<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">Saddle</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">wB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2svpp</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.58878005" y3="-1.55797663" z3="0.30023131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.53054121" y3="-1.86451997" z3="0.37897489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.733189" y3="-1.10030524" z3="-0.69320002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.20563143" y3="-2.47302513" z3="0.34271333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.96629991" y3="-0.58861936" z3="1.41707203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.01834678" y3="-0.27138897" z3="1.29299601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.35604609" y3="0.33005418" z3="1.33245427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.78606693" y3="-1.18658286" z3="2.81138094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.73432749" y3="-1.50240115" z3="2.94592239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.40286874" y3="-2.09780156" z3="2.91046264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.16609793" y3="-0.2081802" z3="3.93356641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.22373889" y3="0.0884899" z3="3.81706429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.53889312" y3="0.69693514" z3="3.86761936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.99368965" y3="-0.8483831" z3="5.2789526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.42224974" y3="-1.48653306" z3="7.15640934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.41253484" y3="-2.47806486" z3="6.66686237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.0722055" y3="-1.61096923" z3="8.042706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00436906" y3="-1.11834036" z3="7.58719727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.0128222" y3="-0.10451046" z3="8.02644602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35287929" y3="-1.06050405" z3="6.69370495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.41257012" y3="-2.11308371" z3="8.58341061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.47182084" y3="-3.12855287" z3="8.14934496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.04494131" y3="-2.13219009" z3="9.49219056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.03785667" y3="-1.82662604" z3="8.9803974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.67364261" y3="-1.8514287" z3="8.07513369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.39426923" y3="-2.64906067" z3="9.62630366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.24077907" y3="-0.4982329" z3="9.70779451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.59218526" y3="-0.43294999" z3="10.60026942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.28591035" y3="-0.38516775" z3="10.04342698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.00759314" y3="0.36563143" z3="9.06142776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.87519552" y3="-1.7340741" z3="5.62362261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.13295769" y3="-1.48184001" z3="6.6588726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01266664" y3="-0.46932576" z3="6.19543911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.34710163" y3="0.34018079" z3="5.87238427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.38023361" y3="1.2293652" z3="10.25883605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.0527169" y3="0.52959872" z3="9.7375101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.98980084" y3="1.90531884" z3="10.88283883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.73927097" y3="0.63175895" z3="10.93102181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53259792" y3="2.0239436" z3="9.26901905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.18491502" y3="2.65431592" z3="8.63545087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.87766696" y3="2.72271938" z3="9.82022496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.64148404" y3="1.15692826" z3="8.36347586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.06426276" y3="0.45283551" z3="8.98651493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.92920332" y3="1.80556612" z3="7.82565849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.4836455" y3="0.38635248" z3="7.36269115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.160391" y3="-0.61926807" z3="7.74709936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.93469992" y3="1.05924973" z3="6.59545583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.5888,-1.558,.3002;-2.5305,-1.8645,.379;-3.7332,-1.1003,-.6932;-4.2056,-2.473,.3427;-3.9663,-.5886,1.4171;-5.0183,-.2714,1.293;-3.356,.3301,1.3325;-3.7861,-1.1866,2.8114;-2.7343,-1.5024,2.9459;-4.4029,-2.0978,2.9105;-4.1661,-.2082,3.9336;-5.2237,.0885,3.8171;-3.5389,.6969,3.8676;-3.9937,-.8484,5.279;-2.4222,-1.4865,7.1564;-2.4125,-2.4781,6.6669;-3.0722,-1.611,8.0427;-1.0044,-1.1183,7.5872;-1.0128,-.1045,8.0264;-.3529,-1.0605,6.6937;-.4126,-2.1131,8.5834;-.4718,-3.1286,8.1493;-1.0449,-2.1322,9.4922;1.0379,-1.8266,8.9804;1.6736,-1.8514,8.0751;1.3943,-2.6491,9.6263;1.2408,-.4982,9.7078;.5922,-.4329,10.6003;2.2859,-.3852,10.0434;1.0076,.3656,9.0614;-4.8752,-1.7341,5.6236;-5.133,-1.4818,6.6589;-3.0127,-.4693,6.1954;-2.3471,.3402,5.8724;-5.3802,1.2294,10.2588;-6.0527,.5296,9.7375;-5.9898,1.9053,10.8828;-4.7393,.6318,10.931;-4.5326,2.0239,9.269;-5.1849,2.6543,8.6355;-3.8777,2.7227,9.8202;-3.6415,1.1569,8.3635;-3.0643,.4528,8.9865;-2.9292,1.8056,7.8257;-4.4836,.3864,7.3627;-5.1604,-.6193,7.7471;-4.9347,1.0592,6.5955;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263434796072</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">0.001563340598 0.000310060559 0.023422715403 0.008421997925</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="135">-0.114533886 0.000003817 0.000093428 0.000141979 0.000177031 0.000284802 0.000366673 0.000932754 0.001059858 0.001229756 0.001239307 0.001605217 0.002216741 0.002582480 0.002986400 0.003352982 0.004787608 0.005318318 0.006526838 0.006892999 0.008517594 0.011019228 0.012788371 0.013837246 0.016103510 0.018084150 0.019864733 0.024574555 0.027129252 0.027626815 0.029633823 0.033072799 0.033354944 0.034490275 0.034803212 0.039174125 0.042048555 0.042899311 0.045281684 0.046917197 0.048207116 0.051640256 0.052117520 0.052968179 0.053538316 0.056880462 0.060614021 0.061190642 0.063137512 0.064298274 0.068422254 0.072009320 0.072925778 0.073610798 0.075863969 0.078543209 0.079262462 0.079899589 0.081581954 0.085138955 0.090953503 0.096491507 0.099593654 0.102241104 0.109249073 0.109457453 0.112313932 0.112787378 0.113938008 0.127032136 0.131296196 0.133530689 0.136621968 0.139082368 0.143945815 0.147735170 0.150415738 0.156518780 0.159572126 0.160646895 0.163299450 0.172389834 0.175946848 0.179360323 0.194525100 0.203446417 0.207993599 0.219615769 0.227981623 0.233305668 0.249469972 0.274121364 0.277768692 0.306315982 0.337817090 0.377263140 0.397869641 0.424569295 0.482970737 0.514750721 0.539435545 0.579930576 0.605798338 0.620648214 0.628697326 0.703081991 0.740371567 0.750334657 0.758237905 0.767674876 0.774325572 0.783514696 0.784456151 0.788096072 0.795798925 0.797872717 0.801834728 0.827041632 0.832022031 0.834291237 0.839769860 0.847939400 0.856814086 0.879841115 0.888319636 0.892515756 0.901826496 0.908847886 0.921408272 0.926058883 0.932264777 0.936155511 1.068211694 1.093147967 1.276533540</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.59699808" y3="-1.55189009" z3="0.2965959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.53825737" y3="-1.85652084" z3="0.37647699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.74146429" y3="-1.09515937" z3="-0.6972473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.21200101" y3="-2.46818604" z3="0.33936759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.97661138" y3="-0.58328184" z3="1.41343854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.02946798" y3="-0.26839589" z3="1.290039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.36841071" y3="0.33678367" z3="1.3287542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.79303653" y3="-1.18250269" z3="2.806619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.74059146" y3="-1.49721937" z3="2.93791208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.40834433" y3="-2.09472301" z3="2.9058882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.16977805" y3="-0.20906435" z3="3.93344946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.22977875" y3="0.08318091" z3="3.82606229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.54775912" y3="0.69970111" z3="3.8656487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.98634064" y3="-0.85543103" z3="5.27579266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.4098346" y3="-1.4901084" z3="7.15361666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.40154611" y3="-2.48735272" z3="6.67534508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.06489596" y3="-1.60407063" z3="8.03753637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99284251" y3="-1.12367048" z3="7.59102671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.00125845" y3="-0.10775505" z3="8.02579197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.33569432" y3="-1.07127612" z3="6.70125563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.40661254" y3="-2.11505067" z3="8.59464459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.46598687" y3="-3.1325751" z3="8.16537401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.04167207" y3="-2.12900072" z3="9.50169999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04344112" y3="-1.82981828" z3="8.99497692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.68199349" y3="-1.86027386" z3="8.09180706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.39650782" y3="-2.64988242" z3="9.64585173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.24722251" y3="-0.49840365" z3="9.71662132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.5974635" y3="-0.42811697" z3="10.60788968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.29202647" y3="-0.3850558" z3="10.05325573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.01610592" y3="0.36266664" z3="9.06578333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.86782965" y3="-1.73734591" z3="5.6277874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.13631015" y3="-1.46105766" z3="6.66712267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99306359" y3="-0.48139985" z3="6.1807575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.32367892" y3="0.3223907" z3="5.85100785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.38394416" y3="1.22990318" z3="10.25990795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.06438276" y3="0.53514352" z3="9.74198258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.98586458" y3="1.90652616" z3="10.89082089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.74112959" y3="0.62731384" z3="10.92589325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53981812" y3="2.02472761" z3="9.26707915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.19363736" y3="2.66106136" z3="8.64104676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.87872303" y3="2.71828792" z3="9.81758286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.65350937" y3="1.15970939" z3="8.35365313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.07446264" y3="0.45334581" z3="8.97222642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.94415381" y3="1.80958456" z3="7.81425426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.49127506" y3="0.39048902" z3="7.35294622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.16219145" y3="-0.61991833" z3="7.73392765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.9390875" y3="1.05302899" z3="6.57608121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.597,-1.5519,.2966;-2.5383,-1.8565,.3765;-3.7415,-1.0952,-.6972;-4.212,-2.4682,.3394;-3.9766,-.5833,1.4134;-5.0295,-.2684,1.29;-3.3684,.3368,1.3288;-3.793,-1.1825,2.8066;-2.7406,-1.4972,2.9379;-4.4083,-2.0947,2.9059;-4.1698,-.2091,3.9334;-5.2298,.0832,3.8261;-3.5478,.6997,3.8656;-3.9863,-.8554,5.2758;-2.4098,-1.4901,7.1536;-2.4015,-2.4874,6.6753;-3.0649,-1.6041,8.0375;-.9928,-1.1237,7.591;-1.0013,-.1078,8.0258;-.3357,-1.0713,6.7013;-.4066,-2.1151,8.5946;-.466,-3.1326,8.1654;-1.0417,-2.129,9.5017;1.0434,-1.8298,8.995;1.682,-1.8603,8.0918;1.3965,-2.6499,9.6459;1.2472,-.4984,9.7166;.5975,-.4281,10.6079;2.292,-.3851,10.0533;1.0161,.3627,9.0658;-4.8678,-1.7373,5.6278;-5.1363,-1.4611,6.6671;-2.9931,-.4814,6.1808;-2.3237,.3224,5.851;-5.3839,1.2299,10.2599;-6.0644,.5351,9.742;-5.9859,1.9065,10.8908;-4.7411,.6273,10.9259;-4.5398,2.0247,9.2671;-5.1936,2.6611,8.641;-3.8787,2.7183,9.8176;-3.6535,1.1597,8.3537;-3.0745,.4533,8.9722;-2.9442,1.8096,7.8143;-4.4913,.3905,7.3529;-5.1622,-.6199,7.7339;-4.9391,1.053,6.5761;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263560845237</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">0.000753540553 0.000148512521 0.025533342541 0.008423307207</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="135">-0.114593605 -0.000060747 0.000088549 0.000116270 0.000171067 0.000261901 0.000363415 0.000921407 0.001038403 0.001209401 0.001237433 0.001604025 0.002212430 0.002591494 0.003006322 0.003348969 0.004830869 0.005318256 0.006565285 0.006999247 0.008526076 0.011012864 0.012873896 0.013863642 0.016289128 0.018087080 0.019873287 0.024574888 0.027215985 0.027628158 0.029635983 0.033072681 0.033363859 0.034502644 0.034849891 0.039182661 0.042058073 0.042900661 0.045337127 0.046917549 0.048207979 0.051640875 0.052124235 0.052968205 0.053538303 0.056880737 0.060613888 0.061193673 0.063137831 0.064299206 0.068422114 0.072009308 0.072926828 0.073610917 0.075867943 0.078545046 0.079262446 0.079900253 0.081582021 0.085141012 0.090970990 0.096492263 0.099593810 0.102255179 0.109251993 0.109457152 0.112315899 0.112787397 0.113938162 0.127054189 0.131298433 0.133531439 0.136623355 0.139082508 0.143946267 0.147737829 0.150426019 0.156519639 0.159577780 0.160649063 0.163299301 0.172389807 0.175947148 0.179362548 0.194526874 0.203446697 0.207995678 0.219618917 0.227992426 0.233311201 0.249470650 0.274135713 0.277768102 0.306318896 0.337818938 0.377269799 0.397886171 0.424572327 0.482970824 0.514755460 0.539435467 0.579930653 0.605798358 0.620648579 0.628713183 0.703099218 0.740407005 0.750336575 0.758237985 0.767677564 0.774325923 0.783514699 0.784456467 0.788114640 0.795798817 0.797883683 0.801840146 0.827042339 0.832028990 0.834291385 0.839792721 0.847941951 0.856819786 0.879845062 0.888319906 0.892515962 0.901836118 0.908847855 0.921409095 0.926058858 0.932284922 0.936162045 1.068312114 1.093165987 1.276536179</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.61517781" y3="-1.54089422" z3="0.28942736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.55511955" y3="-1.84277135" z3="0.36213376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.76655612" y3="-1.08073721" z3="-0.7018217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.22730499" y3="-2.45911905" z3="0.33217311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.9910074" y3="-0.57776215" z3="1.41228591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.04550876" y3="-0.26537422" z3="1.29639733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.38597805" y3="0.3443995" z3="1.32749122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.79727168" y3="-1.18219332" z3="2.80199742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.74396582" y3="-1.49777304" z3="2.92415645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.41231167" y3="-2.09443594" z3="2.90246873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.16510564" y3="-0.21260674" z3="3.93495977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.22525171" y3="0.08187208" z3="3.83484078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.5424039" y3="0.69557281" z3="3.86689147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.9776366" y3="-0.86273587" z3="5.27511952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.40182441" y3="-1.49287554" z3="7.15583981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.39267114" y3="-2.49116251" z3="6.68026969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.05906843" y3="-1.60418014" z3="8.03830178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.985629" y3="-1.12615543" z3="7.5965203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.99362677" y3="-0.107644" z3="8.02533519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.32443501" y3="-1.08066237" z3="6.70931262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.40605272" y3="-2.11298684" z3="8.60898123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.46736281" y3="-3.13322697" z3="8.18635367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.04461591" y3="-2.11876738" z3="9.51374057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04361383" y3="-1.83117897" z3="9.01359271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.68615103" y3="-1.87047312" z3="8.11351117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.39015601" y3="-2.6486401" z3="9.67138507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.25062153" y3="-0.4961739" z3="9.72772889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.59812477" y3="-0.41746787" z3="10.61636225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.29476943" y3="-0.3854715" z3="10.06737904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.02573145" y3="0.36194563" z3="9.07075265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.85767646" y3="-1.74490792" z3="5.62678908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.13002451" y3="-1.46582326" z3="6.66628819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.98523826" y3="-0.4864316" z3="6.18055749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.31411116" y3="0.31481686" z3="5.84704916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.38363314" y3="1.22497478" z3="10.24957465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.06448082" y3="0.53177763" z3="9.7302846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.98435911" y3="1.89943102" z3="10.88393209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.73955937" y3="0.62023924" z3="10.91235948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.54152283" y3="2.02357092" z3="9.25797196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.19707121" y3="2.65889383" z3="8.63292607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.8826349" y3="2.71814476" z3="9.80959598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.65179369" y3="1.16319281" z3="8.34365715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.06872312" y3="0.45981107" z3="8.9618335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.94603739" y3="1.81671142" z3="7.80380155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.48460767" y3="0.38814367" z3="7.3426356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.15638359" y3="-0.6208737" z3="7.72883093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.93290897" y3="1.04734553" z3="6.56337661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.6152,-1.5409,.2894;-2.5551,-1.8428,.3621;-3.7666,-1.0807,-.7018;-4.2273,-2.4591,.3322;-3.991,-.5778,1.4123;-5.0455,-.2654,1.2964;-3.386,.3444,1.3275;-3.7973,-1.1822,2.802;-2.744,-1.4978,2.9242;-4.4123,-2.0944,2.9025;-4.1651,-.2126,3.935;-5.2253,.0819,3.8348;-3.5424,.6956,3.8669;-3.9776,-.8627,5.2751;-2.4018,-1.4929,7.1558;-2.3927,-2.4912,6.6803;-3.0591,-1.6042,8.0383;-.9856,-1.1262,7.5965;-.9936,-.1076,8.0253;-.3244,-1.0807,6.7093;-.4061,-2.113,8.609;-.4674,-3.1332,8.1864;-1.0446,-2.1188,9.5137;1.0436,-1.8312,9.0136;1.6862,-1.8705,8.1135;1.3902,-2.6486,9.6714;1.2506,-.4962,9.7277;.5981,-.4175,10.6164;2.2948,-.3855,10.0674;1.0257,.3619,9.0708;-4.8577,-1.7449,5.6268;-5.13,-1.4658,6.6663;-2.9852,-.4864,6.1806;-2.3141,.3148,5.847;-5.3836,1.225,10.2496;-6.0645,.5318,9.7303;-5.9844,1.8994,10.8839;-4.7396,.6202,10.9124;-4.5415,2.0236,9.258;-5.1971,2.6589,8.6329;-3.8826,2.7181,9.8096;-3.6518,1.1632,8.3437;-3.0687,.4598,8.9618;-2.946,1.8167,7.8038;-4.4846,.3881,7.3426;-5.1564,-.6209,7.7288;-4.9329,1.0473,6.5634;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263584500834</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">0.000562175940 0.000093404362 0.030490318450 0.008420832018</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="135">-0.114592324 0.000016254 0.000097061 0.000142683 0.000174273 0.000283915 0.000361892 0.000924722 0.001053381 0.001214138 0.001238313 0.001603559 0.002213779 0.002593565 0.003006291 0.003348368 0.004825807 0.005318517 0.006576516 0.006998840 0.008521324 0.011013834 0.012873956 0.013866762 0.016293296 0.018087179 0.019873468 0.024574950 0.027230290 0.027628575 0.029636688 0.033072695 0.033363827 0.034505621 0.034856588 0.039186419 0.042062073 0.042901529 0.045366691 0.046917574 0.048208837 0.051640977 0.052126885 0.052968177 0.053538294 0.056881341 0.060613964 0.061193987 0.063137827 0.064302217 0.068423350 0.072009314 0.072928065 0.073612968 0.075870233 0.078546007 0.079262372 0.079900389 0.081582168 0.085141818 0.090985567 0.096492972 0.099593961 0.102264781 0.109251796 0.109457247 0.112317270 0.112788455 0.113938212 0.127080425 0.131302263 0.133533124 0.136625383 0.139083843 0.143946320 0.147738317 0.150434583 0.156519631 0.159589989 0.160653366 0.163299501 0.172391068 0.175947164 0.179365732 0.194528293 0.203447532 0.207996247 0.219634805 0.227995113 0.233309934 0.249470697 0.274139405 0.277768331 0.306323898 0.337820698 0.377271997 0.397891007 0.424573329 0.482971520 0.514766075 0.539435957 0.579931258 0.605798390 0.620649152 0.628715158 0.703114629 0.740412919 0.750339029 0.758238588 0.767677817 0.774326777 0.783514700 0.784456979 0.788115106 0.795799218 0.797883557 0.801842936 0.827044108 0.832029604 0.834291900 0.839794294 0.847941848 0.856820931 0.879845258 0.888321221 0.892517043 0.901844518 0.908849690 0.921409466 0.926059517 0.932297279 0.936162101 1.068395877 1.093166462 