0.001626052 0.002466895 0.002589529 0.003165455 0.003575472 0.004321775 0.004855245 0.005412452 0.006131546 0.006327245 0.007653039 0.008985836 0.010345933 0.011922077 0.013666731 0.016414315 0.019201822 0.021484383 0.022003709 0.024918668 0.027415883 0.032233304 0.033861118 0.035848263 0.038032841 0.038812761 0.043009682 0.044163499 0.045585142 0.046722458 0.048669344 0.050904798 0.051932612 0.052643060 0.052688852 0.053975499 0.055362374 0.056442372 0.058289641 0.058845606 0.060125590 0.062719180 0.069801854 0.072651382 0.073243476 0.075656028 0.077950591 0.078527036 0.079792133 0.081345575 0.083006824 0.089579199 0.093738892 0.098592956 0.099771796 0.101515207 0.108180578 0.111405303 0.112291017 0.115035175 0.115721406 0.130074538 0.130456916 0.138094976 0.139759266 0.141032081 0.146806250 0.153763330 0.160932534 0.168348489 0.174809249 0.177799061 0.178192580 0.184013190 0.199162778 0.203365467 0.214505371 0.219131161 0.221116276 0.242918477 0.253451351 0.260995928 0.304468412 0.313803746 0.361631334 0.375574732 0.414808571 0.461653952 0.494603683 0.518768364 0.574819676 0.617864464 0.628170971 0.647529301 0.692612932 0.737570388 0.744012702 0.757777197 0.764583162 0.774609396 0.777857508 0.786178488 0.791873214 0.794656003 0.795277227 0.808086953 0.813713713 0.817741100 0.821927579 0.838068653 0.839529291 0.856855418 0.858862462 0.872338716 0.891973136 0.899529925 0.905798877 0.910493415 0.912753154 0.918651262 0.923650928 0.975195985 1.356914988 1.442541133</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">74</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.02807296" y3="0.05306969" z3="3.89015364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.39861667" y3="1.0445403" z3="3.56543981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.76234623" y3="-0.70626849" z3="3.56317388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.0154733" y3="0.04629709" z3="4.99398051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.35988611" y3="-0.23874013" z3="3.32183934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.71630662" y3="-1.20895123" z3="3.70890706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.28708906" y3="-0.34148285" z3="2.22112968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.42037169" y3="0.81752529" z3="3.65718496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.38529137" y3="0.47270573" z3="3.24969841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16813758" y3="1.77010001" z3="3.14883383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59737301" y3="1.07284195" z3="5.1523396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40437509" y3="1.81185964" z3="5.33547582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69099568" y3="1.52638957" z3="5.59038683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00168782" y3="-0.17767292" z3="5.9332126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.84161163" y3="-1.45293089" z3="8.10783168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.66305967" y3="-2.04406282" z3="7.66458433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.13242444" y3="-1.22950444" z3="9.15684047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.57365135" y3="-2.32501895" z3="8.14221784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.74070574" y3="-3.20001754" z3="8.80634993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75331118" y3="-1.73789257" z3="8.60105056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14387147" y3="-2.82376678" z3="6.76168496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.93953507" y3="-1.95178892" z3="6.11442377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.0001205" y3="-3.33803284" z3="6.2899445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.07415548" y3="-3.75119733" z3="6.75971392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.21325726" y3="-4.15134128" z3="5.73665434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.1266079" y3="-4.62860048" z3="7.40533836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37413643" y3="-3.08140882" z3="7.20546315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.58590209" y3="-2.19073837" z3="6.5870605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32168088" y3="-2.74665702" z3="8.25668053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23542851" y3="-3.76845261" z3="7.11690132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.67923572" y3="-1.05111851" z3="5.34875577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69986066" y3="-0.1823073" z3="7.31573467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92618842" y3="0.5185708" z3="7.65553361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23651081" y3="1.50760465" z3="9.0880712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.22003541" y3="2.01319931" z3="9.08069744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.48196915" y3="2.24375871" z3="9.41556038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27665957" y3="0.70266754" z3="9.84621911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87746863" y3="0.95236455" z3="7.71022748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68263959" y3="0.27675997" z3="7.36298522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.817308" y3="1.78567172" z3="6.9889261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.53881375" y3="0.21011728" z3="7.66814467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40112549" y3="-0.23751858" z3="6.66621575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.53851135" y3="-0.62504349" z3="8.39341366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36820701" y3="1.1548063" z3="7.96385951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.31589016" y3="2.26897885" z3="7.42819567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91620193" y3="1.01114245" z3="8.98085188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0281,.0531,3.8902;.3986,1.0445,3.5654;.7623,-.7063,3.5632;.0155,.0463,4.994;-1.3599,-.2387,3.3218;-1.7163,-1.209,3.7089;-1.2871,-.3415,2.2211;-2.4204,.8175,3.6572;-3.3853,.4727,3.2497;-2.1681,1.7701,3.1488;-2.5974,1.0728,5.1523;-3.4044,1.8119,5.3355;-1.691,1.5264,5.5904;-3.0017,-.1777,5.9332;-2.8416,-1.4529,8.1078;-3.6631,-2.0441,7.6646;-3.1324,-1.2295,9.1568;-1.5737,-2.325,8.1422;-1.7407,-3.2,8.8063;-.7533,-1.7379,8.6011;-1.1439,-2.8238,6.7617;-.9395,-1.9518,6.1144;-2.0001,-3.338,6.2899;.0742,-3.7512,6.7597;.2133,-4.1513,5.7367;-.1266,-4.6286,7.4053;1.3741,-3.0814,7.2055;1.5859,-2.1907,6.5871;1.3217,-2.7467,8.2567;2.2354,-3.7685,7.1169;-3.6792,-1.0511,5.3488;-2.6999,-.1823,7.3157;-1.9262,.5186,7.6555;-7.2365,1.5076,9.0881;-8.22,2.0132,9.0807;-6.482,2.2438,9.4156;-7.2767,.7027,9.8462;-6.8775,.9524,7.7102;-7.6826,.2768,7.363;-6.8173,1.7857,6.9889;-5.5388,.2101,7.6681;-5.4011,-.2375,6.6662;-5.5385,-.625,8.3934;-4.3682,1.1548,7.9639;-4.3159,2.269,7.4282;-3.9162,1.0111,8.9809;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725217468401</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">0.001568248573 0.000254281882 0.031709172505 0.008502798043</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">-0.016549480 -0.000182111 0.000103652 0.000146512 0.000391039 0.000658579 0.000815735 0.001055910 0.001469573 0.002277553 0.002575271 0.003063415 0.003472846 0.004298235 0.004845583 0.005408921 0.006082987 0.006328799 0.007651540 0.008930333 0.010307003 0.011924210 0.013599482 0.016417350 0.019201634 0.021485045 0.022004697 0.024919366 0.027417171 0.032232791 0.033861135 0.035848234 0.037976001 0.038810698 0.043012272 0.044171623 0.045560619 0.046726731 0.048672647 0.050904958 0.051927471 0.052658012 0.052687285 0.053981459 0.055366509 0.056467842 0.058291680 0.058852391 0.060133254 0.062681396 0.069799362 0.072610316 0.073243177 0.075657469 0.077951888 0.078430893 0.079831829 0.081339930 0.083010244 0.089546674 0.093715541 0.098562118 0.099772539 0.101512196 0.108179070 0.111399274 0.112289855 0.115038039 0.115712432 0.130082207 0.130457405 0.138089250 0.139757702 0.141032253 0.146825013 0.153756954 0.160933259 0.168340377 0.174803085 0.177799505 0.178192793 0.184008927 0.199173168 0.203366207 0.214506587 0.219140489 0.221117964 0.242915353 0.253453259 0.260989994 0.304466977 0.313808305 0.361629393 0.375578639 0.414813131 0.461665737 0.494602711 0.518762974 0.574816496 0.617717410 0.628163530 0.647512514 0.692564638 0.737570071 0.744022644 0.757804833 0.764582684 0.774599652 0.777849362 0.786180401 0.791644699 0.794740514 0.795272994 0.808080899 0.813707552 0.817742956 0.821917523 0.837963186 0.839527684 0.856865329 0.858922691 0.872371367 0.891973407 0.899553825 0.905795250 0.910480525 0.913011421 0.918652643 0.923682842 0.975189567 1.356899652 1.442541134</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">75</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.02143261" y3="0.04444079" z3="3.87310556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.39671257" y3="1.03383484" z3="3.54804875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.74870143" y3="-0.71931378" z3="3.54067639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01546146" y3="0.03649735" z3="4.97688501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.37195795" y3="-0.23743511" z3="3.31157251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.73225975" y3="-1.20712573" z3="3.69563114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.30704786" y3="-0.33485065" z3="2.21036198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.42493814" y3="0.82340323" z3="3.65795447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.39397299" y3="0.48520415" z3="3.25276248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.17039658" y3="1.77718125" z3="3.15285504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59328043" y3="1.0735462" z3="5.15532674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.3943574" y3="1.81677078" z3="5.34565871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68201229" y3="1.51922998" z3="5.59097621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00070852" y3="-0.17810573" z3="5.93316094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.84471188" y3="-1.45944363" z3="8.10414789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.66377811" y3="-2.04921911" z3="7.65469497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.1408348" y3="-1.23936502" z3="9.15243857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.57672296" y3="-2.33170343" z3="8.14236442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.74860076" y3="-3.21119555" z3="8.79803943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76065068" y3="-1.74810635" z3="8.6118359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.13658073" y3="-2.82136878" z3="6.76217711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.93021247" y3="-1.94504458" z3="6.12190508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.98871224" y3="-3.33332866" z3="6.28178612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.0838571" y3="-3.74613399" z3="6.76215299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23542672" y3="-4.13333429" z3="5.73751274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.11807578" y3="-4.63116596" z3="7.39905171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37794644" y3="-3.07754113" z3="7.22780001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.59173171" y3="-2.1793464" z3="6.61876967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31418194" y3="-2.75531003" z3="8.28150145