1.276538121</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.63748208" y3="-1.53113989" z3="0.28116039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.57690015" y3="-1.83362502" z3="0.34376304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.79704644" y3="-1.06696396" z3="-0.70700991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.24955553" y3="-2.44930164" z3="0.32535646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.00364286" y3="-0.57225419" z3="1.41087468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.05872227" y3="-0.25835326" z3="1.30428945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.39843344" y3="0.34966996" z3="1.32502249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.80019571" y3="-1.18184712" z3="2.79699903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.74663906" y3="-1.50008062" z3="2.91008058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.41650635" y3="-2.09300912" z3="2.8993613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.15734948" y3="-0.21466825" z3="3.93524892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.21681774" y3="0.08458594" z3="3.84165483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.53146051" y3="0.69129941" z3="3.86647305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.96603021" y3="-0.86875872" z3="5.27306571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.39392217" y3="-1.49627889" z3="7.15772913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.38344085" y3="-2.49571284" z3="6.68450708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.05427162" y3="-1.60572618" z3="8.03820071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97935762" y3="-1.12877935" z3="7.60287229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.98814838" y3="-0.10828147" z3="8.02687746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.31428452" y3="-1.08805175" z3="6.71839627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.40563578" y3="-2.11138458" z3="8.62260811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.46745561" y3="-3.13364798" z3="8.20507517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.04778281" y3="-2.11112478" z3="9.52481651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04293429" y3="-1.83040346" z3="9.03150626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.6889611" y3="-1.87625823" z3="8.13430066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.38497948" y3="-2.64480107" z3="9.69536133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.24998401" y3="-0.49177995" z3="9.73877879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.59374352" y3="-0.4062995" z3="10.62400923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.29287983" y3="-0.38162357" z3="10.08246078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.03009139" y3="0.36300626" z3="9.07579569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.8447374" y3="-1.75276484" z3="5.62467325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.12075483" y3="-1.46984532" z3="6.66343688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.97350464" y3="-0.49244972" z3="6.17794828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.30331868" y3="0.31032867" z3="5.84671716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.3829579" y3="1.22202732" z3="10.24052327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.06332733" y3="0.52806016" z3="9.7216661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.98451581" y3="1.89594581" z3="10.87452503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.73839237" y3="0.61814399" z3="10.90349084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.54148894" y3="2.02124476" z3="9.24893104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.19768318" y3="2.65451837" z3="8.62246589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88453082" y3="2.71779651" z3="9.80049025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.64894781" y3="1.16148444" z3="8.33662895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.06530514" y3="0.46005247" z3="8.95641624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.94377985" y3="1.81568649" z3="7.7969625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.47971123" y3="0.38449955" z3="7.33585562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.15079464" y3="-0.62487876" z3="7.72149782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.92622592" y3="1.04108121" z3="6.55348721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.6375,-1.5311,.2812;-2.5769,-1.8336,.3438;-3.797,-1.067,-.707;-4.2496,-2.4493,.3254;-4.0036,-.5723,1.4109;-5.0587,-.2584,1.3043;-3.3984,.3497,1.325;-3.8002,-1.1818,2.797;-2.7466,-1.5001,2.9101;-4.4165,-2.093,2.8994;-4.1573,-.2147,3.9352;-5.2168,.0846,3.8417;-3.5315,.6913,3.8665;-3.966,-.8688,5.2731;-2.3939,-1.4963,7.1577;-2.3834,-2.4957,6.6845;-3.0543,-1.6057,8.0382;-.9794,-1.1288,7.6029;-.9881,-.1083,8.0269;-.3143,-1.0881,6.7184;-.4056,-2.1114,8.6226;-.4675,-3.1336,8.2051;-1.0478,-2.1111,9.5248;1.0429,-1.8304,9.0315;1.689,-1.8763,8.1343;1.385,-2.6448,9.6954;1.25,-.4918,9.7388;.5937,-.4063,10.624;2.2929,-.3816,10.0825;1.0301,.363,9.0758;-4.8447,-1.7528,5.6247;-5.1208,-1.4698,6.6634;-2.9735,-.4924,6.1779;-2.3033,.3103,5.8467;-5.383,1.222,10.2405;-6.0633,.5281,9.7217;-5.9845,1.8959,10.8745;-4.7384,.6181,10.9035;-4.5415,2.0212,9.2489;-5.1977,2.6545,8.6225;-3.8845,2.7178,9.8005;-3.6489,1.1615,8.3366;-3.0653,.4601,8.9564;-2.9438,1.8157,7.797;-4.4797,.3845,7.3359;-5.1508,-.6249,7.7215;-4.9262,1.0411,6.5535;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263601165839</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">0.000141746972 0.000042192035 0.030574055763 0.008417962662</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003174670989 0.002116447326</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.114595277 0.000012335 0.000094048 0.000146733 0.000173696 0.000278979 0.000364442 0.000926302 0.001052185 0.001216282 0.001238596 0.001604666 0.002213769 0.002594259 0.003006703 0.003348785 0.004828040 0.005318343 0.006576104 0.006998919 0.008522321 0.011013901 0.012874466 0.013868488 0.016295526 0.018088444 0.019873327 0.024575170 0.027235011 0.027629459 0.029636881 0.033072730 0.033363805 0.034505744 0.034857907 0.039187090 0.042062827 0.042901452 0.045371706 0.046917595 0.048208864 0.051641485 0.052126940 0.052968143 0.053538481 0.056881327 0.060613937 0.061194529 0.063137736 0.064303614 0.068423575 0.072009316 0.072928643 0.073613008 0.075870188 0.078545942 0.079262257 0.079900204 0.081582199 0.085141796 0.090988762 0.096493123 0.099593941 0.102265585 0.109251745 0.109457141 0.112317265 0.112789202 0.113938199 0.127085014 0.131303287 0.133533677 0.136625619 0.139084530 0.143946372 0.147738549 0.150436339 0.156520043 0.159592652 0.160653250 0.163300726 0.172390941 0.175947225 0.179367186 0.194528224 0.203447516 0.207996513 0.219634238 0.227999300 0.233308738 0.249473059 0.274139999 0.277768615 0.306324182 0.337820686 0.377271942 0.397891000 0.424573381 0.482971748 0.514766369 0.539436011 0.579931442 0.605798552 0.620649324 0.628715717 0.703114607 0.740413111 0.750339098 0.758238588 0.767677791 0.774327016 0.783514874 0.784456927 0.788115460 0.795799234 0.797883886 0.801842913 0.827044628 0.832029756 0.834291901 0.839794386 0.847941958 0.856820960 0.879845964 0.888321530 0.892517017 0.901844716 0.908850032 0.921410463 0.926059537 0.932297209 0.936164879 1.068395843 1.093168820 1.276538613</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.66178648" y3="-1.52464853" z3="0.27305403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.60183183" y3="-1.83106486" z3="0.32634148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.8276205" y3="-1.05730648" z3="-0.71254423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.27681509" y3="-2.44071354" z3="0.31969999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01534894" y3="-0.56742648" z3="1.40819674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.0700213" y3="-0.24915543" z3="1.31065636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.40726425" y3="0.35240243" z3="1.32008981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.80365847" y3="-1.18141765" z3="2.79112883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.75085516" y3="-1.50527562" z3="2.8949683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.42392052" y3="-2.08954781" z3="2.89642603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.14675663" y3="-0.21482698" z3="3.93409436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.69255282" y3="-1.88114606" z3="8.15504622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.3796344" y3="-2.64075239" z3="9.71871598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="O" id="a31" x3="-4.83156037" y3="-1.75824157" z3="5.61922417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.11078653" y3="-1.47575235" z3="6.65748426">
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                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96387749" y3="-0.49522099" z3="6.17745647">
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                        </atom>
                        <atom elementType="H" id="a34" x3="-2.29383442" y3="0.30846518" z3="5.84812033">
                           <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>
                        <atom elementType="H" id="a37" x3="-5.98762285" y3="1.89293759" z3="10.86495417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.74034033" y3="0.61628374" z3="10.89717933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.64602195" y3="1.15872828" z3="8.33252264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.14404632" y3="-0.63025927" z3="7.71542068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.91902643" y3="1.03537759" z3="6.54692786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.6618,-1.5246,.2731;-2.6018,-1.8311,.3263;-3.8276,-1.0573,-.7125;-4.2768,-2.4407,.3197;-4.0153,-.5674,1.4082;-5.07,-.2492,1.3107;-3.4073,.3524,1.3201;-3.8037,-1.1814,2.7911;-2.7509,-1.5053,2.895;-4.4239,-2.0895,2.8964;-4.1468,-.2148,3.9341;-5.2048,.092,3.8473;-3.5154,.6872,3.8639;-3.9539,-.8724,5.27;-2.3855,-1.4987,7.1582;-2.3725,-2.4979,6.6847;-3.0488,-1.609,8.0362;-.9729,-1.13,7.6087;-.9831,-.1081,8.0292;-.3034,-1.0927,6.7274;-.4049,-2.1093,8.6349;-.4666,-3.1332,8.2215;-1.0509,-2.1042,9.5343;1.0424,-1.8291,9.049;1.6926,-1.8811,8.155;1.3796,-2.6408,9.7187;1.2492,-.4873,9.7501;.5888,-.3955,10.6317;2.2906,-.3777,10.0983;1.0346,.3645,9.0815;-4.8316,-1.7582,5.6192;-5.1108,-1.4758,6.6575;-2.9639,-.4952,6.1775;-2.2938,.3085,5.8481;-5.3843,1.2191,10.2325;-6.0629,.524,9.7129;-5.9876,1.8929,10.865;-4.7403,.6163,10.8972;-4.5417,2.0183,9.2419;-5.1974,2.6501,8.6133;-3.8868,2.7163,9.7942;-3.646,1.1587,8.3325;-3.063,.4585,8.9543;-2.9404,1.8133,7.7939;-4.473,.3797,7.3302;-5.144,-.6303,7.7154;-4.919,1.0354,6.5469;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263614388267</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">0.000280892418 0.000052710351 0.030941230094 0.008421784944</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001602036834 0.001068024556</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.114595113 0.000026372 0.000096662 0.000140725 0.000171196 0.000277758 0.000364273 0.000926302 0.001052475 0.001216284 0.001238726 0.001604579 0.002213800 0.002595610 0.003007671 0.003348986 0.004828263 0.005318654 0.006576012 0.006998958 0.008522397 0.011014415 0.012874502 0.013869249 0.016297296 0.018088178 0.019873160 0.024574997 0.027236694 0.027629492 0.029636900 0.033072713 0.033363761 0.034505927 0.034858345 0.039187206 0.042063188 0.042901426 0.045373571 0.046917578 0.048208887 0.051641316 0.052126822 0.052968068 0.053538494 0.056881279 0.060613924 0.061195552 0.063137580 0.064303596 0.068423941 0.072009263 0.072928618 0.073613110 0.075870204 0.078545916 0.079262114 0.079899886 0.081582210 0.085141931 0.090989560 0.096493143 0.099593943 0.102265899 0.109251667 0.109457054 0.112317297 0.112789308 0.113938198 0.127087205 0.131303593 0.133533777 0.136625642 0.139084573 0.143946412 0.147738504 0.150436943 0.156519942 0.159593087 0.160653479 0.163300513 0.172390759 0.175947395 0.179367139 0.194528622 0.203447823 0.207996484 0.219634747 0.227998930 0.233307251 0.249473336 0.274140391 0.277769176 0.306324633 0.337820732 0.377272102 0.397891036 0.424573609 0.482971739 0.514766356 0.539436765 0.579931459 0.605798554 0.620649323 0.628715755 0.703115333 0.740413284 0.750339102 0.758238597 0.767678010 0.774327317 0.783514888 0.784457449 0.788115452 0.795799352 0.797883857 0.801843368 0.827044735 0.832029777 0.834292079 0.839794898 0.847941835 0.856820958 0.879845832 0.888321501 0.892516936 0.901847241 0.908850052 0.921410874 0.926059536 0.932299193 0.936165340 1.068397121 1.093175212 1.276540136</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.6870567" y3="-1.51945197" z3="0.26549643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.62831228" y3="-1.8316158" z3="0.30930354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.85856173" y3="-1.04898073" z3="-0.71764531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.30659724" y3="-2.43235242" z3="0.31516746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.02618245" y3="-0.56286427" z3="1.40561601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.07979857" y3="-0.23840597" z3="1.31704643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.41362388" y3="0.35376165" z3="1.31474274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.80739247" y3="-1.18097722" z3="2.78560822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.75579676" y3="-1.51136186" z3="2.88072426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.43236409" y3="-2.08550381" z3="2.89404345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.13611713" y3="-0.21437583" z3="3.93263405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.37709402" y3="-1.50135897" z3="7.15841328">
                           <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="-3.04362562" y3="-1.61260115" z3="8.03399453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96665054" y3="-1.13112199" z3="7.61450321">
                           <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="-0.29312348" y3="-1.09581871" z3="6.73625657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.40336739" y3="-2.10754193" z3="8.64595479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.46380295" y3="-3.13267606" z3="8.23540212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.05324312" y3="-2.09942668" z3="9.54254006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0422045" y3="-1.82676917" z3="9.06551211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.69630408" y3="-1.88265901" z3="8.17482539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.37575484" y3="-2.63598494" z3="9.7398668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.2467566" y3="-0.48238188" z3="9.76240011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.58209008" y3="-0.38644821" z3="10.64018671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.28656432" y3="-0.37248092" z3="10.11543336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.03641017" y3="0.3668507" z3="9.0893594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.81906808" y3="-1.76242886" z3="5.61428805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.10143873" y3="-1.47883336" z3="6.65237382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.95287066" y3="-0.49852413" z3="6.17550488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.28279585" y3="0.30594263" z3="5.84825812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.38606468" y3="1.21555332" z3="10.22409177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.0622751" y3="0.51937299" z3="9.70271245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.99224335" y3="1.88924191" z3="10.85399347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.74364121" y3="0.61398643" z3="10.89130194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.54111188" y3="2.01492795" z3="9.2355898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.19532723" y3="2.64590873" z3="8.604691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88838249" y3="2.71366202" z3="9.78939706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.64224815" y3="1.15539986" z3="8.32929172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.06076939" y3="0.45571762" z3="8.95309651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.93534873" y3="1.81002951" z3="7.79239686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.46625998" y3="0.37578185" z3="7.32508475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.13746424" y3="-0.63457203" z3="7.70854863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.91062625" y3="1.03099655" z3="6.54038981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.6871,-1.5195,.2655;-2.6283,-1.8316,.3093;-3.8586,-1.049,-.7176;-4.3066,-2.4324,.3152;-4.0262,-.5629,1.4056;-5.0798,-.2384,1.317;-3.4136,.3538,1.3147;-3.8074,-1.181,2.7856;-2.7558,-1.5114,2.8807;-4.4324,-2.0855,2.894;-4.1361,-.2144,3.9326;-5.1923,.1007,3.8522;-3.4986,.6832,3.8607;-3.9418,-.8755,5.2667;-2.3771,-1.5014,7.1584;-2.3611,-2.5006,6.6849;-3.0436,-1.6126,8.034;-.9667,-1.1311,7.6145;-.9791,-.1082,8.0324;-.2931,-1.0958,6.7363;-.4034,-2.1075,8.646;-.4638,-3.1327,8.2354;-1.0532,-2.0994,9.5425;1.0422,-1.8268,9.0655;1.6963,-1.8827,8.1748;1.3758,-2.636,9.7399;1.2468,-.4824,9.7624;.5821,-.3864,10.6402;2.2866,-.3725,10.1154;1.0364,.3669,9.0894;-4.8191,-1.7624,5.6143;-5.1014,-1.4788,6.6524;-2.9529,-.4985,6.1755;-2.2828,.3059,5.8483;-5.3861,1.2156,10.2241;-6.0623,.5194,9.7027;-5.9922,1.8892,10.854;-4.7436,.614,10.8913;-4.5411,2.0149,9.2356;-5.1953,2.6459,8.6047;-3.8884,2.7137,9.7894;-3.6422,1.1554,8.3293;-3.0608,.4557,8.9531;-2.9353,1.81,7.7924;-4.4663,.3758,7.3251;-5.1375,-.6346,7.7085;-4.9106,1.031,6.5404;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263625602266</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">0.000157084459 0.000038066936 0.031415434257 0.008413486711</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002864700959 0.001909800639</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.114595029 0.000031538 0.000095382 0.000135842 0.000171256 0.000278842 0.000365031 0.000926611 0.001052528 0.001216353 0.001238815 0.001604539 0.002213762 0.002596693 0.003008215 0.003349134 0.004828460 0.005318602 0.006575904 0.006998843 0.008522409 0.011014332 0.012874830 0.013869488 0.016297360 0.018087968 0.019872874 0.024574916 0.027237885 0.027629592 0.029636928 0.033072708 0.033363697 0.034506011 0.034858500 0.039187346 0.042063285 0.042901468 0.045374789 0.046917564 0.048208913 0.051641016 0.052126634 0.052967965 0.053538513 0.056881200 0.060613917 0.061195235 0.063137268 0.064303782 0.068423914 0.072009216 0.072928574 0.073613142 0.075870414 0.078545870 0.079261933 0.079899621 0.081582244 0.085141884 0.090989932 0.096493181 0.099593993 0.102266071 0.109251574 0.109456944 0.112317318 0.112789312 0.113938196 0.127087968 0.131303664 0.133533894 0.136625687 0.139084602 0.143946442 0.147738479 0.150437157 0.156519944 0.159593508 0.160653328 0.163300405 0.172390603 0.175947440 0.179367150 0.194528688 0.203447680 0.207996463 0.219633917 0.228000102 0.233305952 0.249473447 0.274140403 0.277769687 0.306324543 0.337820803 0.377272468 0.397891046 0.424573752 0.482971706 0.514766367 0.539436754 0.579931514 0.605798541 0.620649322 0.628715898 0.703115326 0.740413328 0.750339282 0.758238615 0.767677988 0.774327326 0.783514886 0.784457520 0.788115431 0.795799386 0.797883770 0.801843300 0.827044740 0.832029853 0.834292081 0.839795020 0.847941669 0.856820946 0.879845707 0.888321458 0.892517558 0.901847312 0.908850066 0.921411076 0.926059336 0.932299096 0.936165920 1.068398719 1.093176788 1.276540237</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.71247415" y3="-1.51593392" z3="0.25845797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.65564519" y3="-1.83553794" z3="0.29374136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.88815107" y3="-1.04275448" z3="-0.72260173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.33801267" y3="-2.4245832" z3="0.31146625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.03622069" y3="-0.55874738" z3="1.40254264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.08816547" y3="-0.22671887" z3="1.3223453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.4178926" y3="0.35370573" z3="1.30843644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.81162786" y3="-1.18053218" z3="2.7799347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.76180936" y3="-1.5188136" z3="2.86671834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.44252369" y3="-2.08050691" z3="2.89185587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12481413" y3="-0.21313297" z3="3.93055091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17886284" y3="0.11117384" z3="3.85656792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.48037465" y3="0.67932659" z3="3.85650916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.92974454" y3="-0.87743707" z3="5.26300329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.3683284" y3="-1.50350847" z3="7.15736929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.3487337" y3="-2.50202859" z3="6.68262712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03794097" y3="-1.61716223" z3="8.03023697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96029559" y3="-1.13140349" z3="7.61953542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.9753533" y3="-0.10771879" z3="8.03545698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.28239816" y3="-1.09735961" z3="6.74457659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.40179845" y3="-2.10551179" z3="8.65585188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.46047359" y3="-3.13166149" z3="8.24754778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.0559243" y3="-2.09512509" z3="9.54935881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04182418" y3="-1.82406665" z3="9.08169138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.70051854" y3="-1.88366195" z3="8.19456946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.37135754" y3="-2.63106246" z3="9.76075672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.24367545" y3="-0.47722292" z3="9.77469112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.57396535" y3="-0.37723876" z3="10.64826212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.28154613" y3="-0.36706479" z3="10.13335977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.03815952" y3="0.36968926" z3="9.09716445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.80641917" y3="-1.7659172" z3="5.6079695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.09164666" y3="-1.48307468" z3="6.64587792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.94289655" y3="-0.5005115" z3="6.17405991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.2727604" y3="0.30469515" z3="5.84873213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.38847611" y3="1.21217096" z3="10.21654631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.06355744" y3="0.51635716" z3="9.69317987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.99619866" y3="1.88617449" z3="10.84466339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.74836086" y3="0.6102417" z3="10.88567721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.54014013" y3="2.01118686" z3="9.23065296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.19217647" y3="2.64227061" z3="8.59758605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88906484" y3="2.70983751" z3="9.78652126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.63843555" y3="1.15151167" z3="8.32733038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.05894331" y3="0.45183789" z3="8.95299937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.92985933" y3="1.80615472" z3="7.79264784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.45907436" y3="0.37162836" z3="7.32056564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.13047456" y3="-0.63956356" z3="7.70224436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.90248096" y3="1.02693731" z3="6.53551345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.7125,-1.5159,.2585;-2.6556,-1.8355,.2937;-3.8882,-1.0428,-.7226;-4.338,-2.4246,.3115;-4.0362,-.5587,1.4025;-5.0882,-.2267,1.3223;-3.4179,.3537,1.3084;-3.8116,-1.1805,2.7799;-2.7618,-1.5188,2.8667;-4.4425,-2.0805,2.8919;-4.1248,-.2131,3.9306;-5.1789,.1112,3.8566;-3.4804,.6793,3.8565;-3.9297,-.8774,5.263;-2.3683,-1.5035,7.1574;-2.3487,-2.502,6.6826;-3.0379,-1.6172,8.0302;-.9603,-1.1314,7.6195;-.9754,-.1077,8.0355;-.2824,-1.0974,6.7446;-.4018,-2.1055,8.6559;-.4605,-3.1317,8.2475;-1.0559,-2.0951,9.5494;1.0418,-1.8241,9.0817;1.7005,-1.8837,8.1946;1.3714,-2.6311,9.7608;1.2437,-.4772,9.7747;.574,-.3772,10.6483;2.2815,-.3671,10.1334;1.0382,.3697,9.0972;-4.8064,-1.7659,5.608;-5.0916,-1.4831,6.6459;-2.9429,-.5005,6.1741;-2.2728,.3047,5.8487;-5.3885,1.2122,10.2165;-6.0636,.5164,9.6932;-5.9962,1.8862,10.8447;-4.7484,.6102,10.8857;-4.5401,2.0112,9.2307;-5.1922,2.6423,8.5976;-3.8891,2.7098,9.7865;-3.6384,1.1515,8.3273;-3.0589,.4518,8.953;-2.9299,1.8062,7.7926;-4.4591,.3716,7.3206;-5.1305,-.6396,7.7022;-4.9025,1.0269,6.5355;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263635166644</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">0.000170864794 