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.2412571" y3="-3.7621724" z3="7.13920322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.67956581" y3="-1.04899293" z3="5.34643381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69947163" y3="-0.18673726" z3="7.31590461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92426043" y3="0.51152138" z3="7.65780308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23534886" y3="1.50931949" z3="9.08882763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21948136" y3="2.01435135" z3="9.08157805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.48121368" y3="2.24605644" z3="9.41741002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27487138" y3="0.70327879" z3="9.84621709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.876431" y3="0.95596635" z3="7.71007398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68213209" y3="0.28130407" z3="7.36153405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81608279" y3="1.79070703" z3="6.99017816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.53845573" y3="0.21248253" z3="7.66636941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40055453" y3="-0.23090023" z3="6.66278959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.53992582" y3="-0.62569352" z3="8.38785235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36647672" y3="1.15357209" z3="7.9667285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.31074724" y3="2.26918434" z3="7.43454795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91584649" y3="1.00553809" z3="8.98328276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0214,.0444,3.8731;.3967,1.0338,3.548;.7487,-.7193,3.5407;.0155,.0365,4.9769;-1.372,-.2374,3.3116;-1.7323,-1.2071,3.6956;-1.307,-.3349,2.2104;-2.4249,.8234,3.658;-3.394,.4852,3.2528;-2.1704,1.7772,3.1529;-2.5933,1.0735,5.1553;-3.3944,1.8168,5.3457;-1.682,1.5192,5.591;-3.0007,-.1781,5.9332;-2.8447,-1.4594,8.1041;-3.6638,-2.0492,7.6547;-3.1408,-1.2394,9.1524;-1.5767,-2.3317,8.1424;-1.7486,-3.2112,8.798;-.7607,-1.7481,8.6118;-1.1366,-2.8214,6.7622;-.9302,-1.945,6.1219;-1.9887,-3.3333,6.2818;.0839,-3.7461,6.7622;.2354,-4.1333,5.7375;-.1181,-4.6312,7.3991;1.3779,-3.0775,7.2278;1.5917,-2.1793,6.6188;1.3142,-2.7553,8.2815;2.2413,-3.7622,7.1392;-3.6796,-1.049,5.3464;-2.6995,-.1867,7.3159;-1.9243,.5115,7.6578;-7.2353,1.5093,9.0888;-8.2195,2.0144,9.0816;-6.4812,2.2461,9.4174;-7.2749,.7033,9.8462;-6.8764,.956,7.7101;-7.6821,.2813,7.3615;-6.8161,1.7907,6.9902;-5.5385,.2125,7.6664;-5.4006,-.2309,6.6628;-5.5399,-.6257,8.3879;-4.3665,1.1536,7.9667;-4.3107,2.2692,7.4345;-3.9158,1.0055,8.9833;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725218593391</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">0.001460984666 0.000241063899 0.032450973967 0.008510556821</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">-0.016549766 -0.000037551 0.000095209 0.000140840 0.000410153 0.000664116 0.000816434 0.001058248 0.001477812 0.002287891 0.002577596 0.003064000 0.003473456 0.004300359 0.004847685 0.005412512 0.006085732 0.006331206 0.007654590 0.008929868 0.010317067 0.011924706 0.013600263 0.016421661 0.019205355 0.021484902 0.022005577 0.024919710 0.027417283 0.032235233 0.033861147 0.035848733 0.037977936 0.038814171 0.043019447 0.044190955 0.045560616 0.046729184 0.048676087 0.050905578 0.051932633 0.052662909 0.052693835 0.053985924 0.055381763 0.056484816 0.058294204 0.058858534 0.060146711 0.062692837 0.069831902 0.072611572 0.073254907 0.075663994 0.077958038 0.078474387 0.079859387 0.081342818 0.083013099 0.089550156 0.093716093 0.098562163 0.099772698 0.101512921 0.108179227 0.111399710 0.112291125 0.115038592 0.115712609 0.130089994 0.130457740 0.138090266 0.139758078 0.141039737 0.146830896 0.153757206 0.160933563 0.168341427 0.174809983 0.177800333 0.178197119 0.184011013 0.199184633 0.203369720 0.214508073 0.219171029 0.221129939 0.242937189 0.253454578 0.260993543 0.304469994 0.313822572 0.361643405 0.375591135 0.414830921 0.461698717 0.494603146 0.518762997 0.574817438 0.617719522 0.628164148 0.647516825 0.692587818 0.737573300 0.744029433 0.757850620 0.764583300 0.774605081 0.777854623 0.786184075 0.791672436 0.794805370 0.795273263 0.808086101 0.813708764 0.817744865 0.821927099 0.837963427 0.839527847 0.856874931 0.859005817 0.872381868 0.891974683 0.899580392 0.905809252 0.910480552 0.913249571 0.918668126 0.923746824 0.975189977 1.356900492 1.442543322</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">76</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.01388059" y3="0.04235036" z3="3.85257856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.39053617" y3="1.03305353" z3="3.53341439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.73601362" y3="-0.72084375" z3="3.50822542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01578641" y3="0.02477891" z3="4.95633355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.3848573" y3="-0.22973279" z3="3.29963706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.74618233" y3="-1.20023788" z3="3.68099753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.32822002" y3="-0.32069626" z3="2.19690186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.43018366" y3="0.83344835" z3="3.66064579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.40367092" y3="0.50354391" z3="3.26124888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.17450627" y3="1.78930596" z3="3.15996613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58637566" y3="1.07409646" z3="5.1605564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.3824377" y3="1.82087203" z3="5.36049686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.66952496" y3="1.51225986" z3="5.5926494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.99604388" y3="-0.17977384" z3="5.9338445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.84685287" y3="-1.46601208" z3="8.10242573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.6639438" y3="-2.0544379" z3="7.64740967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.14881024" y3="-1.24710684" z3="9.14937808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.5793495" y3="-2.3385063" z3="8.146958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.75329172" y3="-3.21667614" z3="8.80462614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76469486" y3="-1.75337058" z3="8.61779109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.13375762" y3="-2.83008891" z3="6.76930062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.93124411" y3="-1.95448758" z3="6.12672344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.98194762" y3="-3.34919774" z3="6.28893801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.09184014" y3="-3.74814163" z3="6.77493326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24632331" y3="-4.1394705" z3="5.75112223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.10904913" y3="-4.63150989" z3="7.41181578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38129198" y3="-3.07155949" z3="7.24069452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.5913801" y3="-2.17280495" z3="6.63304542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31449715" y3="-2.74831245" z3="8.29411518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24939506" y3="-3.75045216" z3="7.15397578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.67635732" y3="-1.04787349" z3="5.34403424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6960114" y3="-0.19277783" z3="7.31639923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92148026" y3="0.50438604" z3="7.66201775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23530741" y3="1.5075083" z3="9.08595672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21651573" y3="2.01747439" z3="9.07923042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.47881014" y3="2.2375434" z3="9.42216342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.28170449" y3="0.69677588" z3="9.83739127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87368238" y3="0.96179918" z3="7.70503218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68025876" y3="0.29222666" z3="7.34976805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.80803407" y3="1.80047233" z3="6.99057234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.53763831" y3="0.2147146" z3="7.66161128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.39779325" y3="-0.2255306" z3="6.65656797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54262686" y3="-0.62643404" z3="8.38004301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36485234" y3="1.15236469" z3="7.9693434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30415277" y3="2.26951513" z3="7.44161481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91474368" y3="0.99800185" z3="8.98539287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0139,.0424,3.8526;.3905,1.0331,3.5334;.736,-.7208,3.5082;.0158,.0248,4.9563;-1.3849,-.2297,3.2996;-1.7462,-1.2002,3.681;-1.3282,-.3207,2.1969;-2.4302,.8334,3.6606;-3.4037,.5035,3.2612;-2.1745,1.7893,3.16;-2.5864,1.0741,5.1606;-3.3824,1.8209,5.3605;-1.6695,1.5123,5.5926;-2.996,-.1798,5.9338;-2.8469,-1.466,8.1024;-3.6639,-2.0544,7.6474;-3.1488,-1.2471,9.1494;-1.5793,-2.3385,8.147;-1.7533,-3.2167,8.8046;-.7647,-1.7534,8.6178;-1.1338,-2.8301,6.7693;-.9312,-1.9545,6.1267;-1.9819,-3.3492,6.2889;.0918,-3.7481,6.7749;.2463,-4.1395,5.7511;-.109,-4.6315,7.4118;1.3813,-3.0716,7.2407;1.5914,-2.1728,6.633;1.3145,-2.7483,8.2941;2.2494,-3.7505,7.154;-3.6764,-1.0479,5.344;-2.696,-.1928,7.3164;-1.9215,.5044,7.662;-7.2353,1.5075,9.086;-8.2165,2.0175,9.0792;-6.4788,2.2375,9.4222;-7.2817,.6968,9.8374;-6.8737,.9618,7.705;-7.6803,.2922,7.3498;-6.808,1.8005,6.9906;-5.5376,.2147,7.6616;-5.3978,-.2255,6.6566;-5.5426,-.6264,8.38;-4.3649,1.1524,7.9693;-4.3042,2.2695,7.4416;-3.9147,.998,8.9854;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725217863176</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">0.001062178050 0.000190089463 0.041311286080 0.008543611267</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">-0.016547877 -0.000089693 0.000104793 0.000134525 0.000393468 0.000667326 0.000782585 0.001057634 0.001472804 0.002288437 0.002574476 0.003065501 0.003463734 0.004297579 0.004847440 0.005414239 0.006087657 0.006337500 0.007657925 0.008932230 0.010322344 0.011924976 0.013597937 0.016428314 0.019207316 0.021485137 0.022004899 0.024920107 0.027416959 0.032235269 0.033861245 0.035849804 0.037979591 0.038816095 0.043035310 0.044209577 0.045564168 0.046731274 0.048677455 0.050905177 0.051938874 0.052664572 0.052693959 0.053989908 0.055396987 0.056514625 0.058294071 0.058856468 0.060149553 0.062699952 0.069835728 0.072613439 0.073262731 0.075670376 0.077956524 0.078508526 0.079874488 0.081346577 0.083016059 0.089552947 0.093716723 0.098562262 0.099772906 0.101514286 0.108179265 0.111399815 0.112292147 0.115038307 0.115715454 0.130097341 0.130458016 0.138089486 0.139756707 0.141046553 0.146828343 0.153757508 0.160934567 0.168342760 0.174817467 0.177799804 0.178205601 0.184013384 0.199180321 0.203378783 0.214514968 0.219170486 0.221132136 0.242942988 0.253455968 0.260984020 0.304471122 0.313843844 0.361648176 0.375609361 0.414839793 0.461714491 0.494603826 0.518763308 0.574819183 0.617720725 0.628164576 0.647531372 0.692615555 0.737576270 0.744034486 0.757891779 0.764583232 0.774611187 0.777863042 0.786191038 0.791678052 0.794824649 0.795281099 0.808092480 0.813709973 0.817747292 0.821943762 0.837965640 