0.000045819930 0.032228490630 0.008413888109</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002633661327 0.001755774218</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.114594959 0.000027256 0.000101068 0.000137690 0.000170609 0.000278263 0.000364984 0.000927302 0.001052774 0.001216402 0.001238950 0.001604630 0.002213731 0.002597892 0.003008873 0.003349322 0.004828579 0.005318600 0.006575770 0.006998803 0.008522401 0.011014340 0.012874732 0.013869549 0.016297682 0.018087561 0.019872578 0.024574890 0.027238396 0.027629591 0.029636933 0.033072679 0.033363631 0.034506103 0.034858543 0.039187419 0.042063379 0.042901416 0.045375578 0.046917543 0.048208919 0.051640451 0.052126441 0.052967815 0.053538529 0.056881078 0.060613865 0.061195376 0.063136743 0.064303395 0.068423898 0.072009149 0.072928487 0.073613106 0.075870388 0.078545850 0.079261720 0.079899316 0.081582229 0.085141901 0.090990127 0.096493199 0.099594002 0.102266126 0.109251350 0.109456826 0.112317303 0.112789333 0.113938190 0.127088379 0.131303861 0.133533839 0.136625650 0.139084600 0.143946439 0.147738461 0.150437227 0.156519722 0.159593461 0.160653335 0.163300098 0.172390342 0.175947506 0.179367119 0.194528624 0.203447747 0.207996416 0.219633674 0.227999387 0.233304467 0.249473186 0.274140469 0.277769753 0.306324770 0.337820825 0.377272493 0.397891077 0.424573771 0.482971701 0.514766344 0.539437094 0.579931518 0.605798528 0.620649405 0.628715919 0.703115461 0.740413362 0.750339277 0.758238636 0.767677986 0.774327430 0.783514884 0.784457698 0.788115437 0.795799405 0.797883683 0.801843388 0.827044736 0.832029878 0.834292083 0.839795100 0.847941572 0.856820935 0.879845570 0.888321526 0.892517464 0.901848298 0.908850070 0.921411234 0.926059163 0.932299464 0.936165784 1.068398735 1.093178095 1.276540478</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.73842585" y3="-1.51314037" z3="0.2517539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.68369608" y3="-1.84058576" z3="0.27822245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.91839002" y3="-1.03728889" z3="-0.72728158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.37024116" y3="-2.41722995" z3="0.30851897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.04612465" y3="-0.55516319" z3="1.39964082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.09615651" y3="-0.21510663" z3="1.3279093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.42169988" y3="0.35277208" z3="1.30195923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.81589232" y3="-1.18044532" z3="2.77455544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.76802221" y3="-1.5266462" z3="2.85317875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.45267973" y3="-2.07575851" z3="2.89017913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.11361096" y3="-0.21215562" z3="3.92836986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.16527618" y3="0.12139845" z3="3.86060815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.46221039" y3="0.67501151" z3="3.85193735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.91780012" y3="-0.87942137" z3="5.25934285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35980075" y3="-1.50564252" z3="7.15678278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.33671757" y3="-2.50384663" z3="6.68139902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03260957" y3="-1.62101947" z3="8.02703068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95421495" y3="-1.13150596" z3="7.62470371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.97221713" y3="-0.10753441" z3="8.03972916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.27262652" y3="-1.09732671" z3="6.7526939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.39914298" y3="-2.10403243" z3="8.66420522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.45470862" y3="-3.1305356" z3="8.25644535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.05727348" y3="-2.09378934" z3="9.5546945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0421378" y3="-1.82030731" z3="9.09638867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.70476861" y3="-1.87932439" z3="8.21238269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36975078" y3="-2.62639524" z3="9.77716483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.23911303" y3="-0.47301262" z3="9.78967584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.56558741" y3="-0.37370353" z3="10.66011206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.27519236" y3="-0.36108864" z3="10.15282374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.03534499" y3="0.37316838" z3="9.11108232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.79440905" y3="-1.76874553" z3="5.60244114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.08254604" y3="-1.48532893" z3="6.6400811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.93230951" y3="-0.50284886" z3="6.17196795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.26200799" y3="0.30298369" z3="5.8486124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.39069062" y3="1.20874187" z3="10.20824063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.06405296" y3="0.51326442" z3="9.68223474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00049651" y3="1.88269781" z3="10.83435517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.75316366" y3="0.60643004" z3="10.87947277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53859568" y3="2.00783141" z3="9.22563392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.18816657" y3="2.63937565" z3="8.5905009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88917251" y3="2.7060214" z3="9.78399008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.63414297" y3="1.14808201" z3="8.3251262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.05683753" y3="0.44818551" z3="8.95255177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.92374939" y3="1.8026272" z3="7.79274663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.45199857" y3="0.36856862" z3="7.31591783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.12400122" y3="-0.64293622" z3="7.69540879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.89350061" y3="1.02404339" z3="6.52986071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.7384,-1.5131,.2518;-2.6837,-1.8406,.2782;-3.9184,-1.0373,-.7273;-4.3702,-2.4172,.3085;-4.0461,-.5552,1.3996;-5.0962,-.2151,1.3279;-3.4217,.3528,1.302;-3.8159,-1.1804,2.7746;-2.768,-1.5266,2.8532;-4.4527,-2.0758,2.8902;-4.1136,-.2122,3.9284;-5.1653,.1214,3.8606;-3.4622,.675,3.8519;-3.9178,-.8794,5.2593;-2.3598,-1.5056,7.1568;-2.3367,-2.5038,6.6814;-3.0326,-1.621,8.027;-.9542,-1.1315,7.6247;-.9722,-.1075,8.0397;-.2726,-1.0973,6.7527;-.3991,-2.104,8.6642;-.4547,-3.1305,8.2564;-1.0573,-2.0938,9.5547;1.0421,-1.8203,9.0964;1.7048,-1.8793,8.2124;1.3698,-2.6264,9.7772;1.2391,-.473,9.7897;.5656,-.3737,10.6601;2.2752,-.3611,10.1528;1.0353,.3732,9.1111;-4.7944,-1.7687,5.6024;-5.0825,-1.4853,6.6401;-2.9323,-.5028,6.172;-2.262,.303,5.8486;-5.3907,1.2087,10.2082;-6.0641,.5133,9.6822;-6.0005,1.8827,10.8344;-4.7532,.6064,10.8795;-4.5386,2.0078,9.2256;-5.1882,2.6394,8.5905;-3.8892,2.706,9.784;-3.6341,1.1481,8.3251;-3.0568,.4482,8.9526;-2.9237,1.8026,7.7927;-4.452,.3686,7.3159;-5.124,-.6429,7.6954;-4.8935,1.024,6.5299;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263643344934</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">0.000249029028 0.000055087041 0.031425923335 0.008410102171</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001807018253 0.001204678835</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.114594880 0.000027358 0.000100166 0.000135179 0.000172601 0.000279191 0.000365715 0.000930545 0.001053314 0.001216432 0.001239204 0.001604626 0.002213712 0.002598536 0.003009235 0.003349321 0.004828639 0.005318692 0.006575636 0.006998693 0.008522383 0.011014260 0.012874803 0.013869571 0.016297688 0.018087226 0.019872312 0.024574870 0.027238752 0.027629620 0.029636918 0.033072661 0.033363562 0.034506139 0.034858565 0.039187455 0.042063396 0.042901422 0.045376010 0.046917528 0.048208920 0.051639870 0.052126204 0.052967654 0.053538521 0.056880887 0.060613820 0.061194880 0.063136051 0.064303003 0.068424134 0.072009115 0.072928442 0.073613221 0.075870519 0.078545902 0.079261488 0.079899139 0.081582280 0.085141850 0.090990204 0.096493215 0.099594000 0.102266154 0.109251085 0.109456747 0.112317244 0.112789312 0.113938220 0.127088490 0.131303821 0.133533863 0.136625647 0.139084577 0.143946691 0.147738495 0.150437328 0.156519762 0.159593450 0.160653146 0.163299797 0.172390303 0.175947533 0.179367086 0.194528838 0.203448970 0.207996450 0.219632221 0.227998449 0.233306642 0.249472609 0.274140385 0.277771173 0.306324331 0.337821126 0.377273307 0.397891102 0.424573778 0.482971771 0.514766325 0.539437042 0.579931629 0.605798602 0.620649431 0.628716126 0.703115385 0.740413376 0.750339313 0.758238596 0.767677946 0.774327966 0.783514881 0.784457540 0.788115414 0.795799426 0.797883621 0.801843619 0.827044756 0.832029885 0.834292073 0.839795284 0.847941776 0.856820919 0.879846433 0.888321552 0.892518306 0.901848398 0.908850059 0.921411247 0.926059164 0.932299320 0.936165816 1.068399056 1.093179229 1.276540543</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.76321033" y3="-1.51039846" z3="0.24557676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.71098584" y3="-1.84610032" z3="0.26439088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.94622198" y3="-1.03210307" z3="-0.73163944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.40166708" y3="-2.40958763" z3="0.30584782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.05536574" y3="-0.55130108" z3="1.3964978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.10316463" y3="-0.20304801" z3="1.33244154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.42463112" y3="0.351882" z3="1.29532562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.82048603" y3="-1.1798814" z3="2.76907821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.77487623" y3="-1.53439315" z3="2.84004681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.463505" y3="-2.07022629" z3="2.88832463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.10272572" y3="-0.21058051" z3="3.92578724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15188847" y3="0.13224466" z3="3.86418612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.44438666" y3="0.67119976" z3="3.84691332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.90632538" y3="-0.88080757" z3="5.25526494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35120463" y3="-1.50772735" z3="7.1548415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.32432017" y3="-2.50505654" z3="6.67793195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02706176" y3="-1.625874" z3="8.02229925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94818365" y3="-1.13161587" z3="7.62904323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.96911316" y3="-0.10696457" z3="8.04232279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.26208128" y3="-1.09840747" z3="6.76041594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.39804128" y3="-2.10197907" z3="8.67345359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.45123793" y3="-3.12951633" z3="8.26775495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.06095121" y3="-2.0898453" z3="9.56055352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0408773" y3="-1.81725969" z3="9.11286086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.70917729" y3="-1.88127809" z3="8.23300286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36361066" y3="-2.62053813" z3="9.79992333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.23438476" y3="-0.46633453" z3="9.80070639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.55326142" y3="-0.36077078" z3="10.66520941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.26771389" y3="-0.35479461" z3="10.17215861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.0381633" y3="0.37694308" z3="9.11537774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.78250593" y3="-1.77139481" z3="5.59601122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.07319407" y3="-1.48865357" z3="6.63341944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.92250643" y3="-0.5045543" z3="6.16988789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.25214608" y3="0.30200091" z3="5.84843949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.39209047" y3="1.20416891" z3="10.20143803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.06475971" y3="0.50992435" z3="9.67290744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00297008" y3="1.87824188" z3="10.82638586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.75720642" y3="0.60051735" z3="10.87397899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53625025" y3="2.00326753" z3="9.22210263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.18331133" y3="2.63583451" z3="8.585419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88804851" y3="2.70051297" z3="9.7830604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.62954979" y3="1.14361227" z3="8.32377054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.05445614" y3="0.44301056" z3="8.95244141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.91728805" y3="1.79820745" z3="7.79395148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.44467658" y3="0.36494865" z3="7.31170634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.11721259" y3="-0.64728251" z3="7.68890265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.88486492" y3="1.02109547" z3="6.52563087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.7632,-1.5104,.2456;-2.711,-1.8461,.2644;-3.9462,-1.0321,-.7316;-4.4017,-2.4096,.3058;-4.0554,-.5513,1.3965;-5.1032,-.203,1.3324;-3.4246,.3519,1.2953;-3.8205,-1.1799,2.7691;-2.7749,-1.5344,2.84;-4.4635,-2.0702,2.8883;-4.1027,-.2106,3.9258;-5.1519,.1322,3.8642;-3.4444,.6712,3.8469;-3.9063,-.8808,5.2553;-2.3512,-1.5077,7.1548;-2.3243,-2.5051,6.6779;-3.0271,-1.6259,8.0223;-.9482,-1.1316,7.629;-.9691,-.107,8.0423;-.2621,-1.0984,6.7604;-.398,-2.102,8.6735;-.4512,-3.1295,8.2678;-1.061,-2.0898,9.5606;1.0409,-1.8173,9.1129;1.7092,-1.8813,8.233;1.3636,-2.6205,9.7999;1.2344,-.4663,9.8007;.5533,-.3608,10.6652;2.2677,-.3548,10.1722;1.0382,.3769,9.1154;-4.7825,-1.7714,5.596;-5.0732,-1.4887,6.6334;-2.9225,-.5046,6.1699;-2.2521,.302,5.8484;-5.3921,1.2042,10.2014;-6.0648,.5099,9.6729;-6.003,1.8782,10.8264;-4.7572,.6005,10.874;-4.5363,2.0033,9.2221;-5.1833,2.6358,8.5854;-3.888,2.7005,9.7831;-3.6295,1.1436,8.3238;-3.0545,.443,8.9524;-2.9173,1.7982,7.794;-4.4447,.3649,7.3117;-5.1172,-.6473,7.6889;-4.8849,1.0211,6.5256;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263649868557</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">0.000321918569 0.000090618007 0.031712170804 0.008430097177</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="135">-0.114594797 -0.000054897 0.000109351 0.000165162 0.000198847 0.000280245 0.000369429 0.000958003 0.001057804 0.001218235 0.001240216 0.001604857 0.002213984 0.002599154 0.003009694 0.003349301 0.004828638 0.005318730 0.006575471 0.006998630 0.008522319 0.011014232 0.012874630 0.013869590 0.016297984 0.018086763 0.019872058 0.024574946 0.027238939 0.027629616 0.029636898 0.033072703 0.033363489 0.034506209 0.034858558 0.039187479 0.042063412 0.042901373 0.045376293 0.046917516 0.048208914 0.051639129 0.052125972 0.052967413 0.053538505 0.056880644 0.060613751 0.061194557 0.063135261 0.064302650 0.068424645 0.072009125 0.072928370 0.073613942 0.075870531 0.078546587 0.079261190 0.079898910 0.081582304 0.085141824 0.090990212 0.096493255 0.099593989 0.102266138 0.109250787 0.109456645 0.112317220 0.112789304 0.113938289 0.127088510 0.131303927 0.133533830 0.136625645 0.139084543 0.143947154 0.147738631 0.150437398 0.156519793 0.159593343 0.160653536 0.163299911 0.172390480 0.175947548 0.179367092 0.194529971 0.203459354 0.207996875 0.219635629 0.227997994 0.233318609 0.249475683 0.274141072 0.277774559 0.306329989 0.337824184 0.377276635 0.397891426 0.424575618 0.482972438 0.514766314 0.539439101 0.579931703 0.605799619 0.620649528 0.628716162 0.703115358 0.740413555 0.750339353 0.758240088 0.767677949 0.774331203 0.783514879 0.784457812 0.788115541 0.795799455 0.797884274 0.801847552 0.827044737 0.832029918 0.834292039 0.839795561 0.847942745 0.856820967 0.879852674 0.888321416 0.892517805 0.901853508 0.908850043 0.921411304 0.926060552 0.932299649 0.936165581 1.068399010 1.093181020 1.276540794</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.78780516" y3="-1.51001589" z3="0.23985453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.73816745" y3="-1.85456022" z3="0.25069131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.97400999" y3="-1.02947011" z3="-0.73573134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.43337925" y3="-2.40389447" z3="0.30412055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.06362912" y3="-0.54928111" z3="1.39368139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.10897335" y3="-0.19200684" z3="1.33719953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.4258941" y3="0.34860817" z3="1.28873148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.82465688" y3="-1.18078605" z3="2.76426891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.78145802" y3="-1.54395021" z3="2.82802577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.47425184" y3="-2.06584988" z3="2.88730151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.09146939" y3="-0.20988671" z3="3.92334702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.13793401" y3="0.14259222" z3="3.86730414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.42583021" y3="0.66619233" z3="3.84177937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.89524335" y3="-0.88222508" z3="5.25185626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34383357" y3="-1.5087126" z3="7.15496119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.31351825" y3="-2.50578116" z3="6.67758283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.0225535" y3="-1.62836561" z3="8.02002692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94313603" y3="-1.13032615" z3="7.63406601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.96735961" y3="-0.10643393" z3="8.04877206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.2547146" y3="-1.09422808" z3="6.76764436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.39358794" y3="-2.10092633" z3="8.6780316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.44228883" y3="-3.12750014" z3="8.26973089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.05911733" y3="-2.09308693" z3="9.56287026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04297443" y3="-1.8119888" z3="9.12220624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.71236538" y3="-1.86559071" z3="8.24354254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36876385" y3="-2.61812583" z3="9.80294908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.2291474" y3="-0.46614813" z3="9.82061444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.55114729" y3="-0.37377619" z3="10.68727738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.26237156" y3="-0.34912286" z3="10.18935264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.02421555" y3="0.38063318" z3="9.14446596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.77157737" y3="-1.77341024" z3="5.59070996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.06520555" y3="-1.49012663" z3="6.62763134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.91333306" y3="-0.50589392" z3="6.16837027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.24267158" y3="0.301078" z3="5.84866295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.39478467" y3="1.20258784" z3="10.19341275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.06625126" y3="0.50903584" z3="9.66246128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00717559" y3="1.87685074" z3="10.81665938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.76251061" y3="0.5981962" z3="10.86772544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53521458" y3="2.00144156" z3="9.21714973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.17975766" y3="2.63460676" z3="8.57852254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88838514" y3="2.69808289" z3="9.78041605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.6261377" y3="1.14145419" z3="8.32156291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.05323547" y3="0.4406211" z3="8.95195454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.91206011" y3="1.79578549" z3="7.79387888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.43857204" y3="0.3630404" z3="7.30722809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.11191064" y3="-0.64933199" z3="7.68242417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.87687469" y3="1.0193332" z3="6.52005673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.7878,-1.51,.2399;-2.7382,-1.8546,.2507;-3.974,-1.0295,-.7357;-4.4334,-2.4039,.3041;-4.0636,-.5493,1.3937;-5.109,-.192,1.3372;-3.4259,.3486,1.2887;-3.8247,-1.1808,2.7643;-2.7815,-1.544,2.828;-4.4743,-2.0658,2.8873;-4.0915,-.2099,3.9233;-5.1379,.1426,3.8673;-3.4258,.6662,3.8418;-3.8952,-.8822,5.2519;-2.3438,-1.5087,7.155;-2.3135,-2.5058,6.6776;-3.0226,-1.6284,8.02;-.9431,-1.1303,7.6341;-.9674,-.1064,8.0488;-.2547,-1.0942,6.7676;-.3936,-2.1009,8.678;-.4423,-3.1275,8.2697;-1.0591,-2.0931,9.5629;1.043,-1.812,9.1222;1.7124,-1.8656,8.2435;1.3688,-2.6181,9.8029;1.2291,-.4661,9.8206;.5511,-.3738,10.6873;2.2624,-.3491,10.1894;1.0242,.3806,9.1445;-4.7716,-1.7734,5.5907;-5.0652,-1.4901,6.6276;-2.9133,-.5059,6.1684;-2.2427,.3011,5.8487;-5.3948,1.2026,10.1934;-6.0663,.509,9.6625;-6.0072,1.8769,10.8167;-4.7625,.5982,10.8677;-4.5352,2.0014,9.2171;-5.1798,2.6346,8.5785;-3.8884,2.6981,9.7804;-3.6261,1.1415,8.3216;-3.0532,.4406,8.952;-2.9121,1.7958,7.7939;-4.4386,.363,7.3072;-5.1119,-.6493,7.6824;-4.8769,1.0193,6.5201;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263653393185</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">0.001075226327 0.000203542898 0.030137169734 0.008412617322</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="135">-0.114594713 -0.000137143 0.000109738 0.000166284 0.000232075 0.000282576 0.000379951 0.001022384 0.001109398 0.001233553 0.001254207 0.001605666 0.002216487 0.002599374 0.003009907 0.003349885 0.004828787 0.005318811 0.006575400 0.006998578 0.008522454 0.011014160 0.012874736 0.013869618 0.016298249 0.018087069 0.019872723 0.024575132 0.027239212 0.027629638 0.029636887 0.033073435 0.033363447 0.034506264 0.034858550 0.039187483 0.042063399 0.042901503 0.045376277 0.046917636 0.048208905 0.051639382 0.052125792 0.052967410 0.053538476 0.056880577 0.060613727 0.061194875 0.063134692 0.064302040 0.068428037 0.072009924 0.072928880 0.073618325 0.075870912 0.078550219 0.079261438 0.079899315 0.081582827 0.085141835 0.090990186 0.096493525 0.099593923 0.102266151 0.109250646 0.109457059 0.112317109 0.112789534 0.113938906 0.127088562 0.131303847 0.133534723 0.136625822 0.139084494 0.143950913 0.147739051 0.150437698 0.156523760 0.159593472 0.160653870 0.163301057 0.172392580 0.175947707 0.179369048 0.194538712 0.203516452 0.208000758 0.219636369 0.227996878 0.233449209 0.249479302 0.274142640 0.277810388 0.306341280 0.337840210 0.377305532 0.397893134 0.424592562 0.482978807 0.514766291 0.539442805 0.579934669 0.605811478 0.620650042 0.628718050 0.703116031 0.740413850 0.750339639 0.758247808 0.767679801 0.774349017 0.783514986 0.784458474 0.788116109 0.795799582 0.797890603 0.801871400 0.827045159 0.832029939 0.834292347 0.839796969 0.847951894 0.856821118 0.879897186 0.888326244 0.892533341 0.901861965 0.908850017 0.921411994 0.926069099 0.932300099 0.936166354 1.068398986 1.093183317 1.276540738</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.81162915" y3="-1.50821634" z3="0.23535922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.76439667" y3="-1.85929401" z3="0.23919605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.00119023" y3="-1.02616572" z3="-0.73878753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.46230301" y3="-2.39793095" z3="0.30383874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.07365363" y3="-0.54642239" z3="1.39105324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.11699874" y3="-0.18302631" z3="1.34181903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.43143287" y3="0.3475798" z3="1.28173238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.82913449" y3="-1.17988559" z3="2.75975975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.78787925" y3="-1.54899708" z3="2.81637959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.48286132" y3="-2.06108113" z3="2.88706257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.08269241" y3="-0.20842724" z3="3.92079668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.12687496" y3="0.15109742" z3="3.87042822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.41197245" y3="0.6632615" z3="3.83637228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.88476978" y3="-0.88301683" z3="5.24804503">
                           <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="-3.01558595" y3="-1.63267203" z3="8.01437532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9361668" y3="-1.12966837" z3="7.6365036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.9637461" y3="-0.10610661" z3="8.05194484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24389438" y3="-1.09206974" z3="6.77301318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.39051116" y3="-2.10051532" z3="8.68279318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.43403292" y3="-3.12685029" z3="8.27297056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.06227026" y3="-2.09520234" z3="9.56335643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04242433" y3="-1.80959142" z3="9.13808852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.72057324" y3="-1.86638552" z3="8.26489378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36247024" y3="-2.613989" z3="9.82555236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.22084404" y3="-0.46040683" z3="9.833753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.52728956" y3="-0.360849" z3="10.6901271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.24920107" y3="-0.34623801" z3="10.21948981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.02992955" y3="0.38490581" z3="9.14838258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.7601705" y3="-1.77564999" z3="5.58550313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.05549801" y3="-1.49297814" z3="6.62225058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.90364186" y3="-0.50672671" z3="6.16560252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.2334876" y3="0.30121196" z3="5.84726645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.3953326" y3="1.19900455" z3="10.18676906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.06589645" y3="0.50650742" z3="9.65329144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.0089809" y3="1.87343395" z3="10.80860094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.76577209" y3="0.59347291" z3="10.86259511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53197139" y3="1.99776664" z3="9.21377269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.17396714" y3="2.63202484" z3="8.5736518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88626435" y3="2.69339877" z3="9.77958101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.6208863" y3="1.13774157" z3="8.32023234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.05001296" y3="0.43623863" z3="8.95172275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.90513635" y3="1.79204462" z3="7.79479093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.4311191" y3="0.36009279" z3="7.30357703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.1043748" y3="-0.65314574" z3="7.67690816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.86860524" y3="1.01691168" z3="6.51664547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.8116,-1.5082,.2354;-2.7644,-1.8593,.2392;-4.0012,-1.0262,-.7388;-4.4623,-2.3979,.3038;-4.0737,-.5464,1.3911;-5.117,-.183,1.3418;-3.4314,.3476,1.2817;-3.8291,-1.1799,2.7598;-2.7879,-1.549,2.8164;-4.4829,-2.0611,2.8871;-4.0827,-.2084,3.9208;-5.1269,.1511,3.8704;-3.412,.6633,3.8364;-3.8848,-.883,5.248;-2.3345,-1.5099,7.1517;-2.3006,-2.506,6.6726;-3.0156,-1.6327,8.0144;-.9362,-1.1297,7.6365;-.9637,-.1061,8.0519;-.2439,-1.0921,6.773;-.3905,-2.1005,8.6828;-.434,-3.1269,8.273;-1.0623,-2.0952,9.5634;1.0424,-1.8096,9.1381;1.7206,-1.8664,8.2649;1.3625,-2.614,9.8256;1.2208,-.4604,9.8338;.5273,-.3608,10.6901;2.2492,-.3462,10.2195;1.0299,.3849,9.1484;-4.7602,-1.7756,5.5855;-5.0555,-1.493,6.6223;-2.9036,-.5067,6.1656;-2.2335,.3012,5.8473;-5.3953,1.199,10.1868;-6.0659,.5065,9.6533;-6.009,1.8734,10.8086;-4.7658,.5935,10.8626;-4.532,1.9978,9.2138;-5.174,2.632,8.5737;-3.8863,2.6934,9.7796;-3.6209,1.1377,8.3202;-3.05,.4362,8.9517;-2.9051,1.792,7.7948;-4.4311,.3601,7.3036;-5.1044,-.6531,7.6769;-4.8686,1.0169,6.5166;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263657402960</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">0.000983043656 0.000223673694 0.032787677935 0.008423252451</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="135">-0.114594643 -0.000210759 0.000115128 0.000167492 0.000235113 0.000282459 0.000385001 0.001033908 0.001173401 0.001238155 0.001429460 0.001606978 0.002231742 0.002599413 0.003009959 0.003357681 0.004829143 0.005318788 0.006575980 0.006998537 0.008522356 0.011014246 0.012875787 0.013869607 0.016299643 0.018086931 0.019874358 0.024575375 0.027239252 0.027629643 0.029636860 0.033076733 0.033363387 0.034506404 0.034858539 0.039187480 0.042063412 0.042901698 0.045376259 0.046917877 0.048208896 0.051639103 0.052125570 0.052969164 0.053538438 0.056880168 0.060613700 0.061194692 0.063134930 0.064301626 0.068429971 0.072010811 0.072929712 0.073622496 0.075870810 0.078554496 0.079262368 0.079899035 0.081583026 0.085141815 0.090990122 0.096494471 0.099593974 0.102266519 0.109250339 0.109456890 0.112316989 0.112789535 0.113939015 0.127088579 0.131303885 0.133536947 0.136629317 0.139084475 0.143950552 0.147738969 0.150437582 0.156526969 0.159594294 0.160654253 0.163304231 0.172392722 0.175948129 0.179373148 0.194559943 0.203628448 0.208008682 0.219643102 0.227995221 0.233638123 0.249499367 0.274148711 0.277869068 0.306385330 0.337874471 0.377372771 0.397898212 0.424647972 0.482994599 0.514766273 0.539456814 0.579939590 0.605849705 0.620649974 0.628719291 0.703116555 0.740414730 0.750339616 0.758301255 0.767685259 0.774371758 0.783515118 0.784458496 0.788117813 0.795800353 0.797905736 0.801942035 0.827045933 0.832030723 0.834292407 0.839798643 0.847952443 0.856821519 0.879950210 0.888328378 0.892538763 0.901873884 0.908849981 0.921412136 0.926083167 0.932299907 0.936166678 1.068399422 1.093186891 1.276540464</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.83609576" y3="-1.50686581" z3="0.22923969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.79204186" y3="-1.86838665" z3="0.22522573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.02793146" y3="-1.02205685" z3="-0.74309834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.49509069" y3="-2.39037877" z3="0.30134376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.08054967" y3="-0.54323598" z3="1.38786843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.12067495" y3="-0.16878298" z3="1.34586061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.42969342" y3="0.34439091" z3="1.27548229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.83374187" y3="-1.18064286" z3="2.75422941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.79569223" y3="-1.56083417" z3="2.8037601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.49600712" y3="-2.05526876" z3="2.88474723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.06997981" y3="-0.20719067" z3="3.9178075">
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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="-3.39046807" y3="0.65775185" z3="3.83084595">
                           <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="-3.01228266" y3="-1.6361138" z3="8.01161674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93200899" y3="-1.12973767" z3="7.64202469">
                           <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="-0.23625083" y3="-1.0929321" z3="6.78124904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.38907758" y3="-2.09810369" z3="8.69212381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.43026286" y3="-3.12539498" z3="8.2842738">
                           <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="1.04197934" y3="-1.80401798" z3="9.14964373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.7198785" y3="-1.85598961" z3="8.27717396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36405726" y3="-2.60889504" z3="9.83420778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.21668058" y3="-0.45663404" z3="9.84879484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.53204761" y3="-0.36695269" z3="10.71018761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.24604495" y3="-0.33506797" z3="10.22515519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.01342025" y3="0.38941816" z3="9.17113137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.74918498" y3="-1.77743135" z3="5.57871717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.04781978" y3="-1.49462918" z3="6.61501102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.89448745" y3="-0.50853933" z3="6.16398564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.22354001" y3="0.29959892" z3="5.84785204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.39696597" y3="1.19495007" z3="10.17976805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.06660747" y3="0.5034657" z3="9.6438209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.01178466" y3="1.86924325" z3="10.80058595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.76969633" y3="0.5882891" z3="10.85670445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53036342" y3="1.99399636" z3="9.20990818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.17010693" y3="2.62914688" z3="8.56843824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88586148" y3="2.68876347" z3="9.77814002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.61717524" y3="1.13412501" z3="8.31840759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.04859669" y3="0.4318962" z3="8.95114341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.89950561" y3="1.78839972" z3="7.79555074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.424743" y3="0.35756979" z3="7.2988254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.09944271" y3="-0.65570556" z3="7.66949572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.85993924" y3="1.0151527" z3="6.51109649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.8361,-1.5069,.2292;-2.792,-1.8684,.2252;-4.0279,-1.0221,-.7431;-4.4951,-2.3904,.3013;-4.0805,-.5432,1.3879;-5.1207,-.1688,1.3459;-3.4297,.3444,1.2755;-3.8337,-1.1806,2.7542;-2.7957,-1.5608,2.8038;-4.496,-2.0553,2.8847;-4.07,-.2072,3.9178;-5.1109,.164,3.8733;-3.3905,.6578,3.8308;-3.8732,-.8844,5.2439;-2.3278,-1.5119,7.1517;-2.2905,-2.5076,6.6719;-3.0123,-1.6361,8.0116;-.932,-1.1297,7.642;-.9623,-.1054,8.0555;-.2363,-1.0929,6.7812;-.3891,-2.0981,8.6921;-.4303,-3.1254,8.2843;-1.0631,-2.0918,9.5707;1.042,-1.804,9.1496;1.7199,-1.856,8.2772;1.3641,-2.6089,9.8342;1.2167,-.4566,9.8488;.532,-.367,10.7102;2.246,-.3351,10.2252;1.0134,.3894,9.1711;-4.7492,-1.7774,5.5787;-5.0478,-1.4946,6.615;-2.8945,-.5085,6.164;-2.2235,.2996,5.8479;-5.397,1.195,10.1798;-6.0666,.5035,9.6438;-6.0118,1.8692,10.8006;-4.7697,.5883,10.8567;-4.5304,1.994,9.2099;-5.1701,2.6291,8.5684;-3.8859,2.6888,9.7781;-3.6172,1.1341,8.3184;-3.0486,.4319,8.9511;-2.8995,1.7884,7.7956;-4.4247,.3576,7.2988;-5.0994,-.6557,7.6695;-4.8599,1.0152,6.5111;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263660515530</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">0.000930264959 0.000240958189 0.034992782635 0.008418011121</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="135">-0.114594570 -0.000171497 0.000126634 0.000169326 0.000237394 0.000287041 0.000385104 0.001034790 0.001180516 0.001240261 0.001584703 0.001610999 0.002269619 0.002599447 0.003009954 0.003384385 0.004829288 0.005319110 0.006576072 0.006998497 0.008522309 0.011014810 0.012876813 0.013869571 0.016300457 0.018086868 0.019876737 0.024575301 0.027239266 0.027629708 0.029636890 0.033082487 0.033363357 0.034506521 0.034858528 0.039187577 0.042063612 0.042902506 0.045376442 0.046918313 0.048208890 0.051641452 0.052125389 0.052973593 0.053538414 0.056879785 0.060614114 0.061195408 0.063141444 0.064305667 0.068430106 0.072011434 0.072930635 0.073623491 0.075871486 0.078554980 0.079264690 0.079899707 0.081583066 0.085141793 0.090990080 0.096496083 0.099593991 0.102268343 0.109250048 0.109459268 0.112318086 0.112789532 0.113939011 0.127088623 0.131303795 0.133542473 0.136636760 0.139084463 0.143953395 0.147741660 0.150438834 0.156531473 0.159594674 0.160654648 0.163304430 0.172393834 0.175949164 0.179382999 0.194587467 0.203722588 0.208017072 0.219645949 0.228004935 0.233807639 0.249499264 0.274150202 0.277945947 0.306398560 0.337901388 0.377472741 0.397905097 0.424727564 0.483023438 0.514766436 0.539463854 0.579950682 0.605918319 0.620650802 0.628722207 0.703121999 0.740415037 0.750341273 0.758398747 0.767696809 0.774383690 0.783515258 0.784467710 0.788119519 0.795802044 0.797920419 0.802028063 0.827050099 0.832032029 0.834292639 0.839801007 0.847958517 0.856821658 0.879977361 0.888342953 0.892564823 0.901873528 0.908849951 0.921413141 0.926092900 0.932304409 0.936168634 1.068399825 1.093188820 1.276540749</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.86099525" y3="-1.50520006" z3="0.22484077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81938862" y3="-1.87242508" z3="0.21290368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.05740654" y3="-1.01891969" z3="-0.74595076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.52432996" y3="-2.38473064" z3="0.30187401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.09126058" y3="-0.54122452" z3="1.38549233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.12957925" y3="-0.16203167" z3="1.35178403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.43724393" y3="0.34297618" z3="1.26762526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.83674391" y3="-1.18007473" z3="2.75005757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.80030147" y3="-1.56388792" z3="2.79195438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.50105668" y3="-2.05181192" z3="2.88553665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.06099863" y3="-0.20711747" z3="3.9153953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.09953797" y3="0.16968439" z3="3.87599932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.37763682" y3="0.65392362" z3="3.82557455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.86264222" y3="-0.88607482" z3="5.24055711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.31888224" y3="-1.5126449" z3="7.15006214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.27836173" y3="-2.50786421" z3="6.66966262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.00540837" y3="-1.63890113" z3="8.0078925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92521249" y3="-1.1284944" z3="7.64506204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.95851493" y3="-0.10539557" z3="8.06082466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22707986" y3="-1.08826951" z3="6.78667867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.38401838" y3="-2.09807403" z3="8.694349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.41934418" y3="-3.1238439" z3="8.28262616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.06307793" y3="-2.09738596" z3="9.56911188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04358607" y3="-1.80053616" z3="9.16224907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.72838609" y3="-1.84760817" z3="8.29420937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36356722" y3="-2.60652972" z3="9.84693568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.20844846" y3="-0.45486276" z3="9.8673259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.50908572" y3="-0.36592431" z3="10.71981742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.23366868" y3="-0.33523834" z3="10.26014797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.01550458" y3="0.39295872" z3="9.18644445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.73789722" y3="-1.78023146" z3="5.57431914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.03852739" y3="-1.49718689" z3="6.61015475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.88494353" y3="-0.50977089" z3="6.16172521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.21435519" y3="0.29905758" z3="5.84664089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.39834928" y3="1.19348814" z3="10.17178044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.06706164" y3="0.50293704" z3="9.63348332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.01439558" y3="1.86814657" z3="10.79097585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.77383817" y3="0.58583353" z3="10.85037378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.52788174" y3="1.99207151" z3="9.20499475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.16499534" y3="2.6280135" z3="8.56167799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88459024" y3="2.68606782" z3="9.77552249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.61255696" y3="1.13174002" z3="8.31611736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.04608114" y3="0.42924988" z3="8.95043172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.8931963" y3="1.78569107" z3="7.79521392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.41773594" y3="0.3553009" z3="7.29463599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.0925478" y3="-0.6584534" z3="7.66387389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.85175543" y3="1.01291103" z3="6.50638659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.861,-1.5052,.2248;-2.8194,-1.8724,.2129;-4.0574,-1.0189,-.746;-4.5243,-2.3847,.3019;-4.0913,-.5412,1.3855;-5.1296,-.162,1.3518;-3.4372,.343,1.2676;-3.8367,-1.1801,2.7501;-2.8003,-1.5639,2.792;-4.5011,-2.0518,2.8855;-4.061,-.2071,3.9154;-5.0995,.1697,3.876;-3.3776,.6539,3.8256;-3.8626,-.8861,5.2406;-2.3189,-1.5126,7.1501;-2.2784,-2.5079,6.6697;-3.0054,-1.6389,8.0079;-.9252,-1.1285,7.6451;-.9585,-.1054,8.0608;-.2271,-1.0883,6.7867;-.384,-2.0981,8.6943;-.4193,-3.1238,8.2826;-1.0631,-2.0974,9.5691;1.0436,-1.8005,9.1622;1.7284,-1.8476,8.2942;1.3636,-2.6065,9.8469;1.2084,-.4549,9.8673;.5091,-.3659,10.7198;2.2337,-.3352,10.2601;1.0155,.393,9.1864;-4.7379,-1.7802,5.5743;-5.0385,-1.4972,6.6102;-2.8849,-.5098,6.1617;-2.2144,.2991,5.8466;-5.3983,1.1935,10.1718;-6.0671,.5029,9.6335;-6.0144,1.8681,10.791;-4.7738,.5858,10.8504;-4.5279,1.9921,9.205;-5.165,2.628,8.5617;-3.8846,2.6861,9.7755;-3.6126,1.1317,8.3161;-3.0461,.4292,8.9504;-2.8932,1.7857,7.7952;-4.4177,.3553,7.2946;-5.0925,-.6585,7.6639;-4.8518,1.0129,6.5064;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263664404580</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">0.000845386577 0.000184514221 0.035436525898 0.008435474607</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="135">-0.114594482 -0.000131427 0.000142463 0.000183619 0.000239382 0.000303308 0.000386054 0.001034748 0.001183747 0.001248141 0.001608261 0.001638565 0.002304282 0.002600748 0.003010060 0.003422670 0.004829304 0.005320706 0.006575918 0.006998955 0.008522305 0.011014935 0.012878612 0.013869557 0.016301541 0.018086087 0.019877281 0.024575574 0.027239148 0.027629711 0.029637105 0.033088285 0.033363266 0.034506729 0.034858550 0.039187863 0.042063906 0.042903509 0.045377021 0.046918283 0.048208884 0.051640389 0.052125219 0.052977751 0.053538532 0.056879532 0.060614560 0.061195890 0.063150711 0.064311530 0.068430289 0.072011564 0.072930566 0.073623387 0.075873489 0.078555064 0.079266896 0.079901135 0.081583080 0.085141825 0.090990054 0.096497360 0.099594089 0.102269930 0.109249686 0.109464476 0.112320139 0.112789755 0.113939277 0.127089035 0.131303731 0.133545529 0.136647808 0.139084511 0.143967368 0.147747967 0.150441523 0.156531209 0.159594556 0.160656910 0.163304349 0.172402598 0.175950009 0.179392581 0.194618623 0.203766255 0.208021945 0.219651867 0.228003667 0.233877151 0.249502831 0.274153093 0.277981264 0.306415383 0.337906627 0.377548321 0.397911098 0.424811782 0.483050936 0.514766666 0.539470418 0.579959524 0.605991135 0.620650723 0.628722549 0.703123419 0.740415148 0.750342092 0.758509266 0.767707361 0.774385609 0.783515366 0.784474682 0.788120871 0.795803238 0.797931974 0.802089487 0.827056416 0.832033628 0.834292639 0.839802989 0.847979136 0.856821813 0.879984256 0.888351251 0.892566137 0.901881403 0.908849929 0.921413120 0.926100153 0.932304679 0.936168287 1.068399936 1.093188908 