0.839527833 0.856875870 0.859026436 0.872358947 0.891977297 0.899573928 0.905817234 0.910480431 0.913365980 0.918664160 0.923800421 0.975190248 1.356902799 1.442546654</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">77</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.02000596" y3="0.04090747" z3="3.87198001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.39707251" y3="1.03103811" z3="3.55135953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.74501847" y3="-0.72260331" z3="3.53460699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01553204" y3="0.02711986" z3="4.9756998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.37475941" y3="-0.23499949" z3="3.31176116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.73686092" y3="-1.20481679" z3="3.69414036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.31142369" y3="-0.32952135" z3="2.20987245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.42365989" y3="0.82772945" z3="3.6630726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.39437375" y3="0.49455571" z3="3.25977876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16693644" y3="1.78207871" z3="3.16012888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58800984" y3="1.07356454" z3="5.16125067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.38724667" y3="1.81827969" z3="5.35505051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67470538" y3="1.51604319" z3="5.59607413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.99723799" y3="-0.17886287" z3="5.93679612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.84538285" y3="-1.46209486" z3="8.10707602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.66488168" y3="-2.0507056" z3="7.65676777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.14212419" y3="-1.24193792" z3="9.15519054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.57822963" y3="-2.33546312" z3="8.14612914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.74927861" y3="-3.21216063" z3="8.80626628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76060161" y3="-1.75019576" z3="8.61133955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14096138" y3="-2.83070205" z3="6.76709579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.94241909" y3="-1.95698626" z3="6.12075636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.99193476" y3="-3.35106938" z3="6.29330826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08511279" y3="-3.74807642" z3="6.76770555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.22917823" y3="-4.14801828" z3="5.74602159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.10737728" y3="-4.62606377" z3="7.41539956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37891957" y3="-3.0660021" z3="7.2131306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.58278223" y3="-2.1749414" z3="6.59173413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32202547" y3="-2.72982352" z3="8.26288431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24591573" y3="-3.74624189" z3="7.12663512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.67653666" y3="-1.04848212" z3="5.34839414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69765167" y3="-0.18928475" z3="7.31965041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92323274" y3="0.50872155" z3="7.6637478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23844759" y3="1.50992593" z3="9.08202438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.22031308" y3="2.01875069" z3="9.0717564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.48310188" y3="2.2424908" z3="9.41578625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.28474675" y3="0.70236618" z3="9.83706063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87476288" y3="0.95851619" z3="7.70388708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68035991" y3="0.28661586" z3="7.35054091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.80902547" y3="1.79428208" z3="6.9859159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.53813186" y3="0.21237488" z3="7.66504156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.39729843" y3="-0.23189616" z3="6.66199729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54331784" y3="-0.6257074" z3="8.38699541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.3659405" y3="1.15202467" z3="7.96973486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30762253" y3="2.26843877" z3="7.43967312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91663694" y3="1.00128912" z3="8.98666956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.02,.0409,3.872;.3971,1.031,3.5514;.745,-.7226,3.5346;.0155,.0271,4.9757;-1.3748,-.235,3.3118;-1.7369,-1.2048,3.6941;-1.3114,-.3295,2.2099;-2.4237,.8277,3.6631;-3.3944,.4946,3.2598;-2.1669,1.7821,3.1601;-2.588,1.0736,5.1613;-3.3872,1.8183,5.3551;-1.6747,1.516,5.5961;-2.9972,-.1789,5.9368;-2.8454,-1.4621,8.1071;-3.6649,-2.0507,7.6568;-3.1421,-1.2419,9.1552;-1.5782,-2.3355,8.1461;-1.7493,-3.2122,8.8063;-.7606,-1.7502,8.6113;-1.141,-2.8307,6.7671;-.9424,-1.957,6.1208;-1.9919,-3.3511,6.2933;.0851,-3.7481,6.7677;.2292,-4.148,5.746;-.1074,-4.6261,7.4154;1.3789,-3.066,7.2131;1.5828,-2.1749,6.5917;1.322,-2.7298,8.2629;2.2459,-3.7462,7.1266;-3.6765,-1.0485,5.3484;-2.6977,-.1893,7.3197;-1.9232,.5087,7.6637;-7.2384,1.5099,9.082;-8.2203,2.0188,9.0718;-6.4831,2.2425,9.4158;-7.2847,.7024,9.8371;-6.8748,.9585,7.7039;-7.6804,.2866,7.3505;-6.809,1.7943,6.9859;-5.5381,.2124,7.665;-5.3973,-.2319,6.662;-5.5433,-.6257,8.387;-4.3659,1.152,7.9697;-4.3076,2.2684,7.4397;-3.9166,1.0013,8.9867;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725221913121</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">0.000286457562 0.000084658031 0.030398708534 0.008451679425</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001570913318 0.001047275546</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.016531825 0.000032022 0.000035747 0.000120262 0.000333290 0.000558759 0.000728092 0.001016793 0.001467183 0.002248596 0.002556661 0.003054155 0.003422617 0.004290527 0.004841477 0.005421015 0.006085710 0.006352674 0.007660072 0.008922543 0.010307932 0.011928747 0.013594655 0.016430322 0.019203611 0.021484945 0.022004092 0.024922419 0.027416662 0.032237214 0.033861244 0.035850581 0.037985706 0.038821650 0.043048237 0.044232673 0.045563726 0.046733218 0.048678385 0.050905015 0.051943035 0.052664433 0.052695299 0.053993431 0.055399014 0.056579129 0.058289898 0.058858849 0.060149642 0.062703609 0.069834993 0.072608483 0.073265640 0.075667964 0.077966291 0.078529245 0.079890212 0.081351416 0.083016949 0.089547478 0.093717879 0.098562744 0.099773026 0.101514103 0.108179567 0.111401680 0.112294430 0.115038041 0.115718454 0.130098491 0.130457555 0.138090286 0.139755085 0.141054661 0.146830854 0.153757232 0.160933597 0.168341961 0.174832616 0.177798273 0.178213128 0.184013938 0.199184667 0.203383252 0.214524043 0.219187485 0.221120526 0.242924973 0.253452784 0.260977348 0.304479894 0.313862695 0.361650824 0.375618096 0.414842790 0.461740377 0.494603788 0.518768495 0.574822004 0.617738978 0.628165128 0.647550076 0.692644002 0.737576233 0.744034641 0.757903478 0.764586738 0.774621494 0.777868989 0.786195656 0.791702738 0.794829579 0.795297148 0.808093324 0.813711291 0.817751187 0.821962176 0.837963470 0.839527147 0.856878863 0.859047837 0.872360650 0.891974547 0.899566895 0.905837799 0.910478222 0.913426476 0.918673387 0.923818671 0.975189991 1.356903508 1.442548669</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">78</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.02738526" y3="0.04093044" z3="3.89388018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.40366803" y3="1.03189154" z3="3.5745802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.75834857" y3="-0.72077357" z3="3.5650057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01263174" y3="0.02954368" z3="4.99756993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.36097746" y3="-0.24129793" z3="3.32096097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.72353575" y3="-1.21135924" z3="3.70238123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.28677183" y3="-0.33894756" z3="2.22005729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.41690117" y3="0.81892461" z3="3.65919024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.38307332" y3="0.47953452" z3="3.2491518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16008736" y3="1.77216417" z3="3.15436242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59391902" y3="1.07052272" z3="5.15516837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.3976605" y3="1.81242636" z3="5.34006078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68601473" y3="1.51894263" z3="5.59515595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00314657" y3="-0.18097203" z3="5.93214372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.84975264" y3="-1.46330605" z3="8.10287522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.66891135" y3="-2.0524896" z3="7.65278936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.14660389" y3="-1.24284026" z3="9.15085125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.58202807" y3="-2.33573273" z3="8.14217528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.75118245" y3="-3.21092969" z3="8.80476968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76410561" y3="-1.74865224" z3="8.60452198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14699" y3="-2.83433761" z3="6.76355309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.95439999" y3="-1.96242593" z3="6.11289352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.99733787" y3="-3.36063176" z3="6.2948398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.0831978" y3="-3.74606488" z3="6.76385849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.22383922" y3="-4.15233792" z3="5.7441846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.101285" y3="-4.62053801" z3="7.41919014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37617274" y3="-3.05450348" z3="7.19740603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.57233547" y3="-2.16730665" z3="6.56787257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3236506" y3="-2.7101716" z3="8.24513706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24598919" y3="-3.73121844" z3="7.11158121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68261864" y3="-1.05072246" z3="5.34441309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70242088" y3="-0.19077984" z3="7.31487983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.9266525" y3="0.50636588" z3="7.65764171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23308689" y3="1.51192183" z3="9.09142621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.2151923" y3="2.02071559" z3="9.08653075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.47606072" y3="2.24446562" z3="9.42216141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27533487" y3="0.70356061" z3="9.84603025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.8766353" y3="0.96181579" z3="7.71074325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68456875" y3="0.29086244" z3="7.36051469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81387044" y3="1.79851522" z3="6.99343342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.54076673" y3="0.21460413" z3="7.66430967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.4045726" y3="-0.22715736" z3="6.65968248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54377369" y3="-0.62515926" z3="8.38409869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36654581" y3="1.15257182" z3="7.96605549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30788314" y3="2.26855915" z3="7.43505402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91651957" y3="1.0022736" z3="8.9827452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0274,.0409,3.8939;.4037,1.0319,3.5746;.7583,-.7208,3.565;.0126,.0295,4.9976;-1.361,-.2413,3.321;-1.7235,-1.2114,3.7024;-1.2868,-.3389,2.2201;-2.4169,.8189,3.6592;-3.3831,.4795,3.2492;-2.1601,1.7722,3.1544;-2.5939,1.0705,5.1552;-3.3977,1.8124,5.3401;-1.686,1.5189,5.5952;-3.0031,-.181,5.9321;-2.8498,-1.4633,8.1029;-3.6689,-2.0525,7.6528;-3.1466,-1.2428,9.1509;-1.582,-2.3357,8.1422;-1.7512,-3.2109,8.8048;-.7641,-1.7487,8.6045;-1.147,-2.8343,6.7636;-.9544,-1.9624,6.1129;-1.9973,-3.3606,6.2948;.0832,-3.7461,6.7639;.2238,-4.1523,5.7442;-.1013,-4.6205,7.4192;1.3762,-3.0545,7.1974;1.5723,-2.1673,6.5679;1.3237,-2.7102,8.2451;2.246,-3.7312,7.1116;-3.6826,-1.0507,5.3444;-2.7024,-.1908,7.3149;-1.9267,.5064,7.6576;-7.2331,1.5119,9.0914;-8.2152,2.0207,9.0865;-6.4761,2.2445,9.4222;-7.2753,.7036,9.846;-6.8766,.9618,7.7107;-7.6846,.2909,7.3605;-6.8139,1.7985,6.9934;-5.5408,.2146,7.6643;-5.4046,-.2272,6.6597;-5.5438,-.6252,8.3841;-4.3665,1.1526,7.9661;-4.3079,2.2686,7.4351;-3.9165,1.0023,8.9827;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725222844177</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">0.000296789973 