1.276540975</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.88436642" y3="-1.50561618" z3="0.2208768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.8476526" y3="-1.8876477" z3="0.20367527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.07864266" y3="-1.01627312" z3="-0.74844146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.55976648" y3="-2.37636376" z3="0.30054091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.09539543" y3="-0.53795465" z3="1.38290714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.12855284" y3="-0.14293245" z3="1.35397644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.4284667" y3="0.33710857" z3="1.26318041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.84439585" y3="-1.1815482" z3="2.74525035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.81316509" y3="-1.58254635" z3="2.78145015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.52251711" y3="-2.04329088" z3="2.88333418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.04709179" y3="-0.20421758" z3="3.91238439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.08143492" y3="0.18823236" z3="3.87960583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.3515805" y3="0.64768755" z3="3.81895308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.85072261" y3="-0.88559215" z3="5.23655858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.31152205" y3="-1.51298558" z3="7.14945452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.26847195" y3="-2.50757395" z3="6.66803486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.00042938" y3="-1.64095496" z3="8.00517962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91978215" y3="-1.12765618" z3="7.6488511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.95556465" y3="-0.10402197" z3="8.06346284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21851985" y3="-1.08778922" z3="6.79272207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.38147206" y3="-2.09610738" z3="8.70126454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.41382453" y3="-3.12242091" z3="8.29026909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.06382291" y3="-2.09545611" z3="9.57353075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04376835" y3="-1.79669291" z3="9.17366469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.73120433" y3="-1.8437372" z3="8.30784146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36253439" y3="-2.60195714" z3="9.86014535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.20485056" y3="-0.45008363" z3="9.87797787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.50823485" y3="-0.3639456" z3="10.73109894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.22926695" y3="-0.32690039" z3="10.26811503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.00796172" y3="0.39722323" z3="9.19871953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.72631385" y3="-1.78060904" z3="5.56711618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.03010009" y3="-1.49868669" z3="6.60257689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.87584357" y3="-0.50957093" z3="6.16067852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.20499491" y3="0.3000975" z3="5.8482415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.40182993" y3="1.18768198" z3="10.16609338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.0685217" y3="0.4972133" z3="9.62517393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02015088" y3="1.86141127" z3="10.7840561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.77901449" y3="0.5798317" z3="10.84602593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.52895856" y3="1.98768927" z3="9.20266376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.16452508" y3="2.62386158" z3="8.55809295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88779636" y3="2.68152689" z3="9.77579219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.61048675" y3="1.12878324" z3="8.31562405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.04551435" y3="0.42595136" z3="8.95088627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.88995975" y3="1.78370954" z3="7.79754697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.41216878" y3="0.3530161" z3="7.29090009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.08734991" y3="-0.66174476" z3="7.6570267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.84461569" y3="1.01118944" z3="6.50227207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.8844,-1.5056,.2209;-2.8477,-1.8876,.2037;-4.0786,-1.0163,-.7484;-4.5598,-2.3764,.3005;-4.0954,-.538,1.3829;-5.1286,-.1429,1.354;-3.4285,.3371,1.2632;-3.8444,-1.1815,2.7453;-2.8132,-1.5825,2.7815;-4.5225,-2.0433,2.8833;-4.0471,-.2042,3.9124;-5.0814,.1882,3.8796;-3.3516,.6477,3.819;-3.8507,-.8856,5.2366;-2.3115,-1.513,7.1495;-2.2685,-2.5076,6.668;-3.0004,-1.641,8.0052;-.9198,-1.1277,7.6489;-.9556,-.104,8.0635;-.2185,-1.0878,6.7927;-.3815,-2.0961,8.7013;-.4138,-3.1224,8.2903;-1.0638,-2.0955,9.5735;1.0438,-1.7967,9.1737;1.7312,-1.8437,8.3078;1.3625,-2.602,9.8601;1.2049,-.4501,9.878;.5082,-.3639,10.7311;2.2293,-.3269,10.2681;1.008,.3972,9.1987;-4.7263,-1.7806,5.5671;-5.0301,-1.4987,6.6026;-2.8758,-.5096,6.1607;-2.205,.3001,5.8482;-5.4018,1.1877,10.1661;-6.0685,.4972,9.6252;-6.0202,1.8614,10.7841;-4.779,.5798,10.846;-4.529,1.9877,9.2027;-5.1645,2.6239,8.5581;-3.8878,2.6815,9.7758;-3.6105,1.1288,8.3156;-3.0455,.426,8.9509;-2.89,1.7837,7.7975;-4.4122,.353,7.2909;-5.0873,-.6617,7.657;-4.8446,1.0112,6.5023;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263663999817</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">0.000966510715 0.000252368112 0.035581485807 0.008416198405</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="135">-0.114594307 -0.000248513 0.000145009 0.000224810 0.000244876 0.000352009 0.000444269 0.001036653 0.001190951 0.001323732 0.001612192 0.001652257 0.002320877 0.002609658 0.003010456 0.003452889 0.004829584 0.005324741 0.006575854 0.007001089 0.008522452 0.011014983 0.012880364 0.013870581 0.016301592 0.018085454 0.019877776 0.024576305 0.027239366 0.027629662 0.029637575 0.033091207 0.033363154 0.034506832 0.034858773 0.039187881 0.042064667 0.042906491 0.045379339 0.046918467 0.048208950 0.051640997 0.052124957 0.052978346 0.053538772 0.056880173 0.060615869 0.061204630 0.063189464 0.064334521 0.068430289 0.072011807 0.072930803 0.073623986 0.075874230 0.078557567 0.079275112 0.079903736 0.081583027 0.085141775 0.090990183 0.096497845 0.099594015 0.102270353 0.109251105 0.109468232 0.112328892 0.112789733 0.113939521 0.127089758 0.131307000 0.133548312 0.136651864 0.139084460 0.143972516 0.147754279 0.150443290 0.156531231 0.159596144 0.160668529 0.163303866 0.172406635 0.175950658 0.179405274 0.194651462 0.203763980 0.208022151 0.219756256 0.228077840 0.233951414 0.249511422 0.274152904 0.278010494 0.306420101 0.337913908 0.377574203 0.397912516 0.424838432 0.483066106 0.514767521 0.539471976 0.579976508 0.606018591 0.620654762 0.628727306 0.703138415 0.740415172 0.750349243 0.758531966 0.767710774 0.774385643 0.783515911 0.784523254 0.788120860 0.795803269 0.797934245 0.802098895 0.827070746 0.832034215 0.834292813 0.839803739 0.847987072 0.856821964 0.879984930 0.888418320 0.892610922 0.901936262 0.908849891 0.921413943 0.926101977 0.932310224 0.936167837 1.068405585 1.093189490 1.276545258</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.90983438" y3="-1.50097815" z3="0.21526508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.87418374" y3="-1.883427" z3="0.18692072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.11422415" y3="-1.01115966" z3="-0.75249127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.58471644" y3="-2.37025876" z3="0.30228405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.10813474" y3="-0.53532979" z3="1.38021341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.14136539" y3="-0.14205295" z3="1.36280761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.44417108" y3="0.33941685" z3="1.25219436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.84160804" y3="-1.17835888" z3="2.7410327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.80959542" y3="-1.57259596" z3="2.76877424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.51253673" y3="-2.04248737" z3="2.88515939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.04057439" y3="-0.20596179" z3="3.90969484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.07359212" y3="0.18421227" z3="3.88016664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.34814165" y3="0.64620034" z3="3.81469489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.84081562" y3="-0.88887341" z3="5.23285738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.30324794" y3="-1.51513469" z3="7.14750053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.25632934" y3="-2.50934276" z3="6.66553135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.99551041" y3="-1.64487804" z3="8.0003455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91414108" y3="-1.12793841" z3="7.653386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.9524448" y3="-0.10383002" z3="8.06648973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.20863863" y3="-1.08889679" z3="6.80065241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.38040557" y3="-2.09456098" z3="8.70994602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.41052828" y3="-3.12152054" z3="8.30048623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.0668576" y3="-2.09276825" z3="9.5790499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04255225" y3="-1.793839" z3="9.18879968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.73356151" y3="-1.8388605" z3="8.32595012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.35940471" y3="-2.59933885" z3="9.87536603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.19909224" y3="-0.44812132" z3="9.89547559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.49813416" y3="-0.36400222" z3="10.74562788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.22186784" y3="-0.32369883" z3="10.29070636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.00392887" y3="0.39955948" z3="9.21624563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.71521185" y3="-1.78504225" z3="5.56336129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.02080454" y3="-1.5017987" z3="6.59835743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.86621978" y3="-0.5122422" z3="6.15727635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.19549046" y3="0.2976719" z3="5.84535048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.40187901" y3="1.18617987" z3="10.15663786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.06804376" y3="0.49721818" z3="9.61313299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02102244" y3="1.86054795" z3="10.77303486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.78230214" y3="0.576686" z3="10.83814372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.5245197" y3="1.98539599" z3="9.19657212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.15696502" y3="2.62295485" z3="8.55020413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88414218" y3="2.67788407" z3="9.77220783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.60441281" y3="1.1256067" z3="8.31210758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.04192709" y3="0.42218845" z3="8.94895316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.88183561" y3="1.77981356" z3="7.79599107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.40430461" y3="0.35037867" z3="7.28562644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.08022536" y3="-0.66410468" z3="7.65086721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.8351217" y3="1.00882493" z3="6.49639429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.9098,-1.501,.2153;-2.8742,-1.8834,.1869;-4.1142,-1.0112,-.7525;-4.5847,-2.3703,.3023;-4.1081,-.5353,1.3802;-5.1414,-.1421,1.3628;-3.4442,.3394,1.2522;-3.8416,-1.1784,2.741;-2.8096,-1.5726,2.7688;-4.5125,-2.0425,2.8852;-4.0406,-.206,3.9097;-5.0736,.1842,3.8802;-3.3481,.6462,3.8147;-3.8408,-.8889,5.2329;-2.3032,-1.5151,7.1475;-2.2563,-2.5093,6.6655;-2.9955,-1.6449,8.0003;-.9141,-1.1279,7.6534;-.9524,-.1038,8.0665;-.2086,-1.0889,6.8007;-.3804,-2.0946,8.7099;-.4105,-3.1215,8.3005;-1.0669,-2.0928,9.579;1.0426,-1.7938,9.1888;1.7336,-1.8389,8.326;1.3594,-2.5993,9.8754;1.1991,-.4481,9.8955;.4981,-.364,10.7456;2.2219,-.3237,10.2907;1.0039,.3996,9.2162;-4.7152,-1.785,5.5634;-5.0208,-1.5018,6.5984;-2.8662,-.5122,6.1573;-2.1955,.2977,5.8454;-5.4019,1.1862,10.1566;-6.068,.4972,9.6131;-6.021,1.8605,10.773;-4.7823,.5767,10.8381;-4.5245,1.9854,9.1966;-5.157,2.623,8.5502;-3.8841,2.6779,9.7722;-3.6044,1.1256,8.3121;-3.0419,.4222,8.949;-2.8818,1.7798,7.796;-4.4043,.3504,7.2856;-5.0802,-.6641,7.6509;-4.8351,1.0088,6.4964;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263660589064</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">0.001218044310 0.000303617516 0.030416309395 0.008420842887</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="135">-0.114594289 -0.000459600 0.000145157 0.000226127 0.000257237 0.000354650 0.000524973 0.001044132 0.001195767 0.001586578 0.001649382 0.001721263 0.002318714 0.002652196 0.003011638 0.003449682 0.004835203 0.005331938 0.006575465 0.007004832 0.008523510 0.011021861 0.012885916 0.013877496 0.016301588 0.018084765 0.019878187 0.024576741 0.027242202 0.027629830 0.029638022 0.033091638 0.033363059 0.034506916 0.034859937 0.039188372 0.042066332 0.042914866 0.045387844 0.046919701 0.048209160 0.051639212 0.052125146 0.052978060 0.053539196 0.056879371 0.060620606 0.061226925 0.063291219 0.064384555 0.068431703 0.072016531 0.072935143 0.073623963 0.075874344 0.078560252 0.079303828 0.079904785 0.081582952 0.085142052 0.090991554 0.096497795 0.099594052 0.102270488 0.109258704 0.109469044 0.112342243 0.112789855 0.113939494 0.127091240 0.131323322 0.133548228 0.136653127 0.139084976 0.143973830 0.147758121 0.150443347 0.156530917 0.159607359 0.160698538 0.163303401 0.172407645 0.175951815 0.179434686 0.194703268 0.203819786 0.208022198 0.220031398 0.228204513 0.234069789 0.249523500 0.274154680 0.278035915 0.306453000 0.338050766 0.377573614 0.397912574 0.424844683 0.483066675 0.514768720 0.539494840 0.580019939 0.606020345 0.620668981 0.628740340 0.703178585 0.740415699 0.750355790 0.758532542 0.767711046 0.774385786 0.783516549 0.784665627 0.788121310 0.795803705 0.797934378 0.802098886 0.827124525 0.832036636 0.834293035 0.839804047 0.847987586 0.856822423 0.879992696 0.888581660 0.892687361 0.902005644 0.908849854 0.921417232 0.926104413 0.932315542 0.936169778 1.068418625 1.093191588 1.276553869</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.93036897" y3="-1.49932654" z3="0.21220669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.89732759" y3="-1.88828081" z3="0.1786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.13577052" y3="-1.00698031" z3="-0.75340725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.61002678" y3="-2.36503978" z3="0.30130644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.11680737" y3="-0.53302201" z3="1.37843492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.14646384" y3="-0.12945347" z3="1.36497297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.44478007" y3="0.33643043" z3="1.25049965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.8521253" y3="-1.1818798" z3="2.73575712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.82448407" y3="-1.59506985" z3="2.75493513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.53824198" y3="-2.03609538" z3="2.88277026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.02577943" y3="-0.20385339" z3="3.90791903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.0548551" y3="0.2060584" z3="3.88724989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.31772534" y3="0.63774316" z3="3.8095297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.82853268" y3="-0.88994326" z3="5.2297476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29581231" y3="-1.51601128" z3="7.14842124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.24690895" y3="-2.50997757" z3="6.66625633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.98944195" y3="-1.64687182" z3="7.99974852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.90844994" y3="-1.12715401" z3="7.65688161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.94908198" y3="-0.10384363" z3="8.07140579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.20187927" y3="-1.08537328" z3="6.80564455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.3753997" y3="-2.09431119" z3="8.71237747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.40043483" y3="-3.12014123" z3="8.29989765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.06534296" y3="-2.09737595" z3="9.57850764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04439468" y3="-1.78951688" z3="9.19852109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.7402211" y3="-1.831026" z3="8.33911962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36029135" y3="-2.5950373" z3="9.88560349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.19267821" y3="-0.44426364" z3="9.90838045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.48173994" y3="-0.36089115" z3="10.75148393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.21169059" y3="-0.32010444" z3="10.31519286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.00459049" y3="0.40403936" z3="9.22705229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.70360585" y3="-1.78674427" z3="5.55687141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.01284181" y3="-1.50423967" z3="6.5913156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.85731689" y3="-0.51328106" z3="6.15735468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.18641323" y3="0.29745825" z3="5.84791036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.40428321" y3="1.18341414" z3="10.15068388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.06934241" y3="0.4945925" z3="9.60572724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02467479" y3="1.85775621" z3="10.76586355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.78621678" y3="0.57383383" z3="10.83336722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.52486117" y3="1.98263141" z3="9.19267692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.15581445" y3="2.62001234" z3="8.54479343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88600928" y3="2.67525974" z3="9.76975877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.60243888" y3="1.12292205" z3="8.31061011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.04137924" y3="0.41971186" z3="8.94888921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.87875298" y3="1.77729261" z3="7.79630141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.39912503" y3="0.34741976" z3="7.28189269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.07541746" y3="-0.66791572" z3="7.64458721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.828556" y3="1.00578594" z3="6.49173149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.9304,-1.4993,.2122;-2.8973,-1.8883,.1786;-4.1358,-1.007,-.7534;-4.61,-2.365,.3013;-4.1168,-.533,1.3784;-5.1465,-.1295,1.365;-3.4448,.3364,1.2505;-3.8521,-1.1819,2.7358;-2.8245,-1.5951,2.7549;-4.5382,-2.0361,2.8828;-4.0258,-.2039,3.9079;-5.0549,.2061,3.8872;-3.3177,.6377,3.8095;-3.8285,-.8899,5.2297;-2.2958,-1.516,7.1484;-2.2469,-2.51,6.6663;-2.9894,-1.6469,7.9997;-.9084,-1.1272,7.6569;-.9491,-.1038,8.0714;-.2019,-1.0854,6.8056;-.3754,-2.0943,8.7124;-.4004,-3.1201,8.2999;-1.0653,-2.0974,9.5785;1.0444,-1.7895,9.1985;1.7402,-1.831,8.3391;1.3603,-2.595,9.8856;1.1927,-.4443,9.9084;.4817,-.3609,10.7515;2.2117,-.3201,10.3152;1.0046,.404,9.2271;-4.7036,-1.7867,5.5569;-5.0128,-1.5042,6.5913;-2.8573,-.5133,6.1574;-2.1864,.2975,5.8479;-5.4043,1.1834,10.1507;-6.0693,.4946,9.6057;-6.0247,1.8578,10.7659;-4.7862,.5738,10.8334;-4.5249,1.9826,9.1927;-5.1558,2.62,8.5448;-3.886,2.6753,9.7698;-3.6024,1.1229,8.3106;-3.0414,.4197,8.9489;-2.8788,1.7773,7.7963;-4.3991,.3474,7.2819;-5.0754,-.6679,7.6446;-4.8286,1.0058,6.4917;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263657437600</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">0.001639902807 0.000379678836 0.046931278291 0.008426023290</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="135">-0.114594101 -0.000652653 0.000145137 0.000226179 0.000257368 0.000356896 0.000554185 0.001044408 0.001196260 0.001602825 0.001649705 0.002156346 0.002321957 0.002759758 0.003032005 0.003487534 0.004856082 0.005339596 0.006577129 0.007003584 0.008523330 0.011045568 0.012892843 0.013896700 0.016301747 0.018086223 0.019881821 0.024578338 0.027252256 0.027630507 0.029638078 0.033091660 0.033362921 0.034506890 0.034862517 0.039190773 0.042070371 0.042929502 0.045402657 0.046919923 0.048209323 0.051639968 0.052124823 0.052978435 0.053539293 0.056878771 0.060628964 0.061243026 0.063390273 0.064430161 0.068432925 0.072055622 0.072967205 0.073624033 0.075874779 0.078560457 0.079328174 0.079904909 0.081582904 0.085142641 0.090993694 0.096498040 0.099594219 0.102273884 0.109266850 0.109468921 0.112341845 0.112789894 0.113939570 0.127092703 0.131344476 0.133550684 0.136654258 0.139087933 0.144010615 0.147759414 0.150443900 0.156539206 0.159632906 0.160787169 0.163304533 0.172453009 0.175957931 0.179537524 0.194740094 0.203978979 0.208022137 0.220373022 0.228271976 0.234140975 0.249525123 0.274158545 0.278059667 0.306511338 0.338428153 0.377596868 0.397917244 0.424847240 0.483095206 0.514769304 0.539561854 0.580092589 0.606031262 0.620709525 0.628768272 0.703245548 0.740416962 0.750359425 0.758568176 0.767711640 0.774385799 0.783519150 0.784912323 0.788123083 0.795803969 0.797936766 0.802111442 0.827306116 0.832047693 0.834293017 0.839810005 0.848020564 0.856822481 0.879999020 0.888682344 0.892708119 0.902014046 0.908849981 0.921422173 0.926105021 0.932334022 0.936179872 1.068443371 1.093191594 1.276560714</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.9573699" y3="-1.49954647" z3="0.20834138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.9313971" y3="-1.91217254" z3="0.16584832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.16052496" y3="-1.00200707" z3="-0.75504965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.65695806" y3="-2.35131337" z3="0.30095437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.114209" y3="-0.52777667" z3="1.37814291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.13830572" y3="-0.105533" z3="1.37422275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.42697804" y3="0.33029246" z3="1.24431438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.84881957" y3="-1.17959705" z3="2.73412605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.82495793" y3="-1.59418615" z3="2.75319825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.53555886" y3="-2.03110925" z3="2.88195995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.01998464" y3="-0.2052882" z3="3.90480996">
                           <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="-3.31533393" y3="0.63590933" z3="3.8042095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.82096629" y3="-0.89126459" z3="5.22654773">
                           <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="-2.98449602" y3="-1.64986997" z3="7.99500047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.90319721" y3="-1.12626712" z3="7.65943038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.37243734" y3="-2.09346053" z3="8.71679928">
                           <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="1.04434981" y3="-1.7859071" z3="9.20975427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.74424558" y3="-1.82554938" z3="8.35352958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.35888513" y3="-2.59117647" z3="9.89804415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18670033" y3="-0.44071872" z3="9.92080976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.47585702" y3="-0.361042" z3="10.76282283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.20406622" y3="-0.31313152" z3="10.32791781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.99619598" y3="0.40761088" z3="9.24113497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.69485118" y3="-1.78927554" z3="5.55339945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.0047037" y3="-1.50719614" z3="6.58752269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84988415" y3="-0.51412801" z3="6.1545121">
                           <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">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02875939" y3="1.85451245" z3="10.75760481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.79030977" y3="0.57076778" z3="10.82890559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.52404147" y3="1.97976575" z3="9.18899992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.15318341" y3="2.61724628" z3="8.53940075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88692553" y3="2.67234259" z3="9.76812098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.59906617" y3="1.12035345" z3="8.30920734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.03967281" y3="0.41694855" z3="8.94875114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.87412814" y3="1.77493429" z3="7.79691025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.39347082" y3="0.34497575" z3="7.27870111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.06924658" y3="-0.67103127" z3="7.64026883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.82227106" y3="1.00346644" z3="6.48850108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.9574,-1.4995,.2083;-2.9314,-1.9122,.1658;-4.1605,-1.002,-.755;-4.657,-2.3513,.301;-4.1142,-.5278,1.3781;-5.1383,-.1055,1.3742;-3.427,.3303,1.2443;-3.8488,-1.1796,2.7341;-2.825,-1.5942,2.7532;-4.5356,-2.0311,2.882;-4.02,-.2053,3.9048;-5.0463,.2014,3.8839;-3.3153,.6359,3.8042;-3.821,-.8913,5.2265;-2.2885,-1.5168,7.1458;-2.2363,-2.5101,6.6626;-2.9845,-1.6499,7.995;-.9032,-1.1263,7.6594;-.9469,-.1032,8.0745;-.1931,-1.0831,6.8107;-.3724,-2.0935,8.7168;-.3926,-3.119,8.3031;-1.0665,-2.0993,9.5798;1.0443,-1.7859,9.2098;1.7442,-1.8255,8.3535;1.3589,-2.5912,9.898;1.1867,-.4407,9.9208;.4759,-.361,10.7628;2.2041,-.3131,10.3279;.9962,.4076,9.2411;-4.6949,-1.7893,5.5534;-5.0047,-1.5072,6.5875;-2.8499,-.5141,6.1545;-2.1795,.2973,5.8458;-5.4063,1.1803,10.1443;-6.0696,.4914,9.5972;-6.0288,1.8545,10.7576;-4.7903,.5708,10.8289;-4.524,1.9798,9.189;-5.1532,2.6172,8.5394;-3.8869,2.6723,9.7681;-3.5991,1.1204,8.3092;-3.0397,.4169,8.9488;-2.8741,1.7749,7.7969;-4.3935,.345,7.2787;-5.0692,-.671,7.6403;-4.8223,1.0035,6.4885;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263644426385</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">0.002483957169 0.000562329307 0.023538033249 0.008421020161</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="135">-0.114594011 -0.001238131 0.000145156 0.000227094 0.000258832 0.000357617 0.000894144 0.001052356 0.001201329 0.001602059 0.001656013 0.002311024 0.002526840 0.002850018 0.003255075 0.003763153 0.004890402 0.005359898 0.006581830 0.007020593 0.008523903 0.011098307 0.012902683 0.013942236 0.016302495 0.018086790 0.019892391 0.024586023 0.027273498 0.027635094 0.029638048 0.033091904 0.033362944 0.034507247 0.034865337 0.039192691 0.042077060 0.042944770 0.045416970 0.046919875 0.048209365 0.051687348 0.052126959 0.052977900 0.053539647 0.056877764 0.060634535 0.061241730 0.063395913 0.064423433 0.068438720 0.072220935 0.073125479 0.073624462 0.075881617 0.078562014 0.079323883 0.079912734 0.081582985 0.085144021 0.090995343 0.096497979 0.099594137 0.102280738 0.109265369 0.109469021 0.112378104 0.112792711 0.113940047 0.127096044 0.131350710 0.133586001 0.136684129 0.139101712 0.144055443 0.147762818 0.150446086 0.156548252 0.159668367 0.161025483 0.163316162 0.172547173 0.175985191 0.179932082 0.194795463 0.204142809 0.208032417 0.220449065 0.228412199 0.234130949 0.249675293 0.274190045 0.278068311 0.306513873 0.339164071 0.377648816 0.397926816 0.424977431 0.483271603 0.514769737 0.539602612 0.580195386 0.606042407 0.620734309 0.628786531 0.703277582 0.740418631 0.750516143 0.758573529 0.767714788 0.774386103 0.783539668 0.785168552 0.788123968 0.795803968 0.797937699 0.802114471 0.827692387 0.832104283 0.834309299 0.839829782 0.848076651 0.856822668 0.879999579 0.888680513 0.892994278 0.902053222 0.908849900 0.921422184 0.926104881 0.932335773 0.936205868 1.068457885 1.093191970 1.276562985</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.97680387" y3="-1.49532463" z3="0.20608553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.95435803" y3="-1.90454311" z3="0.1642289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.18066925" y3="-0.99880177" z3="-0.75765305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.67253119" y3="-2.34588857" z3="0.30240759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.13179307" y3="-0.5275303" z3="1.37281918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.15298555" y3="-0.10790823" z3="1.37140124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.44776073" y3="0.32944156" z3="1.23477812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.85996497" y3="-1.1802129" z3="2.72749317">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.83747822" y3="-1.60525448" z3="2.73442502">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-4.55383624" y3="-2.02577879" z3="2.88232824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.00857151" y3="-0.20287375" z3="3.90279005">
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97852196" y3="-1.65428846" z3="7.99050105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.89693499" y3="-1.12620494" z3="7.66353061">
                           <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="-0.18336698" y3="-1.08261698" z3="6.81779279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.36964058" y3="-2.09231526" z3="8.72377074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.38620901" y3="-3.11800803" z3="8.3103798">
                           <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="1.04415324" y3="-1.78224792" z3="9.22331946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.74760926" y3="-1.81881327" z3="8.37013931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.35755963" y3="-2.58775204" z3="9.91158326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.1800524" y3="-0.43790057" z3="9.93703409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.4665689" y3="-0.36243805" z3="10.77731946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.19593446" y3="-0.30696263" z3="10.34711065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.98793987" y3="0.4108547" z3="9.25838998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.68226001" y3="-1.79159239" z3="5.54744036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.99508641" y3="-1.50925856" z3="6.58139782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.8393159" y3="-0.51566835" z3="6.15233422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.16879286" y3="0.29625331" z3="5.84519502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.40741601" y3="1.17763511" z3="10.13586998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.06914858" y3="0.48934743" z3="9.58607788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03171525" y3="1.85213991" z3="10.7469254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.79447984" y3="0.56743679" z3="10.82271945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.52083542" y3="1.97673779" z3="9.18416769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.14698833" y3="2.61525584" z3="8.53262964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88500923" y3="2.6683272" z3="9.76592762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.5936601" y3="1.11688064" z3="8.30714825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.03676308" y3="0.41287698" z3="8.94824143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.86667603" y3="1.77111326" z3="7.79727869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.38546252" y3="0.34219782" z3="7.2740839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.06205694" y3="-0.67413409" z3="7.63356342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.81272133" y3="1.00120228" z3="6.48344979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.9768,-1.4953,.2061;-2.9544,-1.9045,.1642;-4.1807,-.9988,-.7577;-4.6725,-2.3459,.3024;-4.1318,-.5275,1.3728;-5.153,-.1079,1.3714;-3.4478,.3294,1.2348;-3.86,-1.1802,2.7275;-2.8375,-1.6053,2.7344;-4.5538,-2.0258,2.8823;-4.0086,-.2029,3.9028;-5.0325,.2202,3.8927;-3.2918,.6301,3.7987;-3.8086,-.8927,5.2226;-2.2795,-1.5187,7.1441;-2.2236,-2.5111,6.6595;-2.9785,-1.6543,7.9905;-.8969,-1.1262,7.6635;-.9437,-.103,8.0779;-.1834,-1.0826,6.8178;-.3696,-2.0923,8.7238;-.3862,-3.118,8.3104;-1.0678,-2.0989,9.5835;1.0442,-1.7822,9.2233;1.7476,-1.8188,8.3701;1.3576,-2.5878,9.9116;1.1801,-.4379,9.937;.4666,-.3624,10.7773;2.1959,-.307,10.3471;.9879,.4109,9.2584;-4.6823,-1.7916,5.5474;-4.9951,-1.5093,6.5814;-2.8393,-.5157,6.1523;-2.1688,.2963,5.8452;-5.4074,1.1776,10.1359;-6.0691,.4893,9.5861;-6.0317,1.8521,10.7469;-4.7945,.5674,10.8227;-4.5208,1.9767,9.1842;-5.147,2.6153,8.5326;-3.885,2.6683,9.7659;-3.5937,1.1169,8.3071;-3.0368,.4129,8.9482;-2.8667,1.7711,7.7973;-4.3855,.3422,7.2741;-5.0621,-.6741,7.6336;-4.8127,1.0012,6.4834;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263645154324</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">0.002400962443 0.000527494503 0.037146577436 0.008418544508</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="135">-0.114594304 -0.000973322 0.000145573 0.000228727 0.000260173 0.000357887 0.000956523 0.001079084 0.001233065 0.001608813 0.001661255 0.002322663 0.002651548 0.002841319 0.003402326 0.004136342 0.004893147 0.005400343 0.006580696 0.007065762 0.008529852 0.011134833 0.012912282 0.013988703 0.016302420 0.018085934 0.019901193 0.024604499 0.027294581 0.027660234 0.029638021 0.033091837 0.033363057 0.034507974 0.034865967 0.039192667 0.042083560 0.042951793 0.045422979 0.046920260 0.048209414 0.051832337 0.052136092 0.052977802 0.053539782 0.056877295 0.060635754 0.061241312 0.063396029 0.064431675 0.068471751 0.072381492 0.073389321 0.073625820 0.075885458 0.078563960 0.079347989 0.079911551 0.081582850 0.085144857 0.090995111 0.096500538 0.099594990 0.102288801 0.109271867 0.109469539 0.112445294 0.112801562 0.113941997 0.127111686 0.131363793 0.133634148 0.136771833 0.139126372 0.144075421 0.147769295 0.150447189 0.156547701 0.159691280 0.161277498 0.163323942 0.172578126 0.176014159 0.180454541 0.194870101 0.204197111 0.208071307 0.220466777 0.228812051 0.234145734 0.250032609 0.274231897 0.278076524 0.306613410 0.340014782 0.377660876 0.397933953 0.425470009 0.483458606 0.514770414 0.539611644 0.580316762 0.606048300 0.620756007 0.628799678 0.703286935 0.740418701 0.750774973 0.758582872 0.767714926 0.774387289 0.783551968 0.785496035 0.788124085 0.795804203 0.797942235 0.802120932 0.827918257 0.832171466 0.834405182 0.839851956 0.848108966 0.856824359 0.880001157 0.888710966 0.893717918 0.902140256 0.908849840 0.921422603 0.926104836 0.932335628 0.936206413 1.068474269 1.093191942 1.276564729</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="-4.0030762" y3="-1.49467478" z3="0.20053406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.98249316" y3="-1.91868395" z3="0.14095639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.21519069" y3="-0.99487518" z3="-0.76070434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.70967777" y3="-2.33764586" z3="0.30453137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.13178096" y3="-0.52352506" z3="1.37332606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.14977013" y3="-0.08667831" z3="1.3834413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.43525804" y3="0.32476636" z3="1.23123984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.8595256" y3="-1.18122127" z3="2.72520643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.8423764" y3="-1.61592227" z3="2.72908262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.56126775" y3="-2.01993239" z3="2.88170358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.9962314" y3="-0.2035651" z3="3.89961129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.01536289" y3="0.22581171" z3="3.89099692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.27476888" y3="0.62395762" z3="3.79296349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.79853916" y3="-0.89414346" z3="5.21920045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.2732293" y3="-1.51956333" z3="7.14451942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.21498863" y3="-2.51200993" z3="6.66021218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97365399" y3="-1.65600977" z3="7.98937602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.89242866" y3="-1.12542293" z3="7.66670956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.94108882" y3="-0.10235527" z3="8.08090556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.17750243" y3="-1.08083735" z3="6.82258384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.36621843" y3="-2.09075003" z3="8.72765673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.37900897" y3="-3.11621022" z3="8.31367391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.06698796" y3="-2.09966726" z3="9.58496025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04483356" y3="-1.77711695" z3="9.23258005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.75158167" y3="-1.80940804" z3="8.38197583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.35827711" y3="-2.58315886" z3="9.92003618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.17356506" y3="-0.43397843" z3="9.95007465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.45129004" y3="-0.36019912" z3="10.78441154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.18624287" y3="-0.30350347" z3="10.3704836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.98743752" y3="0.41598023" z3="9.27026338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.67271898" y3="-1.79347706" z3="5.54173783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.98818155" y3="-1.5116394" z3="6.57489991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.8316769" y3="-0.51697353" z3="6.15130816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.16086924" y3="0.29546194" z3="5.84614229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.40929912" y3="1.17425554" z3="10.12991339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.07020058" y3="0.48680243" z3="9.57816002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03450246" y3="1.84870172" z3="10.7400372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.79834324" y3="0.5631224" z3="10.81759449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.52012806" y3="1.97350513" z3="9.18094773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.14432317" y3="2.61272092" z3="8.52832913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88542563" y3="2.66439586" z3="9.76466701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.59119028" y3="1.11372802" z3="8.30582648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.03613896" y3="0.40930911" z3="8.94799803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.86278379" y3="1.76793631" z3="7.7980322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.38060058" y3="0.33972874" z3="7.2705343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05793068" y3="-0.67689499" z3="7.62758616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.80597243" y3="0.99919681" z3="6.47912537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.0031,-1.4947,.2005;-2.9825,-1.9187,.141;-4.2152,-.9949,-.7607;-4.7097,-2.3376,.3045;-4.1318,-.5235,1.3733;-5.1498,-.0867,1.3834;-3.4353,.3248,1.2312;-3.8595,-1.1812,2.7252;-2.8424,-1.6159,2.7291;-4.5613,-2.0199,2.8817;-3.9962,-.2036,3.8996;-5.0154,.2258,3.891;-3.2748,.624,3.793;-3.7985,-.8941,5.2192;-2.2732,-1.5196,7.1445;-2.215,-2.512,6.6602;-2.9737,-1.656,7.9894;-.8924,-1.1254,7.6667;-.9411,-.1024,8.0809;-.1775,-1.0808,6.8226;-.3662,-2.0908,8.7277;-.379,-3.1162,8.3137;-1.067,-2.0997,9.585;1.0448,-1.7771,9.2326;1.7516,-1.8094,8.382;1.3583,-2.5832,9.92;1.1736,-.434,9.9501;.4513,-.3602,10.7844;2.1862,-.3035,10.3705;.9874,.416,9.2703;-4.6727,-1.7935,5.5417;-4.9882,-1.5116,6.5749;-2.8317,-.517,6.1513;-2.1609,.2955,5.8461;-5.4093,1.1743,10.1299;-6.0702,.4868,9.5782;-6.0345,1.8487,10.74;-4.7983,.5631,10.8176;-4.5201,1.9735,9.1809;-5.1443,2.6127,8.5283;-3.8854,2.6644,9.7647;-3.5912,1.1137,8.3058;-3.0361,.4093,8.948;-2.8628,1.7679,7.798;-4.3806,.3397,7.2705;-5.0579,-.6769,7.6276;-4.806,.9992,6.4791;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263649472229</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">0.002315205921 0.000406411623 0.032768175556 0.008407812779</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="135">-0.114594656 -0.000593853 0.000147926 0.000230778 0.000261987 0.000357964 0.000954402 0.001085431 0.001246519 0.001613409 0.001662746 0.002343562 0.002682762 0.002888336 0.003481985 0.004322432 0.004894874 0.005449249 0.006583175 0.007092905 0.008538340 0.011152018 0.012926844 0.014018187 0.016304438 0.018092980 0.019901773 0.024620545 0.027301385 0.027715040 0.029638014 0.033092782 0.033363007 0.034508191 0.034865922 0.039192660 0.042084517 0.042951526 0.045423012 0.046920197 0.048209447 0.051998893 0.052186754 0.052977870 0.053539831 0.056875863 0.060635630 0.061241030 0.063411464 0.064454620 0.068505156 0.072433872 0.073508521 0.073627895 0.075885301 0.078563832 0.079382358 0.079923005 0.081583874 0.085158392 0.090998575 0.096504730 0.099597281 0.102295833 0.109285118 0.109469487 0.112468146 0.112806897 0.113945190 0.127141346 0.131388464 0.133655558 0.136853756 0.139144409 0.144074544 0.147771428 0.150447066 0.156590841 0.159696571 0.161317827 0.163323650 0.172581034 0.176017550 0.180545898 0.194895035 0.204195112 0.208088018 0.220478621 0.229152829 0.234190772 0.250340458 0.274266008 0.278078163 0.306815935 0.340330795 0.377660197 0.397934426 0.425922704 0.483492686 0.514771055 0.539631916 0.580333009 0.606104038 0.620756444 0.628799685 0.703290531 0.740418714 0.750910738 0.758610319 0.767720487 0.774387619 0.783552433 0.785577692 0.788124106 0.795804248 0.797962947 0.802138200 0.827925487 0.832176055 0.834562393 0.839855883 0.848109372 0.856824911 0.880003733 0.888774004 0.894484500 0.902223651 0.908849763 0.921422658 0.926106746 0.932349033 0.936237936 1.068474387 1.093192381 1.276564730</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="-4.02623469" y3="-1.49221484" z3="0.19904377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.0136701" y3="-1.92651565" z3="0.14487092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.22966815" y3="-0.98881237" z3="-0.76051667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.74244594" y3="-2.32704392" z3="0.30181516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.14382306" y3="-0.52040875" z3="1.36897806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.15645043" y3="-0.07823098" z3="1.38145942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.44195514" y3="0.32212527" z3="1.22304381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.86831996" y3="-1.18035702" z3="2.71918403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.85442719" y3="-1.62273066" z3="2.71504408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.5743005" y3="-2.01373306" z3="2.88067017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.98743982" y3="-0.20323414" z3="3.89619775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.00302936" y3="0.23670139" z3="3.89556973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.25900935" y3="0.61764102" z3="3.78561485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.78771401" y3="-0.89608053" z3="5.21477732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26409011" y3="-1.52122819" z3="7.14135166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.20193531" y3="-2.51285807" z3="6.65587621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.96759999" y3="-1.66020526" z3="7.98344666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88587977" y3="-1.12487071" z3="7.66990289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.93810841" y3="-0.10200102" z3="8.08425355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.16660254" y3="-1.07908704" z3="6.8290655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.36311123" y3="-2.08960082" z3="8.7334921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.37008492" y3="-3.11466077" z3="8.31810397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.0695735" y3="-2.10154983" z3="9.586549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04430465" y3="-1.7724729" z3="9.24745298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.75643873" y3="-1.80215329" z3="8.40078078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.35621457" y3="-2.57829007" z3="9.93638911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.16558184" y3="-0.42971194" z3="9.96702588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.44497819" y3="-0.36136979" z3="10.80130822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.17688629" y3="-0.29471863" z3="10.38600832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.97466013" y3="0.42051418" z3="9.29008776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.6612724" y3="-1.79623826" z3="5.5363963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.97820497" y3="-1.5143927" z3="6.56929526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.82171387" y3="-0.51870892" z3="6.14789891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.15101578" y3="0.29410629" z3="5.84356144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.40971836" y3="1.1707395" z3="10.12185665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.069909" y3="0.4847292" z3="9.56741142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03584771" y3="1.84530154" z3="10.73093204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.80155903" y3="0.55803785" z3="10.81067195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.51671676" y3="1.96996607" z3="9.17634553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.13828418" y3="2.6103002" z3="8.52226873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88325116" y3="2.65980014" z3="9.76270256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.58567454" y3="1.11018454" z3="8.30337369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.03286078" y3="0.40511307" z3="8.94676464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.85550888" y3="1.76433197" z3="7.79800772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.37258506" y3="0.3368411" z3="7.26567591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05014144" y3="-0.68032646" z3="7.62108541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.79681107" y3="0.99671049" z3="6.47425668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.0262,-1.4922,.199;-3.0137,-1.9265,.1449;-4.2297,-.9888,-.7605;-4.7424,-2.327,.3018;-4.1438,-.5204,1.369;-5.1565,-.0782,1.3815;-3.442,.3221,1.223;-3.8683,-1.1804,2.7192;-2.8544,-1.6227,2.715;-4.5743,-2.0137,2.8807;-3.9874,-.2032,3.8962;-5.003,.2367,3.8956;-3.259,.6176,3.7856;-3.7877,-.8961,5.2148;-2.2641,-1.5212,7.1414;-2.2019,-2.5129,6.6559;-2.9676,-1.6602,7.9834;-.8859,-1.1249,7.6699;-.9381,-.102,8.0843;-.1666,-1.0791,6.8291;-.3631,-2.0896,8.7335;-.3701,-3.1147,8.3181;-1.0696,-2.1015,9.5865;1.0443,-1.7725,9.2475;1.7564,-1.8022,8.4008;1.3562,-2.5783,9.9364;1.1656,-.4297,9.967;.445,-.3614,10.8013;2.1769,-.2947,10.386;.9747,.4205,9.2901;-4.6613,-1.7962,5.5364;-4.9782,-1.5144,6.5693;-2.8217,-.5187,6.1479;-2.151,.2941,5.8436;-5.4097,1.1707,10.1219;-6.0699,.4847,9.5674;-6.0358,1.8453,10.7309;-4.8016,.558,10.8107;-4.5167,1.97,9.1763;-5.1383,2.6103,8.5223;-3.8833,2.6598,9.7627;-3.5857,1.1102,8.3034;-3.0329,.4051,8.9468;-2.8555,1.7643,7.798;-4.3726,.3368,7.2657;-5.0501,-.6803,7.6211;-4.7968,.9967,6.4743;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263648708624</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">0.001517204350 