0.000057271980 0.016334143962 0.004672224536</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001516223730 0.001010815820</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.016525588 0.000031884 0.000082800 0.000126170 0.000330899 0.000452143 0.000711521 0.000975960 0.001466379 0.002214634 0.002551104 0.002984907 0.003302524 0.004286696 0.004836113 0.005418686 0.006068442 0.006351498 0.007660475 0.008905307 0.010280218 0.011930714 0.013580299 0.016428678 0.019201283 0.021484915 0.022004261 0.024920933 0.027416973 0.032237074 0.033861188 0.035851188 0.037978547 0.038820980 0.043048892 0.044215387 0.045561645 0.046733219 0.048677456 0.050905001 0.051939659 0.052663248 0.052693823 0.053991066 0.055393757 0.056593143 0.058289154 0.058864871 0.060150336 0.062696487 0.069820598 0.072572737 0.073262284 0.075665766 0.077964611 0.078444235 0.079897450 0.081347635 0.083017061 0.089540580 0.093714493 0.098553338 0.099771972 0.101508968 0.108177775 0.111401533 0.112294853 0.115037260 0.115715384 0.130098547 0.130457605 0.138091069 0.139755022 0.141049224 0.146830929 0.153754192 0.160932397 0.168340528 0.174836620 0.177796416 0.178207844 0.184007718 0.199188804 0.203381551 0.214523685 0.219181313 0.221087339 0.242845932 0.253453602 0.260971729 0.304467276 0.313850416 0.361635031 0.375616217 0.414842377 0.461736401 0.494601118 0.518766096 0.574820179 0.617742671 0.628164099 0.647553074 0.692651409 0.737576311 0.744034434 0.757894932 0.764585441 0.774621265 0.777869602 0.786192378 0.791690917 0.794835075 0.795297397 0.808092788 0.813709199 0.817749703 0.821947124 0.837928356 0.839527185 0.856879324 0.859041897 0.872322374 0.891974761 0.899564993 0.905831555 0.910477169 0.913402887 0.918671448 0.923801662 0.975189035 1.356902710 1.442542305</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">79</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.02779483" y3="0.03870497" z3="3.89479615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.40512623" y3="1.02943968" z3="3.57629307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.7573362" y3="-0.72343793" z3="3.56408337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01428972" y3="0.02593837" z3="4.99848153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.36172076" y3="-0.24093566" z3="3.32342019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.72513815" y3="-1.21081798" z3="3.70444932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.28912774" y3="-0.33741866" z3="2.22241634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.41558574" y3="0.82046474" z3="3.66392009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.38264722" y3="0.48357947" z3="3.25457067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.15745366" y3="1.77387011" z3="3.15993328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59097308" y3="1.0703336" z3="5.16025621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.39324437" y3="1.81334824" z3="5.3468933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6818555" y3="1.5163033" z3="5.5999486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00181137" y3="-0.18138483" z3="5.93599361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.84970957" y3="-1.46539285" z3="8.10611062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.66977061" y3="-2.05370637" z3="7.6565353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.14536237" y3="-1.24518878" z3="9.15445957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.58251734" y3="-2.338805" z3="8.14376323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.75048749" y3="-3.21274421" z3="8.80818241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76328168" y3="-1.75129156" z3="8.60311995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.15096067" y3="-2.84005038" z3="6.76507246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.96498946" y3="-1.9693838" z3="6.11099406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.00058848" y3="-3.37169201" z3="6.30147353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08367828" y3="-3.74588469" z3="6.76275869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.22116335" y3="-4.15536914" z3="5.74425121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.09280204" y3="-4.61855658" z3="7.4227402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37545732" y3="-3.04596379" z3="7.1862863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.5637867" y3="-2.16066528" z3="6.55153843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32638159" y3="-2.69748581" z3="8.23239177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24806827" y3="-3.71884919" z3="7.09872766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68184454" y3="-1.05016374" z3="5.3475029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70190047" y3="-0.19235834" z3="7.31893901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92596368" y3="0.50422357" z3="7.66250793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23542212" y3="1.51679973" z3="9.08370858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21678935" y3="2.02678423" z3="9.07400244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.47841247" y3="2.24952393" z3="9.41368924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.28100956" y3="0.71140152" z3="9.84115443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87545499" y3="0.96118869" z3="7.70629371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68299164" y3="0.28984337" z3="7.35613649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.80964979" y3="1.79514132" z3="6.98620284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.5402696" y3="0.21251634" z3="7.66654627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40147658" y3="-0.23253041" z3="6.66365685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54631476" y3="-0.62505601" z3="8.38899123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36590092" y3="1.15015155" z3="7.96936126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30671733" y3="2.26645594" z3="7.4389067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.9169062" y3="0.99957656" z3="8.98642726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0278,.0387,3.8948;.4051,1.0294,3.5763;.7573,-.7234,3.5641;.0143,.0259,4.9985;-1.3617,-.2409,3.3234;-1.7251,-1.2108,3.7044;-1.2891,-.3374,2.2224;-2.4156,.8205,3.6639;-3.3826,.4836,3.2546;-2.1575,1.7739,3.1599;-2.591,1.0703,5.1603;-3.3932,1.8133,5.3469;-1.6819,1.5163,5.5999;-3.0018,-.1814,5.936;-2.8497,-1.4654,8.1061;-3.6698,-2.0537,7.6565;-3.1454,-1.2452,9.1545;-1.5825,-2.3388,8.1438;-1.7505,-3.2127,8.8082;-.7633,-1.7513,8.6031;-1.151,-2.8401,6.7651;-.965,-1.9694,6.111;-2.0006,-3.3717,6.3015;.0837,-3.7459,6.7628;.2212,-4.1554,5.7443;-.0928,-4.6186,7.4227;1.3755,-3.046,7.1863;1.5638,-2.1607,6.5515;1.3264,-2.6975,8.2324;2.2481,-3.7188,7.0987;-3.6818,-1.0502,5.3475;-2.7019,-.1924,7.3189;-1.926,.5042,7.6625;-7.2354,1.5168,9.0837;-8.2168,2.0268,9.074;-6.4784,2.2495,9.4137;-7.281,.7114,9.8412;-6.8755,.9612,7.7063;-7.683,.2898,7.3561;-6.8096,1.7951,6.9862;-5.5403,.2125,7.6665;-5.4015,-.2325,6.6637;-5.5463,-.6251,8.389;-4.3659,1.1502,7.9694;-4.3067,2.2665,7.4389;-3.9169,.9996,8.9864;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725223037435</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">0.000304309253 0.000050285523 0.022519421274 0.006663748101</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">-0.016520082 -0.000100967 0.000089293 0.000111504 0.000291275 0.000379224 0.000728190 0.000960405 0.001459407 0.002209177 0.002552918 0.002979756 0.003281405 0.004258595 0.004827874 0.005419362 0.006063803 0.006362447 0.007660961 0.008913525 0.010287619 0.011935864 0.013581101 0.016426387 0.019206798 0.021483540 0.022003702 0.024922973 0.027418101 0.032240984 0.033861312 0.035851922 0.037981054 0.038825730 0.043058879 0.044217390 0.045558726 0.046733412 0.048676713 0.050904622 0.051943352 0.052663903 0.052693134 0.053994850 0.055405708 0.056601018 0.058293821 0.058888397 0.060179547 0.062709867 0.069811689 0.072569985 0.073262416 0.075669103 0.077972428 0.078431809 0.079913394 0.081356876 0.083016078 0.089558148 0.093727598 0.098559650 0.099773941 0.101509980 0.108179108 0.111406752 0.112303668 0.115036386 0.115721253 0.130100104 0.130458879 0.138092096 0.139755579 0.141104085 0.146834143 0.153755818 0.160931664 0.168341344 0.174838493 0.177796284 0.178204796 0.184009439 0.199193796 0.203379950 0.214530638 0.219180432 0.221085921 0.242849190 0.253446632 0.260975948 0.304465573 0.313850766 0.361652017 0.375619181 0.414854452 0.461745554 0.494602556 0.518769228 0.574818885 0.617741849 0.628166912 0.647573837 0.692654653 0.737579285 0.744043618 0.757908131 0.764591284 0.774623574 0.777871796 0.786193652 0.791759958 0.794874751 0.795294861 0.808096436 0.813709244 0.817753092 0.821945231 0.837935840 0.839531303 0.856892799 0.859072770 0.872336400 0.891974138 0.899561822 0.905851241 0.910476229 0.913486553 0.918676954 0.923843749 0.975189375 1.356904739 