0.000307783286 0.038504887284 0.008432214721</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="135">-0.114594648 -0.000400091 0.000152764 0.000233839 0.000262971 0.000358148 0.000966865 0.001086453 0.001254319 0.001619522 0.001662640 0.002360609 0.002684003 0.002967062 0.003527911 0.004390095 0.004915012 0.005499069 0.006594150 0.007108870 0.008551337 0.011156748 0.012940655 0.014032086 0.016308476 0.018103815 0.019901031 0.024630356 0.027302348 0.027764628 0.029638374 0.033093893 0.033362964 0.034508294 0.034866388 0.039192665 0.042084935 0.042951567 0.045422954 0.046921958 0.048209438 0.052058979 0.052295564 0.052984168 0.053539853 0.056875439 0.060636510 0.061243801 0.063418953 0.064462309 0.068529818 0.072460466 0.073541871 0.073630547 0.075892376 0.078564811 0.079398518 0.079952919 0.081585348 0.085176172 0.091000724 0.096506693 0.099598074 0.102297030 0.109292490 0.109469579 0.112468828 0.112808181 0.113947808 0.127168904 0.131428556 0.133658752 0.136899358 0.139154221 0.144074472 0.147772825 0.150447151 0.156653699 0.159698927 0.161323116 0.163335390 0.172618905 0.176017458 0.180547674 0.194901388 0.204204468 0.208091158 0.220475403 0.229180645 0.234191465 0.250408611 0.274275954 0.278079386 0.306896571 0.340463166 0.377663191 0.397934523 0.426242545 0.483492293 0.514771022 0.539661590 0.580338161 0.606188352 0.620761238 0.628800826 0.703289885 0.740419004 0.750955225 0.758629425 0.767729435 0.774387687 0.783553744 0.785620197 0.788124174 0.795804995 0.797988208 0.802153408 0.828034490 0.832177147 0.834734274 0.839856178 0.848111349 0.856825843 0.880004509 0.888946525 0.894838120 0.902251899 0.908849666 0.921426820 0.926113367 0.932353614 0.936290203 1.068474305 1.093193909 1.276564526</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="-4.05164863" y3="-1.48862042" z3="0.19323275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.0398574" y3="-1.92894162" z3="0.12006392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.26817304" y3="-0.98434847" z3="-0.76494045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.76980495" y3="-2.31936121" z3="0.30549361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.14870346" y3="-0.51847019" z3="1.3686781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.15812943" y3="-0.06449721" z3="1.39185542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.44020481" y3="0.31765517" z3="1.21855323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.87024916" y3="-1.18259601" z3="2.71629338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.86107804" y3="-1.63684399" z3="2.70485929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.58576429" y3="-2.0080083" z3="2.88211902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.97213365" y3="-0.20372272" z3="3.89352851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.9827412" y3="0.24758757" z3="3.89713007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.23529281" y3="0.60951762" z3="3.77958094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.77541828" y3="-0.89792295" z3="5.21159651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25723911" y3="-1.52246804" z3="7.14286913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.1928393" y3="-2.51396704" z3="6.65746079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.96273962" y3="-1.6621955" z3="7.98299728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88102234" y3="-1.12484873" z3="7.67460102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.93502355" y3="-0.10167235" z3="8.08781401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.16018267" y3="-1.0790121" z3="6.83553018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.35991949" y3="-2.0883505" z3="8.73990718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.36421237" y3="-3.11363073" z3="8.32545122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.06802517" y3="-2.10095973" z3="9.59093456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04488205" y3="-1.76825267" z3="9.25723249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.75840718" y3="-1.79406742" z3="8.41242764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.3573201" y3="-2.57437515" z3="9.94499843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.15959107" y3="-0.42639012" z3="9.97938961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.43099468" y3="-0.36006922" z3="10.8085907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.16811545" y3="-0.29009201" z3="10.40744923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.97233024" y3="0.42433135" z3="9.30110041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.64981422" y3="-1.7983267" z3="5.53056553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.97030906" y3="-1.51633941" z3="6.56258725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.81258024" y3="-0.5201848" z3="6.14760705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.14133151" y3="0.29297951" z3="5.84535831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.41222893" y3="1.16736144" z3="10.11487509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.07080422" y3="0.4816381" z3="9.55818551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04015129" y3="1.84152031" z3="10.72260906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.8059525" y3="0.55432963" z3="10.80499486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.51664625" y3="1.96712799" z3="9.17234947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.13638186" y3="2.60769008" z3="8.5168014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88493028" y3="2.65672622" z3="9.7608464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.58300723" y3="1.10777799" z3="8.30172414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.03187986" y3="0.40268243" z3="8.94650996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.85155528" y3="1.76218244" z3="7.79857489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.36687" y3="0.33466348" z3="7.26160503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.0454842" y3="-0.68259248" z3="7.6145451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.78879511" y3="0.99469375" z3="6.4688146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.0516,-1.4886,.1932;-3.0399,-1.9289,.1201;-4.2682,-.9843,-.7649;-4.7698,-2.3194,.3055;-4.1487,-.5185,1.3687;-5.1581,-.0645,1.3919;-3.4402,.3177,1.2186;-3.8702,-1.1826,2.7163;-2.8611,-1.6368,2.7049;-4.5858,-2.008,2.8821;-3.9721,-.2037,3.8935;-4.9827,.2476,3.8971;-3.2353,.6095,3.7796;-3.7754,-.8979,5.2116;-2.2572,-1.5225,7.1429;-2.1928,-2.514,6.6575;-2.9627,-1.6622,7.983;-.881,-1.1248,7.6746;-.935,-.1017,8.0878;-.1602,-1.079,6.8355;-.3599,-2.0884,8.7399;-.3642,-3.1136,8.3255;-1.068,-2.101,9.5909;1.0449,-1.7683,9.2572;1.7584,-1.7941,8.4124;1.3573,-2.5744,9.945;1.1596,-.4264,9.9794;.431,-.3601,10.8086;2.1681,-.2901,10.4074;.9723,.4243,9.3011;-4.6498,-1.7983,5.5306;-4.9703,-1.5163,6.5626;-2.8126,-.5202,6.1476;-2.1413,.293,5.8454;-5.4122,1.1674,10.1149;-6.0708,.4816,9.5582;-6.0402,1.8415,10.7226;-4.806,.5543,10.805;-4.5166,1.9671,9.1723;-5.1364,2.6077,8.5168;-3.8849,2.6567,9.7608;-3.583,1.1078,8.3017;-3.0319,.4027,8.9465;-2.8516,1.7622,7.7986;-4.3669,.3347,7.2616;-5.0455,-.6826,7.6145;-4.7888,.9947,6.4688;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263643020601</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">0.001567693434 0.000314348907 0.031472343418 0.008412299568</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="135">-0.114594486 -0.000276778 0.000153671 0.000234627 0.000263002 0.000358241 0.000981039 0.001086359 0.001256229 0.001630731 0.001665202 0.002372422 0.002684165 0.003048957 0.003545359 0.004403274 0.004944010 0.005538165 0.006608684 0.007115100 0.008562406 0.011159620 0.012956649 0.014041716 0.016313114 0.018118210 0.019901666 0.024636882 0.027301856 0.027797697 0.029639370 0.033094115 0.033362876 0.034508332 0.034866954 0.039192791 0.042091341 0.042952247 0.045423292 0.046924848 0.048209422 0.052076129 0.052432202 0.052999565 0.053540116 0.056875996 0.060637915 0.061245206 0.063429357 0.064474767 0.068543318 0.072475238 0.073548934 0.073632340 0.075898779 0.078565124 0.079409442 0.079969852 0.081585461 0.085182035 0.091000856 0.096506754 0.099598065 0.102296936 0.109299554 0.109470860 0.112468309 0.112808444 0.113950090 0.127186072 0.131456190 0.133659644 0.136919997 0.139159316 0.144074371 0.147772907 0.150447189 0.156724838 0.159699706 0.161324056 0.163367926 0.172671856 0.176018089 0.180563798 0.194899671 0.204218765 0.208090957 0.220480136 0.229207036 0.234211185 0.250458932 0.274284340 0.278095607 0.306977894 0.340508034 0.377662767 0.397934639 0.426394392 0.483495555 0.514770961 0.539699471 0.580338494 0.606232124 0.620761339 0.628800970 0.703290084 0.740419647 0.750976250 0.758635674 0.767732971 0.774387837 0.783555534 0.785619719 0.788124216 0.795806676 0.798003402 0.802155982 0.828232490 0.832186597 0.834890575 0.839858930 0.848113255 0.856826796 0.880004626 0.889046090 0.895126606 0.902287607 0.908849583 0.921430006 0.926123355 0.932365926 0.936354957 1.068482244 1.093195708 1.276564576</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="-4.02588985" y3="-1.49156059" z3="0.19782304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.01081408" y3="-1.92335056" z3="0.1359443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.2367007" y3="-0.98927788" z3="-0.76194345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.7385454" y3="-2.32822088" z3="0.30397387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.14153716" y3="-0.52109767" z3="1.37036556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.15489496" y3="-0.07758442" z3="1.38512069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.43997151" y3="0.32158009" z3="1.22455004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.86614945" y3="-1.18154336" z3="2.72035446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.852693" y3="-1.62527106" z3="2.71632906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.5738186" y3="-2.01405107" z3="2.88176534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.98533343" y3="-0.20363867" z3="3.89653784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.00040363" y3="0.23681657" z3="3.89468294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.25627925" y3="0.61677766" z3="3.78610612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.7874463" y3="-0.89608208" z3="5.21535753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26519239" y3="-1.52106727" z3="7.14312764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.20379269" y3="-2.512961" z3="6.6581387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.96828458" y3="-1.65927702" z3="7.98555889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88667664" y3="-1.12517523" z3="7.67041274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.93814402" y3="-0.10207626" z3="8.0842068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.16843819" y3="-1.07995596" z3="6.82896283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.36325153" y3="-2.08965065" z3="8.73373604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.37151367" y3="-3.11496694" z3="8.31931389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.0681017" y3="-2.10058269" z3="9.58769387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04463146" y3="-1.77283746" z3="9.2452886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.75504749" y3="-1.80228453" z3="8.39770877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.35737664" y3="-2.57876918" z3="9.93333087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.16653164" y3="-0.4301656" z3="9.96472196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.44319239" y3="-0.36064473" z3="10.79765845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.17752446" y3="-0.29606213" z3="10.38662439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.97793656" y3="0.42001622" z3="9.28641222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.66158369" y3="-1.79593543" z3="5.53645815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.97918635" y3="-1.51394748" z3="6.56913779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.82224601" y3="-0.5186161" z3="6.14910417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.15126878" y3="0.29410782" z3="5.84510302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.41035378" y3="1.17082278" z3="10.12245706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.07026735" y3="0.48439553" z3="9.56823674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03673438" y3="1.84512422" z3="10.73158472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.80171094" y3="0.55856589" z3="10.81119171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.51800658" y3="1.97035174" z3="9.17666737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.14001649" y3="2.61030223" z3="8.52267548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88472717" y3="2.66054442" z3="9.76277218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.58680427" y3="1.11082664" z3="8.30363699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.03365395" y3="0.40603408" z3="8.94702579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.85692629" y3="1.76515822" z3="7.79812013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.37355737" y3="0.33726489" z3="7.26600968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05142516" y3="-0.67969184" z3="7.62123273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.79738337" y3="0.99699404" z3="6.47407413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.0259,-1.4916,.1978;-3.0108,-1.9234,.1359;-4.2367,-.9893,-.7619;-4.7385,-2.3282,.304;-4.1415,-.5211,1.3704;-5.1549,-.0776,1.3851;-3.44,.3216,1.2246;-3.8661,-1.1815,2.7204;-2.8527,-1.6253,2.7163;-4.5738,-2.0141,2.8818;-3.9853,-.2036,3.8965;-5.0004,.2368,3.8947;-3.2563,.6168,3.7861;-3.7874,-.8961,5.2154;-2.2652,-1.5211,7.1431;-2.2038,-2.513,6.6581;-2.9683,-1.6593,7.9856;-.8867,-1.1252,7.6704;-.9381,-.1021,8.0842;-.1684,-1.08,6.829;-.3633,-2.0897,8.7337;-.3715,-3.115,8.3193;-1.0681,-2.1006,9.5877;1.0446,-1.7728,9.2453;1.755,-1.8023,8.3977;1.3574,-2.5788,9.9333;1.1665,-.4302,9.9647;.4432,-.3606,10.7977;2.1775,-.2961,10.3866;.9779,.42,9.2864;-4.6616,-1.7959,5.5365;-4.9792,-1.5139,6.5691;-2.8222,-.5186,6.1491;-2.1513,.2941,5.8451;-5.4104,1.1708,10.1225;-6.0703,.4844,9.5682;-6.0367,1.8451,10.7316;-4.8017,.5586,10.8112;-4.518,1.9704,9.1767;-5.14,2.6103,8.5227;-3.8847,2.6605,9.7628;-3.5868,1.1108,8.3036;-3.0337,.406,8.947;-2.8569,1.7652,7.7981;-4.3736,.3373,7.266;-5.0514,-.6797,7.6212;-4.7974,.997,6.4741;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263654716256</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">0.000404709607 0.000085703820 0.025994652149 0.008404080971</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="135">-0.114595111 -0.000400798 0.000038741 0.000199258 0.000259467 0.000358699 0.000873228 0.001099761 0.001148115 0.001582757 0.001669918 0.002281910 0.002629709 0.002752489 0.003423055 0.004250389 0.004919639 0.005503193 0.006631092 0.007079163 0.008568485 0.011168800 0.013002966 0.014077250 0.016322934 0.018152205 0.019904356 0.024672546 0.027301869 0.027896824 0.029644350 0.033094041 0.033363320 0.034507781 0.034867766 0.039193505 0.042106734 0.042952662 0.045423170 0.046932927 0.048209462 0.052093325 0.052795069 0.053259885 0.053543586 0.056890633 0.060638458 0.061257356 0.063453719 0.064528105 0.068562265 0.072521387 0.073572080 0.073640327 0.075904784 0.078565707 0.079448867 0.080007135 0.081584484 0.085187080 0.090999797 0.096506145 0.099598618 0.102296459 0.109322028 0.109476166 0.112470487 0.112808293 0.113955739 0.127252386 0.131583590 0.133663335 0.136990106 0.139180481 0.144074664 0.147773253 0.150447700 0.156964310 0.159703159 0.161317702 0.163483975 0.172892230 0.176020824 0.180606463 0.194893195 0.204272185 0.208090572 0.220498223 0.229281519 0.234313435 0.250595673 0.274304283 0.278144324 0.307195077 0.340659448 0.377665704 0.397935005 0.426841899 0.483513107 0.514771469 0.539795764 0.580337098 0.606363022 0.620764093 0.628800842 0.703292596 0.740422945 0.751027384 0.758647532 0.767745409 0.774388999 0.783561457 0.785617056 0.788124510 0.795811331 0.798042017 0.802159580 0.828716032 0.832214677 0.835368972 0.839868368 0.848117321 0.856830558 0.880005648 0.889390186 0.895857078 0.902386692 0.908849848 0.921449640 0.926162736 0.932387812 0.936536538 1.068500038 1.093203259 1.276565002</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="-4.02377764" y3="-1.49206373" z3="0.19854073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.00640269" y3="-1.91398966" z3="0.12930758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.24697399" y3="-0.99204725" z3="-0.75929625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.7301485" y3="-2.33414931" z3="0.31238197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.13678221" y3="-0.52098513" z3="1.37131701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.15027021" y3="-0.07926311" z3="1.38864579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.43492008" y3="0.32188178" z3="1.22350699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.85713385" y3="-1.18104139" z3="2.72118994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.843181" y3="-1.62321112" z3="2.71549608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.56280604" y3="-2.01407201" z3="2.88433395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.97445595" y3="-0.20268919" z3="3.89787714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.98795363" y3="0.24297754" z3="3.8933879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.24122202" y3="0.6147059" z3="3.78935745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.78349822" y3="-0.89472398" z3="5.21798113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27103281" y3="-1.51811051" z3="7.15450189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.21627368" y3="-2.51253648" z3="6.67415523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97296769" y3="-1.64881631" z3="7.99915085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88936343" y3="-1.12673893" z3="7.67606201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.93619125" y3="-0.10334676" z3="8.08963477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.17451812" y3="-1.08385847" z3="6.83164035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.36401842" y3="-2.09202669" z3="8.737282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.38033986" y3="-3.11805171" z3="8.32521972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.06311523" y3="-2.09764519" z3="9.59598384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0488228" y3="-1.78138736" z3="9.23803242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.7542734" y3="-1.82191713" z3="8.38646171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36040824" y3="-2.58466366" z3="9.93032612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18437004" y3="-0.43432098" z3="9.94590316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.46344785" y3="-0.35054694" z3="10.77888115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.1967282" y3="-0.30784868" z3="10.36488993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.00393121" y3="0.41240879" z3="9.26063632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.65994899" y3="-1.79364995" z3="5.53540176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.98188833" y3="-1.51147435" z3="6.56680312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.82357864" y3="-0.5164717" z3="6.15683928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.15061609" y3="0.2957499" z3="5.85569895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.42095383" y3="1.16882945" z3="10.12409764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.07614298" y3="0.47684704" z3="9.57116554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.05190698" y3="1.84014392" z3="10.73199715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.80809221" y3="0.56233328" z3="10.81410045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53403399" y3="1.97227584" z3="9.17657451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.16037952" y3="2.60718222" z3="8.52191018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.90489202" y3="2.66742939" z3="9.76133078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.59787213" y3="1.11690537" z3="8.30439671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.0420569" y3="0.41482719" z3="8.94849299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.87028145" y3="1.774413" z3="7.79960273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.379775" y3="0.34033273" z3="7.26503826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05851882" y3="-0.67665045" z3="7.61890189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.80118137" y3="0.99839207" z3="6.470211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.0238,-1.4921,.1985;-3.0064,-1.914,.1293;-4.247,-.992,-.7593;-4.7301,-2.3341,.3124;-4.1368,-.521,1.3713;-5.1503,-.0793,1.3886;-3.4349,.3219,1.2235;-3.8571,-1.181,2.7212;-2.8432,-1.6232,2.7155;-4.5628,-2.0141,2.8843;-3.9745,-.2027,3.8979;-4.988,.243,3.8934;-3.2412,.6147,3.7894;-3.7835,-.8947,5.218;-2.271,-1.5181,7.1545;-2.2163,-2.5125,6.6742;-2.973,-1.6488,7.9992;-.8894,-1.1267,7.6761;-.9362,-.1033,8.0896;-.1745,-1.0839,6.8316;-.364,-2.092,8.7373;-.3803,-3.1181,8.3252;-1.0631,-2.0976,9.596;1.0488,-1.7814,9.238;1.7543,-1.8219,8.3865;1.3604,-2.5847,9.9303;1.1844,-.4343,9.9459;.4634,-.3505,10.7789;2.1967,-.3078,10.3649;1.0039,.4124,9.2606;-4.6599,-1.7936,5.5354;-4.9819,-1.5115,6.5668;-2.8236,-.5165,6.1568;-2.1506,.2957,5.8557;-5.421,1.1688,10.1241;-6.0761,.4768,9.5712;-6.0519,1.8401,10.732;-4.8081,.5623,10.8141;-4.534,1.9723,9.1766;-5.1604,2.6072,8.5219;-3.9049,2.6674,9.7613;-3.5979,1.1169,8.3044;-3.0421,.4148,8.9485;-2.8703,1.7744,7.7996;-4.3798,.3403,7.265;-5.0585,-.6767,7.6189;-4.8012,.9984,6.4702;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263648603707</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">0.001765324069 0.000297451664 0.039701592514 0.008421226139</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="135">-0.114594846 -0.000198767 0.000122972 0.000223533 0.000273932 0.000359636 0.001029147 0.001099128 0.001178963 0.001587259 0.001672088 0.002290795 0.002655844 0.002764204 0.003430241 0.004264714 0.004919588 0.005503223 0.006631018 0.007081478 0.008571986 0.011176421 0.013003369 0.014080532 0.016323293 0.018155191 0.019909688 0.024674133 0.027302176 0.027915040 0.029645614 0.033094961 0.033363300 0.034510002 0.034867841 0.039195806 0.042112186 0.042952937 0.045423118 0.046942392 0.048209679 0.052098568 0.052794155 0.053258668 0.053543737 0.056897788 0.060642237 0.061259826 0.063456959 0.064530612 0.068568033 0.072532980 0.073593217 0.073660890 0.075904849 0.078565759 0.079491183 0.080019410 0.081584858 0.085189844 0.091000298 0.096506366 0.099598846 0.102297494 0.109322105 0.109476203 0.112471516 0.112809278 0.113966398 0.127255820 0.131600961 0.133664122 0.137000395 0.139180407 0.144079824 0.147773293 0.150448883 0.156975445 0.159713253 0.161332059 0.163487392 0.172903087 0.176021258 0.180621299 0.194893512 0.204271359 0.208090887 0.220494065 0.229290585 0.234355543 0.250595664 0.274305666 0.278154752 0.307200306 0.340659533 0.377665868 0.397936100 0.426864135 0.483514699 0.514772782 0.539805584 0.580364520 0.606389687 0.620792551 0.628827155 0.703365842 0.740425644 0.751043685 0.758650683 0.767748741 0.774390466 0.783561429 0.785700951 0.788128121 0.795812808 0.798047103 0.802159797 0.828728178 0.832215514 0.835488996 0.839868764 0.848122399 0.856832120 0.880025612 0.889428121 0.896132435 0.902387929 0.908849993 0.921456775 0.926164727 0.932405091 0.936547913 1.068500598 1.093203149 1.276570149</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">