1.442544567</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">80</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.0228721" y3="0.0369566" z3="3.87957334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.40164729" y3="1.02727058" z3="3.56114249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.74714942" y3="-0.72707346" z3="3.54156395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.0173062" y3="0.02097235" z3="4.98324842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.37158698" y3="-0.23592251" z3="3.31710155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.73600283" y3="-1.20565213" z3="3.69735038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.30688012" y3="-0.32894323" z3="2.21518213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.41974589" y3="0.82770656" z3="3.66825368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.39052613" y3="0.49456662" z3="3.26367854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.1622377" y3="1.78198363" z3="3.1658776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58457058" y3="1.0735375" z3="5.16637862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.38269299" y3="1.81916804" z3="5.36052966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67073112" y3="1.51471289" z3="5.60166027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.99540319" y3="-0.17864829" z3="5.94130135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.84503767" y3="-1.46239855" z3="8.11156531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.6657003" y3="-2.05045719" z3="7.66271909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.13970797" y3="-1.2422741" z3="9.16019658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.57822409" y3="-2.33631264" z3="8.14787806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.74665218" y3="-3.21107895" z3="8.81131007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75837966" y3="-1.75003269" z3="8.60781189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14742957" y3="-2.83604778" z3="6.76836102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.95630875" y3="-1.96477626" z3="6.11656022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.99954085" y3="-3.36233334" z3="6.30267994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08227692" y3="-3.74839014" z3="6.76579753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.21816451" y3="-4.15782467" z3="5.74655856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.09988819" y3="-4.62087594" z3="7.42393646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37711208" y3="-3.05579213" z3="7.19155795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.57073634" y3="-2.17078456" z3="6.5587567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32917454" y3="-2.70781232" z3="8.23837739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24677326" y3="-3.73273197" z3="7.10446497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.6742888" y3="-1.04794802" z3="5.35213501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69750891" y3="-0.18928001" z3="7.32455793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92314539" y3="0.50841401" z3="7.66939179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24259131" y3="1.51353304" z3="9.07457415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.22479467" y3="2.02199039" z3="9.05872843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.48852936" y3="2.24797812" z3="9.40800798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29112481" y3="0.70884327" z3="9.83275723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87431676" y3="0.95686503" z3="7.69969126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.67885621" y3="0.28360398" z3="7.34602407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.80618099" y3="1.79009103" z3="6.97885736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.53769658" y3="0.2103767" z3="7.66756411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.39418638" y3="-0.23661032" z3="6.66629117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54541408" y3="-0.62555422" z3="8.39173294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36583277" y3="1.15032809" z3="7.97293342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30758844" y3="2.26678985" z3="7.44271267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91787928" y3="1.00032335" z3="8.99055499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0229,.037,3.8796;.4016,1.0273,3.5611;.7471,-.7271,3.5416;.0173,.021,4.9832;-1.3716,-.2359,3.3171;-1.736,-1.2057,3.6974;-1.3069,-.3289,2.2152;-2.4197,.8277,3.6683;-3.3905,.4946,3.2637;-2.1622,1.782,3.1659;-2.5846,1.0735,5.1664;-3.3827,1.8192,5.3605;-1.6707,1.5147,5.6017;-2.9954,-.1786,5.9413;-2.845,-1.4624,8.1116;-3.6657,-2.0505,7.6627;-3.1397,-1.2423,9.1602;-1.5782,-2.3363,8.1479;-1.7467,-3.2111,8.8113;-.7584,-1.75,8.6078;-1.1474,-2.836,6.7684;-.9563,-1.9648,6.1166;-1.9995,-3.3623,6.3027;.0823,-3.7484,6.7658;.2182,-4.1578,5.7466;-.0999,-4.6209,7.4239;1.3771,-3.0558,7.1916;1.5707,-2.1708,6.5588;1.3292,-2.7078,8.2384;2.2468,-3.7327,7.1045;-3.6743,-1.0479,5.3521;-2.6975,-.1893,7.3246;-1.9231,.5084,7.6694;-7.2426,1.5135,9.0746;-8.2248,2.022,9.0587;-6.4885,2.248,9.408;-7.2911,.7088,9.8328;-6.8743,.9569,7.6997;-7.6789,.2836,7.346;-6.8062,1.7901,6.9789;-5.5377,.2104,7.6676;-5.3942,-.2366,6.6663;-5.5454,-.6256,8.3917;-4.3658,1.1503,7.9729;-4.3076,2.2668,7.4427;-3.9179,1.0003,8.9906;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725221397266</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">0.000664150676 0.000117236775 0.023253959410 0.008328672488</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">-0.016510779 -0.000017977 0.000051539 0.000087408 0.000231326 0.000350585 0.000733013 0.000960931 0.001442351 0.002176840 0.002557698 0.002947119 0.003263869 0.004268467 0.004824808 0.005419261 0.006066029 0.006376403 0.007658257 0.008907725 0.010267655 0.011938936 0.013581979 0.016428318 0.019207402 0.021483352 0.022002620 0.024921886 0.027418031 0.032246839 0.033861552 0.035853176 0.037990133 0.038826839 0.043060579 0.044221072 0.045552501 0.046733041 0.048676007 0.050904766 0.051948805 0.052664468 0.052693182 0.053995185 0.055407341 0.056631015 0.058296819 0.058909621 0.060200352 0.062711998 0.069822386 0.072570310 0.073264447 0.075673167 0.077978913 0.078425759 0.079929007 0.081359656 0.083015126 0.089545145 0.093722739 0.098554059 0.099775568 0.101510482 0.108179054 0.111409240 0.112307848 0.115036404 0.115721692 0.130098069 0.130460485 0.138096924 0.139755991 0.141123863 0.146843518 0.153758493 0.160929636 0.168341364 0.174851814 0.177797175 0.178201544 0.184009694 0.199201501 0.203372234 0.214539671 0.219181033 0.221091148 0.242848932 0.253423526 0.260976536 0.304462918 0.313848352 0.361662461 0.375631986 0.414847383 0.461756265 0.494604681 0.518766846 0.574817544 0.617753167 0.628167275 0.647576850 0.692663671 0.737578799 0.744047258 0.757913267 0.764593036 0.774633086 0.777877567 0.786197165 0.791755679 0.794919960 0.795296108 0.808096692 0.813709889 0.817753704 0.821955775 0.837914479 0.839531620 0.856904824 0.859131907 0.872366198 0.891973845 0.899556495 0.905903791 0.910471385 0.913608235 0.918675955 0.923884597 0.975189982 1.356903970 1.442540130</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">81</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.02791698" y3="0.04667732" z3="3.89323372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.4010394" y3="1.03788991" z3="3.57133941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.76054931" y3="-0.7134268" z3="3.56481791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.0148342" y3="0.0375333" z3="4.99690768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.36062972" y3="-0.24064141" z3="3.32318365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.71988034" y3="-1.21102015" z3="3.7067993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.28806309" y3="-0.33979988" z3="2.22257428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.41920108" y3="0.81701416" z3="3.66088874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.38476158" y3="0.47438303" z3="3.25185823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16526572" y3="1.7703051" z3="3.15469458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59609476" y3="1.06979309" z3="5.15654442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4006233" y3="1.81065272" z3="5.3412721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68862173" y3="1.51959226" z3="5.59571395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00346104" y3="-0.1816921" z3="5.93443115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.84722127" y3="-1.46293203" z3="8.10554683">
                           <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="a17" x3="-3.14143367" y3="-1.24233339" z3="9.15415504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.57937623" y3="-2.33533175" z3="8.14168276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.74750786" y3="-3.21146748" z3="8.8032742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76074025" y3="-1.74891356" z3="8.60358761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14620401" y3="-2.83171377" z3="6.7617138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.95171061" y3="-1.95866481" z3="6.11344129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.99786874" y3="-3.35459141" z3="6.29195312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08169126" y3="-3.74639485" z3="6.75887691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.22299688" y3="-4.14726678" z3="5.73732091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.10613618" y3="-4.62394647" z3="7.40878328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37558079" y3="-3.06067695" z3="7.19824811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.57463846" y3="-2.16974012" z3="6.57534511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32266264" y3="-2.72336618" z3="8.24817518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24407957" y3="-3.73864209" z3="7.1086675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68235225" y3="-1.05248891" z3="5.34768529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.7020121" y3="-0.19042537" z3="7.31705855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92639627" y3="0.50742051" z3="7.65875747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23423536" y3="1.51811775" z3="9.08520154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21663364" y3="2.02620004" z3="9.07568062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.47787327" y3="2.25352066" z3="9.41085288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27670209" y3="0.7154205" z3="9.84569244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87624568" y3="0.95829555" z3="7.70898323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68360013" y3="0.28469273" z3="7.36267119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81301999" y3="1.78993204" z3="6.98601152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.54018654" y3="0.21122599" z3="7.66886588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40243634" y3="-0.23557585" z3="6.66669723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54418967" y3="-0.62481705" z3="8.39296844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36650206" y3="1.15089301" z3="7.96796103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30977437" y3="2.26634304" z3="7.43546655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91561797" y3="1.00273943" z3="8.98461166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0279,.0467,3.8932;.401,1.0379,3.5713;.7605,-.7134,3.5648;.0148,.0375,4.9969;-1.3606,-.2406,3.3232;-1.7199,-1.211,3.7068;-1.2881,-.3398,2.2226;-2.4192,.817,3.6609;-3.3848,.4744,3.2519;-2.1653,1.7703,3.1547;-2.5961,1.0698,5.1565;-3.4006,1.8107,5.3413;-1.6886,1.5196,5.5957;-3.0035,-.1817,5.9344;-2.8472,-1.4629,8.1055;-3.6674,-2.0523,7.6577;-3.1414,-1.2423,9.1542;-1.5794,-2.3353,8.1417;-1.7475,-3.2115,8.8033;-.7607,-1.7489,8.6036;-1.1462,-2.8317,6.7617;-.9517,-1.9587,6.1134;-1.9979,-3.3546,6.292;.0817,-3.7464,6.7589;.223,-4.1473,5.7373;-.1061,-4.6239,7.4088;1.3756,-3.0607,7.1982;1.5746,-2.1697,6.5753;1.3227,-2.7234,8.2482;2.2441,-3.7386,7.1087;-3.6824,-1.0525,5.3477;-2.702,-.1904,7.3171;-1.9264,.5074,7.6588;-7.2342,1.5181,9.0852;-8.2166,2.0262,9.0757;-6.4779,2.2535,9.4109;-7.2767,.7154,9.8457;-6.8762,.9583,7.709;-7.6836,.2847,7.3627;-6.813,1.7899,6.986;-5.5402,.2112,7.6689;-5.4024,-.2356,6.6667;-5.5442,-.6248,8.393;-4.3665,1.1509,7.968;-4.3098,2.2663,7.4355;-3.9156,1.0027,8.9846;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725222558417</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">0.000329699465 0.000071879795 0.014951339331 0.004378741766</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">-0.016502893 0.000056814 0.000108248 0.000126050 0.000197871 0.000439319 0.000712944 0.000932693 0.001435744 0.002167104 0.002542489 0.002911228 0.003250529 0.004276712 0.004818560 0.005416306 0.006064008 0.006382936 0.007657682 0.008901979 0.010261225 0.011940647 0.013578520 0.016427467 0.019207345 0.021483200 0.022000068 0.024920049 0.027418549 0.032248413 0.033861661 0.035853690 0.037988769 0.038826824 0.043061604 0.044223138 0.045551501 0.046733953 0.048676668 0.050904697 0.051951025 0.052664416 0.052690594 0.053994366 0.055410611 0.056680975 0.058296754 0.058920204 0.060213216 0.062706358 0.069837450 0.072572567 0.073267954 0.075674933 0.077981937 0.078423646 0.079939510 0.081359011 0.083014870 0.089548740 0.093728492 0.098557359 0.099777760 0.101510376 0.108179974 0.111409966 0.112307192 0.115036824 0.115724134 0.130100018 0.130461024 0.138101864 0.139756295 0.141134857 0.146846157 0.153758659 0.160930281 0.168341136 0.174864121 0.177799045 0.178201958 0.184008189 0.199209772 0.203372620 0.214542609 0.219181887 0.221114846 0.242896114 0.253424853 0.260976082 0.304470591 0.313855514 0.361678731 0.375636724 0.414851230 0.461784987 0.494606318 0.518768440 0.574820853 0.617768433 0.628169415 0.647603330 0.692693277 0.737581290 0.744051368 0.757922432 0.764593243 0.774648980 0.777880675 0.786198424 0.791818426 0.794953957 0.795301889 0.808098178 0.813714287 0.817764870 0.821967373 0.837917793 0.839531726 0.856909881 0.859159897 0.872388846 0.891974886 0.899566665 0.905941272 0.910472507 0.913657875 0.918676769 0.923906215 0.975190605 1.356906086 1.442549931</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">82</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.02616622" y3="0.04069071" z3="3.88997021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.40266265" y3="1.03166235" z3="3.57104378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.75578545" y3="-0.72115109" z3="3.55868895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01366451" y3="0.02801103" z3="4.99364384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.36364077" y3="-0.2397082" z3="3.31974681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.72617303" y3="-1.20989556" z3="3.70086728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.29189009" y3="-0.33600497" z3="2.21862257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.41786063" y3="0.82100249" z3="3.66132296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.38504437" y3="0.48351965" z3="3.25261044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16074845" y3="1.77468494" z3="3.15737074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59223243" y3="1.07050019" z3="5.15785147">
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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="-1.68296951" y3="1.51674403" z3="5.59702533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.0022286" y3="-0.18142147" z3="5.9337643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.84965509" y3="-1.46508579" z3="8.10396125">
                           <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="a17" x3="-3.14661141" y3="-1.24489643" z3="9.15198494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.58212634" y3="-2.33787661" z3="8.14326708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.75118805" y3="-3.21272745" z3="8.8062598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76407963" y3="-1.75065196" z3="8.60511668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14744794" y3="-2.83717833" z3="6.76484588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.95734449" y3="-1.96552193" z3="6.11319814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.99700902" y3="-3.36572611" z3="6.29748139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08475474" y3="-3.74628629" z3="6.7646401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.22598316" y3="-4.15200817" z3="5.74510352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.09727311" y3="-4.62115152" z3="7.42005306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37631801" y3="-3.051888" z3="7.1974943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.56975753" y3="-2.16398807" z3="6.56808391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32342722" y3="-2.70841484" z3="8.24511763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24761065" y3="-3.72658338" z3="7.11063122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68217684" y3="-1.05044513" z3="5.34546486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70174251" y3="-0.19223031" z3="7.31656318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92586422" y3="0.50453439" z3="7.65989116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23386508" y3="1.51433059" z3="9.0875316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.2153382" y3="2.02417453" z3="9.08033691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.47657575" y3="2.24643769" z3="9.41835228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27828305" y3="0.7071086" z3="9.84315382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87566697" y3="0.9619737" z3="7.70828261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68353569" y3="0.29118547" z3="7.3577196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81110768" y3="1.79760346" z3="6.98995177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.5403171" y3="0.21371558" z3="7.66503566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40277085" y3="-0.22931673" z3="6.66109836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54510136" y3="-0.62529132" z3="8.38579305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36586416" y3="1.15111235" z3="7.96793569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30654135" y3="2.26747446" z3="7.43774034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91632539" y3="0.9999862" z3="8.98467784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0262,.0407,3.89;.4027,1.0317,3.571;.7558,-.7212,3.5587;.0137,.028,4.9936;-1.3636,-.2397,3.3197;-1.7262,-1.2099,3.7009;-1.2919,-.336,2.2186;-2.4179,.821,3.6613;-3.385,.4835,3.2526;-2.1607,1.7747,3.1574;-2.5922,1.0705,5.1579;-3.3946,1.8133,5.3451;-1.683,1.5167,5.597;-3.0022,-.1814,5.9338;-2.8497,-1.4651,8.104;-3.6689,-2.0539,7.6535;-3.1466,-1.2449,9.152;-1.5821,-2.3379,8.1433;-1.7512,-3.2127,8.8063;-.7641,-1.7507,8.6051;-1.1474,-2.8372,6.7648;-.9573,-1.9655,6.1132;-1.997,-3.3657,6.2975;.0848,-3.7463,6.7646;.226,-4.152,5.7451;-.0973,-4.6212,7.4201;1.3763,-3.0519,7.1975;1.5698,-2.164,6.5681;1.3234,-2.7084,8.2451;2.2476,-3.7266,7.1106;-3.6822,-1.0504,5.3455;-2.7017,-.1922,7.3166;-1.9259,.5045,7.6599;-7.2339,1.5143,9.0875;-8.2153,2.0242,9.0803;-6.4766,2.2464,9.4184;-7.2783,.7071,9.8432;-6.8757,.962,7.7083;-7.6835,.2912,7.3577;-6.8111,1.7976,6.99;-5.5403,.2137,7.665;-5.4028,-.2293,6.6611;-5.5451,-.6253,8.3858;-4.3659,1.1511,7.9679;-4.3065,2.2675,7.4377;-3.9163,1,8.9847;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725223321030</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">0.000193429220 0.000030710766 0.010794758542 0.002480813474</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002326432372 0.001550954915</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.016486782 0.000044096 0.000089988 0.000106988 0.000187660 0.000434019 0.000711472 0.000942309 0.001432171 0.002157684 0.002541448 0.002863716 0.003235072 0.004264147 0.004816487 0.005415952 0.006060131 0.006391557 0.007653326 0.008887061 0.010250302 0.011941807 0.013574313 0.016427051 0.019211997 0.021482265 0.021998899 0.024920613 0.027418523 0.032250999 0.033861738 0.035853969 0.037990386 0.038828233 0.043066377 0.044223371 0.045549246 0.046734052 0.048676715 0.050904731 0.051953906 0.052664528 0.052690811 0.053993580 0.055413798 0.056703546 0.058301277 0.058933744 0.060234102 0.062714053 0.069855751 0.072568328 0.073270135 0.075677259 0.077987145 0.078423152 0.079953979 0.081361096 0.083015777 0.089552916 0.093732570 0.098557161 0.099779620 0.101510116 0.108180201 0.111412188 0.112312344 0.115037027 0.115726353 0.130100763 0.130461446 0.138103228 0.139756644 0.141148900 0.146849922 0.153760136 0.160930104 0.168341946 0.174869820 0.177799040 0.178199437 0.184009279 0.199210948 0.203373548 0.214550527 0.219188139 0.221113390 0.242895364 0.253424957 0.260978647 0.304474289 0.313857945 0.361687096 0.375639563 0.414855220 0.461794262 0.494607449 0.518771636 0.574824344 0.617771949 0.628170299 0.647616926 0.692698890 0.737582900 0.744054738 0.757928734 0.764595628 0.774651809 0.777882954 0.786199373 0.791861747 0.794975272 0.795302470 0.808098913 0.813714740 0.817766842 0.821966784 0.837922008 0.839533786 0.856917023 0.859177768 0.872401551 0.891974829 0.899566337 0.905953243 0.910472639 0.913700571 0.918682582 0.923924298 0.975191505 1.356907401 1.442552033</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">83</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.02592537" y3="0.03624485" z3="3.89025534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.40446271" y3="1.02659131" z3="3.57182726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.75411266" y3="-0.72691851" z3="3.55878645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01321619" y3="0.0231438" z3="4.99393454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.36440512" y3="-0.24116352" z3="3.31976339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.72880729" y3="-1.21094874" z3="3.70009367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.29280846" y3="-0.33675921" z3="2.21858662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.41681754" y3="0.82117465" z3="3.66207292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.3845469" y3="0.48542617" z3="3.25285977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.15811457" y3="1.77482477" z3="3.15890387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.5909336" y3="1.06989736" z3="5.15877237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.39207344" y3="1.81382753" z3="5.34645694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68097667" y3="1.51440457" z3="5.5983535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00289404" y3="-0.18209703" z3="5.93356548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.85217206" y3="-1.46829958" z3="8.10220966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.67074527" y3="-2.05636569" z3="7.64958449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.15091838" y3="-1.24930286" z3="9.1499602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.58462531" y3="-2.3410123" z3="8.14269724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.754378" y3="-3.21652904" z3="8.804666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76743618" y3="-1.75394639" z3="8.6062828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14767251" y3="-2.83874216" z3="6.76445592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.96020197" y3="-1.96635347" z3="6.11307784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.99527189" y3="-3.37028533" z3="6.29675268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08766907" y3="-3.74359943" z3="6.7646117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23004008" y3="-4.14953918" z3="5.74513062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.09141372" y3="-4.61872737" z3="7.42032854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37690412" y3="-3.04429216" z3="7.19672802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.5671392" y3="-2.15602347" z3="6.56708437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32325966" y3="-2.70027692" z3="8.2443352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25073951" y3="-3.71578863" z3="7.11004054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68400538" y3="-1.04958816" z3="5.34433709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70252973" y3="-0.19476908" z3="7.31628171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92592382" y3="0.50072211" z3="7.66054387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23319682" y3="1.51596682" z3="9.08837443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21423778" y3="2.02671188" z3="9.0814795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.4752508" y3="2.24717142" z3="9.41981858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27838162" y3="0.7082222" z3="9.84339405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87545549" y3="0.96432848" z3="7.7087245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.6840073" y3="0.29468201" z3="7.35754666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.80996013" y3="1.80045449" z3="6.9910654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.5408735" y3="0.21470828" z3="7.66492958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40363694" y3="-0.22742582" z3="6.66057079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54655507" y3="-0.62500658" z3="8.38482456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36555489" y3="1.1505886" z3="7.96887892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.304736" y3="2.26724268" z3="7.43959837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91591919" y3="0.99788284" z3="8.98534227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0259,.0362,3.8903;.4045,1.0266,3.5718;.7541,-.7269,3.5588;.0132,.0231,4.9939;-1.3644,-.2412,3.3198;-1.7288,-1.2109,3.7001;-1.2928,-.3368,2.2186;-2.4168,.8212,3.6621;-3.3845,.4854,3.2529;-2.1581,1.7748,3.1589;-2.5909,1.0699,5.1588;-3.3921,1.8138,5.3465;-1.681,1.5144,5.5984;-3.0029,-.1821,5.9336;-2.8522,-1.4683,8.1022;-3.6707,-2.0564,7.6496;-3.1509,-1.2493,9.15;-1.5846,-2.341,8.1427;-1.7544,-3.2165,8.8047;-.7674,-1.7539,8.6063;-1.1477,-2.8387,6.7645;-.9602,-1.9664,6.1131;-1.9953,-3.3703,6.2968;.0877,-3.7436,6.7646;.23,-4.1495,5.7451;-.0914,-4.6187,7.4203;1.3769,-3.0443,7.1967;1.5671,-2.156,6.5671;1.3233,-2.7003,8.2443;2.2507,-3.7158,7.11;-3.684,-1.0496,5.3443;-2.7025,-.1948,7.3163;-1.9259,.5007,7.6605;-7.2332,1.516,9.0884;-8.2142,2.0267,9.0815;-6.4753,2.2472,9.4198;-7.2784,.7082,9.8434;-6.8755,.9643,7.7087;-7.684,.2947,7.3575;-6.81,1.8005,6.9911;-5.5409,.2147,7.6649;-5.4036,-.2274,6.6606;-5.5466,-.625,8.3848;-4.3656,1.1506,7.9689;-4.3047,2.2672,7.4396;-3.9159,.9979,8.9853;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725223266934</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">0.000181089641 0.000028982348 0.007325855831 0.001801547790</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002484957165 0.001656638110</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.016476093 0.000048321 0.000067899 0.000127811 0.000219896 0.000394163 0.000704688 0.000947604 0.001430271 0.002154005 0.002538519 0.002849451 0.003232544 0.004253959 0.004810133 0.005416761 0.006060576 0.006396508 0.007651055 0.008883169 0.010246035 0.011940958 0.013575028 0.016425521 0.019213724 0.021481063 0.021998604 0.024921453 0.027418749 0.032251657 0.033861770 0.035854230 0.037990409 0.038829382 0.043070301 0.044228247 0.045546956 0.046734050 0.048676999 0.050904652 0.051957130 0.052664852 0.052690788 0.053993813 0.055419497 0.056701860 0.058300379 0.058942942 0.060257214 0.062721251 0.069866668 0.072567300 0.073272456 0.075678853 0.077991106 0.078431894 0.079969795 0.081360222 0.083016707 0.089558108 0.093739190 0.098557698 0.099780209 0.101510294 0.108180849 0.111415211 0.112317708 0.115036326 0.115729861 0.130101028 0.130462200 0.138103915 0.139757002 0.141169813 0.146852419 0.153760651 0.160929969 0.168344618 0.174872243 0.177799831 0.178199421 0.184010653 0.199213674 0.203374802 0.214554510 0.219190505 0.221115701 0.242896397 0.253428707 0.260980425 0.304473626 0.313857673 0.361696055 0.375643008 0.414857784 0.461798899 0.494609031 0.518775791 0.574820187 0.617773599 0.628171059 0.647624051 0.692700653 0.737583391 0.744058062 0.757939033 0.764599038 0.774656041 0.777886134 0.786201442 0.791905671 0.795019206 0.795299191 0.808099886 0.813714696 0.817766182 0.821966825 0.837925673 0.839535874 0.856920141 0.859201944 0.872412694 0.891974311 0.899566518 0.905969104 0.910473205 0.913785544 0.918687097 0.923962878 0.975193022 1.356909697 1.442552971</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="0.02616754" y3="0.03909429" z3="3.89018677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.40337594" y3="1.02981748" z3="3.57141079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.75525646" y3="-0.72318408" z3="3.55874359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.01370761" y3="0.02626193" z3="4.99387677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.36394151" y3="-0.2402328" z3="3.32007169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.72713134" y3="-1.21024393" z3="3.70096731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.29242688" y3="-0.33625622" z3="2.21894281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.41749655" y3="0.82105279" z3="3.66201662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.38492982" y3="0.48412515" z3="3.25324413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.15990463" y3="1.7746943" z3="3.15824967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59158885" y3="1.07037496" z3="5.15860927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.39341699" y3="1.81362415" z3="5.34610132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6819784" y3="1.51594543" z3="5.59776179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00221843" y3="-0.18154187" z3="5.93420731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.8501937" y3="-1.46595699" z3="8.10394447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.66939811" y3="-2.05446417" z3="7.65303767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.147418" y3="-1.24613361" z3="9.15195068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.58269712" y3="-2.33879565" z3="8.14323435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.75182339" y3="-3.2138581" z3="8.80595996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76472994" y3="-1.75166008" z3="8.60537844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.14775422" y3="-2.83757249" z3="6.76470243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.95862665" y3="-1.96567478" z3="6.11313525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.99686192" y3="-3.36700819" z3="6.29746935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.08539746" y3="-3.74536485" z3="6.76413585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.22660961" y3="-4.15111439" z3="5.74452318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.09558514" y3="-4.62032295" z3="7.41961537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37641191" y3="-3.0494457" z3="7.19628901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.56871517" y3="-2.16143686" z3="6.56681878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32369441" y3="-2.70578014" z3="8.24397428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24849446" y3="-3.72311448" z3="7.10915718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68247464" y3="-1.05012814" z3="5.34563372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.7018562" y3="-0.19288101" z3="7.31699547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92580316" y3="0.50354035" z3="7.66062633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23409652" y3="1.51519553" z3="9.08689071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21548917" y3="2.02520066" z3="9.07917104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.4767757" y3="2.24729585" z3="9.41769754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27891656" y3="0.70825589" z3="9.84277583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87553933" y3="0.96231258" z3="7.70797182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.68345912" y3="0.29164102" z3="7.35732026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81048417" y3="1.79768916" z3="6.98941805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.54037534" y3="0.21370344" z3="7.66540221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40258293" y3="-0.22953211" z3="6.66160565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54562969" y3="-0.62515081" z3="8.38630651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.36579177" y3="1.15083375" z3="7.96855979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30614845" y3="2.26724112" z3="7.43853762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91625506" y3="0.99941079" z3="8.98525961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" 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:.0262,.0391,3.8902;.4034,1.0298,3.5714;.7553,-.7232,3.5587;.0137,.0263,4.9939;-1.3639,-.2402,3.3201;-1.7271,-1.2102,3.701;-1.2924,-.3363,2.2189;-2.4175,.8211,3.662;-3.3849,.4841,3.2532;-2.1599,1.7747,3.1582;-2.5916,1.0704,5.1586;-3.3934,1.8136,5.3461;-1.682,1.5159,5.5978;-3.0022,-.1815,5.9342;-2.8502,-1.466,8.1039;-3.6694,-2.0545,7.653;-3.1474,-1.2461,9.152;-1.5827,-2.3388,8.1432;-1.7518,-3.2139,8.806;-.7647,-1.7517,8.6054;-1.1478,-2.8376,6.7647;-.9586,-1.9657,6.1131;-1.9969,-3.367,6.2975;.0854,-3.7454,6.7641;.2266,-4.1511,5.7445;-.0956,-4.6203,7.4196;1.3764,-3.0494,7.1963;1.5687,-2.1614,6.5668;1.3237,-2.7058,8.244;2.2485,-3.7231,7.1092;-3.6825,-1.0501,5.3456;-2.7019,-.1929,7.317;-1.9258,.5035,7.6606;-7.2341,1.5152,9.0869;-8.2155,2.0252,9.0792;-6.4768,2.2473,9.4177;-7.2789,.7083,9.8428;-6.8755,.9623,7.708;-7.6835,.2916,7.3573;-6.8105,1.7977,6.9894;-5.5404,.2137,7.6654;-5.4026,-.2295,6.6616;-5.5456,-.6252,8.3863;-4.3658,1.1508,7.9686;-4.3061,2.2672,7.4385;-3.9163,.9994,8.9853;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-738.725223398086</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">-153.36021320 24.88257558 29.39792903 32.57271192 44.49748463 56.87206686 67.51224071 75.54978419 102.64857514 111.15673739 131.31920764 138.20121726 145.27328041 168.19894764 197.47317271 199.82754790 221.79263768 250.36055170 261.96132452 293.50934156 300.09327679 306.71428418 325.15813875 354.04816016 386.80940574 397.98848667 424.47212896 491.30450720 515.44025457 536.49823739 591.27015438 613.38649278 692.18458185 754.16250852 754.72506644 765.57431728 793.53108424 803.22115478 818.58836729 842.12400435 884.69067046 889.52063738 895.24290595 907.36484935 925.24361530 949.87251597 969.43122608 976.38748244 994.71099836 1012.94861372 1026.23409895 1038.08971317 1075.29070393 1085.16557405 1092.08084693 1108.60400371 1113.46753703 1116.48508142 1131.75055003 1139.69912626 1157.49631900 1161.70990524 1198.59973395 1222.26610691 1241.38783597 1258.88850213 1271.67842768 1275.53003481 1310.02619290 1313.18948756 1320.78448854 1328.55584291 1347.54128220 1362.77416931 1368.35335705 1374.12724694 1381.13805333 1385.36158430 1395.23260690 1400.78595552 1404.38678355 1417.03682785 1420.55641653 1422.97225627 1426.65694722 1460.50579859 1462.97063572 1470.73824628 1474.82515296 1477.01684817 1479.65391250 1483.35987660 1485.09966406 1487.98702749 1491.16133189 1492.90196064 1497.75277856 1501.32010994 1501.61764396 1510.87434119 1518.76536761 1663.47094198 1705.91518567 2847.92430432 2966.52272770 2986.79754942 3005.20821295 3010.58619072 3011.10081098 3011.42521391 3019.34061451 3021.69397181 3021.91575945 3024.42383563 3031.56796040 3038.76462595 3048.88522772 3063.21932648 3079.11339982 3082.84723123 3083.64653081 3086.19070996 3088.25493526 3099.23396406 3102.04477522 3104.44884848 3106.39750340 3107.17893061 3120.86023641 3121.24174758 3122.78794068 3139.54736459</array>
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                        </atom>
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                        </atom>
                        <atom elementType="O" id="a45" x3="2.7617667" y3="0.70368958" z3="-1.411709">
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                        </atom>
                        <atom elementType="H" id="a46" x3="2.28129483" y3="-1.27479467" z3="-1.49237115">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 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 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-2.9268,2.5469,-.659;-2.856,3.3695,-1.3964;-3.9927,2.4219,-.393;-2.6009,1.6196,-1.1613;-2.0774,2.8308,.5793;-2.1318,1.9682,1.2655;-2.5037,3.6974,1.1215;-.5964,3.1034,.2867;-.0772,3.2323,1.2512;-.4983,4.0565,-.2715;.1038,1.9891,-.488;1.1787,2.2216,-.6326;-.3066,1.8933,-1.5084;.0683,.6407,.2317;-.0417,-1.8726,.0035;.2218,-1.8435,1.0761;.6153,-2.6326,-.4715;-1.498,-2.3532,-.1314;-1.5852,-3.3931,.2489;-1.7578,-2.3925,-1.2077;-2.4993,-1.468,.6115;-2.427,-.4386,.2169;-2.1875,-1.3935,1.6683;-3.9556,-1.9356,.5384;-4.5646,-1.306,1.2143;-4.035,-2.9697,.9287;-4.5632,-1.8772,-.8634;-4.4793,-.8573,-1.2812;-4.049,-2.5622,-1.5599;-5.6336,-2.1532,-.8528;.0421,.6336,1.4819;.2176,-.51,-.5782;.0104,-.3913,-1.6498;5.3032,-1.1634,-.0294;6.3577,-.9017,.1774;5.1248,-1.0148,-1.1088;5.1731,-2.24,.191;4.3389,-.3097,.7935;4.5828,-.4092,1.8687;4.4768,.752,.5248;2.8625,-.6518,.5743;2.2429,-.0562,1.2703;2.6741,-1.7158,.8107;2.4294,-.3559,-.866;2.7618,.7037,-1.4117;2.2813,-1.2748,-1.4924;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
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                        </atom>
                        <atom elementType="H" id="a2" x3="-2.85595571" y3="3.3694853" z3="-1.39637027">
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                        </atom>
                        <atom elementType="H" id="a3" x3="-3.99274233" y3="2.42186551" z3="-0.39301204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.60087115" y3="1.61961488" z3="-1.16129575">
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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="a7" x3="-2.50373873" y3="3.69741335" z3="1.12146225">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-0.59639648" y3="3.10342544" z3="0.28669773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.07717361" y3="3.23231822" z3="1.25123731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.49831121" y3="4.056531" z3="-0.27145629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="0.10377409" y3="1.9890582" z3="-0.48803194">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="C" id="a14" x3="0.06827622" y3="0.64067577" z3="0.23173847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                     </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 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 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 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-2.9268,2.5469,-.659;-2.856,3.3695,-1.3964;-3.9927,2.4219,-.393;-2.6009,1.6196,-1.1613;-2.0774,2.8308,.5793;-2.1318,1.9682,1.2655;-2.5037,3.6974,1.1215;-.5964,3.1034,.2867;-.0772,3.2323,1.2512;-.4983,4.0565,-.2715;.1038,1.9891,-.488;1.1787,2.2216,-.6326;-.3066,1.8933,-1.5084;.0683,.6407,.2317;-.0417,-1.8726,.0035;.2218,-1.8435,1.0761;.6153,-2.6326,-.4715;-1.498,-2.3532,-.1314;-1.5852,-3.3931,.2489;-1.7578,-2.3925,-1.2077;-2.4993,-1.468,.6115;-2.427,-.4386,.2169;-2.1875,-1.3935,1.6683;-3.9556,-1.9356,.5384;-4.5646,-1.306,1.2143;-4.035,-2.9697,.9287;-4.5632,-1.8772,-.8634;-4.4793,-.8573,-1.2812;-4.049,-2.5622,-1.5599;-5.6336,-2.1532,-.8528;.0421,.6336,1.4819;.2176,-.51,-.5782;.0104,-.3913,-1.6498;5.3032,-1.1634,-.0294;6.3577,-.9017,.1774;5.1248,-1.0148,-1.1088;5.1731,-2.24,.191;4.3389,-.3097,.7935;4.5828,-.4092,1.8687;4.4768,.752,.5248;2.8625,-.6518,.5743;2.2429,-.0562,1.2703;2.6741,-1.7158,.8107;2.4294,-.3559,-.866;2.7618,.7037,-1.4117;2.2813,-1.2748,-1.4924;</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">-738.725223398086</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.417604915959</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.307618482127</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">0.435658080775</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439434819052</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.285788579034</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">0.000053776599</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">0.000121310036</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.367114492371</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.358108905715</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">-738.725223398086</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.417604915959</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.307618482127</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">0.435658080775</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439434819052</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.285788579034</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">0.000053776599</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">0.000121310036</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.367114492371</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.358108905715</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="0.02616754" y3="0.03909429" z3="3.89018677">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="0.40337594" y3="1.02981748" z3="3.57141079">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="0.75525646" y3="-0.72318408" z3="3.55874359">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="0.01370761" y3="0.02626193" z3="4.99387677">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-1.36394151" y3="-0.2402328" z3="3.32007169">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-1.72713134" y3="-1.21024393" z3="3.70096731">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-1.29242688" y3="-0.33625622" z3="2.21894281">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-2.41749655" y3="0.82105279" z3="3.66201662">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-3.38492982" y3="0.48412515" z3="3.25324413">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-2.15990463" y3="1.7746943" z3="3.15824967">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-2.59158885" y3="1.07037496" z3="5.15860927">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-3.39341699" y3="1.81362415" z3="5.34610132">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-1.6819784" y3="1.51594543" z3="5.59776179">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-3.00221843" y3="-0.18154187" z3="5.93420731">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.8501937" y3="-1.46595699" z3="8.10394447">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-3.66939811" y3="-2.05446417" z3="7.65303767">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-3.147418" y3="-1.24613361" z3="9.15195068">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-1.58269712" y3="-2.33879565" z3="8.14323435">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-1.75182339" y3="-3.2138581" z3="8.80595996">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-0.76472994" y3="-1.75166008" z3="8.60537844">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="-1.14775422" y3="-2.83757249" z3="6.76470243">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="-0.95862665" y3="-1.96567478" z3="6.11313525">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="-1.99686192" y3="-3.36700819" z3="6.29746935">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="0.08539746" y3="-3.74536485" z3="6.76413585">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="0.22660961" y3="-4.15111439" z3="5.74452318">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="-0.09558514" y3="-4.62032295" z3="7.41961537">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="1.37641191" y3="-3.0494457" z3="7.19628901">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="1.56871517" y3="-2.16143686" z3="6.56681878">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="1.32369441" y3="-2.70578014" z3="8.24397428">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="2.24849446" y3="-3.72311448" z3="7.10915718">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-3.68247464" y3="-1.05012814" z3="5.34563372">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="C" id="a32" x3="-2.7018562" y3="-0.19288101" z3="7.31699547">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                  <atom elementType="H" id="a33" x3="-1.92580316" y3="0.50354035" z3="7.66062633">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                  <atom elementType="C" id="a34" x3="-7.23409652" y3="1.51519553" z3="9.08689071">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                  <atom elementType="H" id="a35" x3="-8.21548917" y3="2.02520066" z3="9.07917104">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                  <atom elementType="H" id="a36" x3="-6.4767757" y3="2.24729585" z3="9.41769754">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                  <atom elementType="H" id="a37" x3="-7.27891656" y3="0.70825589" z3="9.84277583">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                  <atom elementType="C" id="a38" x3="-6.87553933" y3="0.96231258" z3="7.70797182">
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                  <atom elementType="H" id="a39" x3="-7.68345912" y3="0.29164102" z3="7.35732026">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                  <atom elementType="H" id="a40" x3="-6.81048417" y3="1.79768916" z3="6.98941805">
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                  <atom elementType="C" id="a41" x3="-5.54037534" y3="0.21370344" z3="7.66540221">
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                  <atom elementType="H" id="a42" x3="-5.40258293" y3="-0.22953211" z3="6.66160565">
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                  <atom elementType="O" id="a45" x3="-4.30614845" y3="2.26724112" z3="7.43853762">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a46" x3="-3.91625506" y3="0.99941079" z3="8.98525961">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" 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 a14" order="S"/>
                  <bond atomRefs2="a11 a13" 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 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" 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>
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