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                        <atom elementType="H" id="a2" x3="-2.98220384" y3="-1.92093837" z3="0.14841349">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.70842366" y3="-2.33443183" z3="0.30324035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.12982761" y3="-0.52305093" z3="1.37548612">
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                        <atom elementType="H" id="a6" x3="-5.14673069" y3="-0.08692559" z3="1.3845929">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-3.85715309" y3="-1.18055199" z3="2.72703634">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.84086927" y3="-1.61911033" z3="2.72807643">
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                        <atom elementType="H" id="a10" x3="-4.56187971" y3="-2.01697137" z3="2.88583448">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.75017193" y3="-1.8386934" z3="8.37400228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.35778395" y3="-2.59119345" z3="9.9230233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        </atom>
                        <atom elementType="H" id="a30" x3="1.01818116" y3="0.40508679" z3="9.24271636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.66753222" y3="-1.79286725" z3="5.54137635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a34" x3="-2.15985114" y3="0.29964609" z3="5.85440996">
                           <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>
                        <atom elementType="H" id="a37" x3="-6.05475216" y3="1.84106709" z3="10.73498337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.80939667" y3="0.56462126" z3="10.81695046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53819582" y3="1.97450005" z3="9.17838155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.1658984" y3="2.60866394" z3="8.52403872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.90904805" y3="2.67044693" z3="9.76220674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.6023363" y3="1.11998454" z3="8.30527906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.0441565" y3="0.41900218" z3="8.94856235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.8768862" y3="1.77822241" z3="7.79845006">
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                        </atom>
                        <atom elementType="C" id="a45" x3="-4.38567795" y3="0.34165184" z3="7.26874006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.06142288" y3="-0.67625017" z3="7.62520514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.81011933" y3="0.99848803" z3="6.4748443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.0004,-1.4927,.2043;-2.9822,-1.9209,.1484;-4.2073,-.9898,-.7553;-4.7084,-2.3344,.3032;-4.1298,-.5231,1.3755;-5.1467,-.0869,1.3846;-3.4351,.3254,1.2332;-3.8572,-1.1806,2.727;-2.8409,-1.6191,2.7281;-4.5619,-2.017,2.8858;-3.9883,-.2018,3.9013;-5.0057,.2321,3.8933;-3.2635,.6224,3.794;-3.7936,-.8923,5.2217;-2.2754,-1.5152,7.1527;-2.22,-2.5087,6.67;-2.9767,-1.6483,7.9977;-.8931,-1.124,7.6748;-.9396,-.1007,8.0892;-.1781,-1.0812,6.8301;-.3682,-2.0905,8.736;-.393,-3.1172,8.3259;-1.0629,-2.09,9.5983;1.0497,-1.7886,9.2289;1.7502,-1.8387,8.374;1.3578,-2.5912,9.923;1.1993,-.4393,9.9303;.4839,-.3477,10.7682;2.2159,-.3157,10.3423;1.0182,.4051,9.2427;-4.6675,-1.7929,5.5414;-4.9865,-1.5115,6.5734;-2.8308,-.5135,6.1573;-2.1599,.2996,5.8544;-5.4235,1.1702,10.127;-6.0783,.4772,9.575;-6.0548,1.8411,10.735;-4.8094,.5646,10.817;-4.5382,1.9745,9.1784;-5.1659,2.6087,8.524;-3.909,2.6704,9.7622;-3.6023,1.12,8.3053;-3.0442,.419,8.9486;-2.8769,1.7782,7.7985;-4.3857,.3417,7.2687;-5.0614,-.6763,7.6252;-4.8101,.9985,6.4748;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263654343337</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">0.001775315089 0.000317331107 0.034176611491 0.008415736037</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="135">-0.114594754 -0.000343136 0.000151902 0.000223333 0.000270121 0.000360566 0.001050483 0.001125253 0.001201600 0.001585773 0.001682487 0.002288016 0.002681627 0.002826043 0.003442750 0.004306981 0.004922192 0.005502385 0.006631585 0.007081672 0.008577063 0.011188911 0.013007975 0.014091842 0.016324392 0.018156753 0.019918989 0.024681193 0.027304721 0.027973192 0.029647500 0.033095091 0.033363720 0.034521622 0.034867852 0.039198598 0.042138360 0.042953616 0.045423210 0.046953565 0.048209611 0.052104305 0.052806054 0.053269687 0.053543771 0.056899961 0.060646318 0.061260454 0.063480387 0.064545907 0.068586221 0.072558532 0.073608871 0.073753889 0.075905042 0.078566507 0.079621956 0.080034429 0.081584822 0.085193027 0.091000423 0.096508456 0.099600263 0.102302085 0.109322887 0.109476445 0.112471594 0.112812062 0.113975638 0.127259873 0.131617844 0.133664753 0.137006097 0.139181074 0.144079740 0.147773502 0.150449411 0.156985747 0.159719657 0.161336525 0.163503745 0.172910792 0.176021512 0.180633585 0.194904704 0.204272304 0.208093426 0.220517609 0.229297378 0.234363540 0.250597057 0.274305580 0.278155689 0.307202627 0.340659873 0.377666542 0.397938889 0.426872715 0.483525264 0.514773626 0.539842986 0.580549148 0.606410367 0.620830057 0.628846530 0.703430634 0.740426336 0.751049388 0.758655806 0.767749877 0.774391431 0.783561571 0.785789401 0.788129108 0.795813305 0.798053171 0.802161017 0.828728255 0.832218949 0.835592289 0.839869745 0.848122773 0.856832340 0.880025628 0.889429817 0.896429627 0.902487829 0.908850046 0.921457846 0.926164914 0.932425850 0.936574983 1.068500868 1.093203299 1.276569752</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.97488905" y3="-1.49693577" z3="0.20741905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.95212322" y3="-1.90749834" z3="0.15980764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.18348435" y3="-1.00234984" z3="-0.75690134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.67424705" y3="-2.34566375" z3="0.31002469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.1206775" y3="-0.52512356" z3="1.37615346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.14003942" y3="-0.09545945" z3="1.37631833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.42690575" y3="0.32662057" z3="1.2384356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.85438517" y3="-1.17998769" z3="2.73064339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.83491877" y3="-1.60765152" z3="2.7417594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.55031503" y3="-2.02305823" z3="2.88322623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.00264323" y3="-0.20266762" z3="3.90411176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.02421528" y3="0.22375489" z3="3.89150055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.28342463" y3="0.62770475" z3="3.80034258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.80687167" y3="-0.89138724" z3="5.2250224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28350783" y3="-1.51445495" z3="7.15193431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.23044135" y3="-2.50809179" z3="6.66957716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.98122302" y3="-1.64700422" z3="7.99954876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.89952501" y3="-1.12403262" z3="7.66795703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.94329797" y3="-0.10028904" z3="8.08139899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.18799586" y3="-1.08267114" z3="6.82072154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.37238612" y3="-2.09024709" z3="8.72782421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.4002969" y3="-3.11736989" z3="8.31820607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.06471374" y3="-2.08787685" z3="9.59245163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04774552" y3="-1.7900901" z3="9.21650964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.745984" y3="-1.84098599" z3="8.35937205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.35714665" y3="-2.5930218" z3="9.9094539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.20211428" y3="-0.44122659" z3="9.91842245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.49298522" y3="-0.34981468" z3="10.76094518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.22139783" y3="-0.31910985" z3="10.32325394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.01778112" y3="0.40359988" z3="9.23274508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.68056136" y3="-1.79129992" z3="5.54713379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.99651687" y3="-1.51010306" z3="6.5799067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84184523" y3="-0.51237672" z3="6.15833868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.17155973" y3="0.30058184" z3="5.85349212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.41986114" y3="1.17447622" z3="10.13523772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.07870988" y3="0.48391782" z3="9.58495697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04692619" y3="1.84685831" z3="10.74560347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.80546443" y3="0.56635959" z3="10.82262035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53528578" y3="1.97660059" z3="9.18431361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.1630357" y3="2.61281117" z3="8.53206609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.90251857" y3="2.67052103" z3="9.7665033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.60430427" y3="1.11991514" z3="8.3084646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.04555226" y3="0.41791902" z3="8.95019464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.87904654" y3="1.77658681" z3="7.79925792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.39227096" y3="0.34282417" z3="7.27430956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.06799157" y3="-0.6744471" z3="7.63263778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.81866027" y3="1.00058191" z3="6.48212883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.9749,-1.4969,.2074;-2.9521,-1.9075,.1598;-4.1835,-1.0023,-.7569;-4.6742,-2.3457,.31;-4.1207,-.5251,1.3762;-5.14,-.0955,1.3763;-3.4269,.3266,1.2384;-3.8544,-1.18,2.7306;-2.8349,-1.6077,2.7418;-4.5503,-2.0231,2.8832;-4.0026,-.2027,3.9041;-5.0242,.2238,3.8915;-3.2834,.6277,3.8003;-3.8069,-.8914,5.225;-2.2835,-1.5145,7.1519;-2.2304,-2.5081,6.6696;-2.9812,-1.647,7.9995;-.8995,-1.124,7.668;-.9433,-.1003,8.0814;-.188,-1.0827,6.8207;-.3724,-2.0902,8.7278;-.4003,-3.1174,8.3182;-1.0647,-2.0879,9.5925;1.0477,-1.7901,9.2165;1.746,-1.841,8.3594;1.3571,-2.593,9.9095;1.2021,-.4412,9.9184;.493,-.3498,10.7609;2.2214,-.3191,10.3233;1.0178,.4036,9.2327;-4.6806,-1.7913,5.5471;-4.9965,-1.5101,6.5799;-2.8418,-.5124,6.1583;-2.1716,.3006,5.8535;-5.4199,1.1745,10.1352;-6.0787,.4839,9.585;-6.0469,1.8469,10.7456;-4.8055,.5664,10.8226;-4.5353,1.9766,9.1843;-5.163,2.6128,8.5321;-3.9025,2.6705,9.7665;-3.6043,1.1199,8.3085;-3.0456,.4179,8.9502;-2.879,1.7766,7.7993;-4.3923,.3428,7.2743;-5.068,-.6744,7.6326;-4.8187,1.0006,6.4821;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263657552660</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">0.002085414629 0.000342325802 0.037818108013 0.008417477459</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="135">-0.114595167 -0.000340634 0.000142418 0.000221435 0.000269258 0.000360444 0.001052222 0.001136182 0.001201180 0.001589619 0.001681304 0.002291420 0.002683365 0.002911425 0.003453392 0.004362055 0.004933114 0.005505427 0.006631565 0.007084167 0.008578400 0.011195624 0.013016344 0.014106814 0.016324430 0.018158238 0.019922657 0.024714016 0.027308870 0.028089845 0.029649268 0.033095397 0.033365325 0.034535839 0.034867873 0.039198676 0.042209714 0.042957105 0.045426580 0.046954405 0.048209696 0.052104325 0.052855514 0.053293014 0.053544205 0.056903138 0.060646138 0.061266517 0.063497953 0.064554792 0.068601929 0.072586671 0.073612275 0.073861576 0.075905688 0.078568836 0.079741435 0.080046268 0.081585706 0.085193339 0.091000593 0.096510506 0.099601733 0.102308053 0.109323537 0.109476691 0.112472113 0.112813481 0.113977057 0.127265317 0.131645818 0.133665766 0.137007874 0.139184101 0.144094796 0.147773561 0.150449472 0.156990213 0.159721289 0.161337490 0.163532980 0.172921292 0.176021689 0.180639325 0.194925584 0.204274162 0.208094791 0.220519695 0.229301869 0.234371901 0.250600057 0.274305620 0.278156302 0.307217596 0.340662021 0.377670666 0.397940589 0.426877384 0.483558354 0.514774060 0.539872386 0.581025964 0.606449762 0.620932380 0.628881134 0.703507826 0.740427561 0.751056637 0.758661794 0.767750610 0.774393792 0.783572425 0.785920213 0.788129237 0.795813583 0.798059455 0.802165936 0.828742819 0.832227033 0.835666517 0.839870464 0.848134312 0.856834651 0.880025721 0.889441122 0.896601172 0.902610797 0.908850330 0.921468147 0.926165161 0.932430188 0.936623006 1.068502419 1.093203450 1.276569943</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.94825262" y3="-1.49966462" z3="0.21035137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.9229566" y3="-1.91331786" z3="0.17354234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.14566624" y3="-1.00225496" z3="-0.75454881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.64643995" y3="-2.35080845" z3="0.29927353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.11286823" y3="-0.52972229" z3="1.3770228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.13663203" y3="-0.11235011" z3="1.36803148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.43039056" y3="0.32962411" z3="1.24409207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.85043364" y3="-1.17994751" z3="2.73468491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.8273039" y3="-1.60278485" z3="2.75105326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.54434006" y3="-2.02689365" z3="2.88462999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.0138425" y3="-0.20171971" z3="3.9060253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.03879837" y3="0.21226683" z3="3.8857298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.30303978" y3="0.63554006" z3="3.80536824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.81915617" y3="-0.88849564" z3="5.2278696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29239711" y3="-1.51448175" z3="7.15160164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.24217024" y3="-2.50831852" z3="6.66941632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.98841902" y3="-1.6455617" z3="8.00118917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.90617824" y3="-1.1255671" z3="7.66358919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.94775864" y3="-0.10163997" z3="8.07669238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.19714324" y3="-1.08514464" z3="6.81401418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.37549434" y3="-2.09154144" z3="8.72178523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.4050049" y3="-3.11868762" z3="8.31270736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.06383356" y3="-2.08911204" z3="9.58906748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04633941" y3="-1.79091891" z3="9.20367608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.73979051" y3="-1.84083167" z3="8.34324559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.35969933" y3="-2.59390027" z3="9.89473452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.20287903" y3="-0.44214539" z3="9.90491971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.4975115" y3="-0.35154563" z3="10.75125028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.22424584" y3="-0.31892122" z3="10.30490657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.01361445" y3="0.40271808" z3="9.22017411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.69414795" y3="-1.78661265" z3="5.55155152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.00713148" y3="-1.50542713" z3="6.58508816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.85148711" y3="-0.51138713" z3="6.15919051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.18033284" y3="0.30028061" z3="5.85279159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.41488465" y3="1.17766591" z3="10.14546626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.07697148" y3="0.48867024" z3="9.59704843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03853535" y3="1.85075081" z3="10.75878715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.79899509" y3="0.56809612" z3="10.8300959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53240912" y3="1.97882428" z3="9.19187531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.16144765" y3="2.61632356" z3="8.5422886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.8965592" y3="2.6714424" z3="9.77233108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.60568988" y3="1.12109707" z3="8.31230266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.04639168" y3="0.41763784" z3="8.951872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.8806415" y3="1.7768205" z3="7.80158867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.39787887" y3="0.34618229" z3="7.27959504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.07457627" y3="-0.67008324" z3="7.63873311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.82496404" y3="1.00518423" z3="6.48865016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.9483,-1.4997,.2104;-2.923,-1.9133,.1735;-4.1457,-1.0023,-.7545;-4.6464,-2.3508,.2993;-4.1129,-.5297,1.377;-5.1366,-.1124,1.368;-3.4304,.3296,1.2441;-3.8504,-1.1799,2.7347;-2.8273,-1.6028,2.7511;-4.5443,-2.0269,2.8846;-4.0138,-.2017,3.906;-5.0388,.2123,3.8857;-3.303,.6355,3.8054;-3.8192,-.8885,5.2279;-2.2924,-1.5145,7.1516;-2.2422,-2.5083,6.6694;-2.9884,-1.6456,8.0012;-.9062,-1.1256,7.6636;-.9478,-.1016,8.0767;-.1971,-1.0851,6.814;-.3755,-2.0915,8.7218;-.405,-3.1187,8.3127;-1.0638,-2.0891,9.5891;1.0463,-1.7909,9.2037;1.7398,-1.8408,8.3432;1.3597,-2.5939,9.8947;1.2029,-.4421,9.9049;.4975,-.3515,10.7513;2.2242,-.3189,10.3049;1.0136,.4027,9.2202;-4.6941,-1.7866,5.5516;-5.0071,-1.5054,6.5851;-2.8515,-.5114,6.1592;-2.1803,.3003,5.8528;-5.4149,1.1777,10.1455;-6.077,.4887,9.597;-6.0385,1.8508,10.7588;-4.799,.5681,10.8301;-4.5324,1.9788,9.1919;-5.1614,2.6163,8.5423;-3.8966,2.6714,9.7723;-3.6057,1.1211,8.3123;-3.0464,.4176,8.9519;-2.8806,1.7768,7.8016;-4.3979,.3462,7.2796;-5.0746,-.6701,7.6387;-4.825,1.0052,6.4887;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263660873958</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">0.002493157006 0.000334370220 0.028836826350 0.008428969585</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="135">-0.114595560 -0.000616070 -0.000004133 0.000208743 0.000271262 0.000309927 0.000760707 0.001055507 0.001198209 0.001590586 0.001682450 0.002287875 0.002647837 0.002927034 0.003461347 0.004255491 0.004921360 0.005479184 0.006632381 0.007094540 0.008578757 0.011184562 0.013014411 0.014097502 0.016325855 0.018162148 0.019923531 0.024764821 0.027310006 0.028276345 0.029651235 0.033095384 0.033365261 0.034537025 0.034868427 0.039199460 0.042371435 0.042963672 0.045439419 0.046954604 0.048209715 0.052105411 0.052913374 0.053334815 0.053544991 0.056904444 0.060647781 0.061265271 0.063521753 0.064564180 0.068608386 0.072594863 0.073613179 0.073907656 0.075904103 0.078572058 0.079794046 0.080046166 0.081586695 0.085196377 0.091004378 0.096511043 0.099602439 0.102311030 0.109326398 0.109479377 0.112465649 0.112813981 0.113978151 0.127263356 0.131647389 0.133669191 0.137005655 0.139184108 0.144097040 0.147773096 0.150450178 0.156974544 0.159722530 0.161377975 0.163534776 0.172955476 0.176027000 0.180746140 0.194949779 0.204305869 0.208098295 0.220548489 0.229285063 0.234366968 0.250603767 0.274306366 0.278166263 0.307218503 0.340731132 0.377669921 0.397941868 0.426886688 0.483585111 0.514773864 0.539911095 0.581736568 0.606492844 0.621028654 0.628912712 0.703537816 0.740424619 0.751074680 0.758656310 0.767752064 0.774394384 0.783596093 0.785950071 0.788129471 0.795813032 0.798057678 0.802162827 0.828754482 0.832234307 0.835668070 0.839872170 0.848144822 0.856829381 0.880015605 0.889314394 0.896669786 0.902646175 0.908850644 0.921462649 0.926168054 0.932424773 0.936574613 1.068502669 1.093203147 1.276566751</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.92704276" y3="-1.50279034" z3="0.21428454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.90031241" y3="-1.90512645" z3="0.187013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.12047527" y3="-1.00925888" z3="-0.75331796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.62015667" y3="-2.35767481" z3="0.30260904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.10226398" y3="-0.53151241" z3="1.37913421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.12649053" y3="-0.11122404" z3="1.36377669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.41546512" y3="0.32739456" z3="1.25117817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.84954567" y3="-1.18138807" z3="2.73855001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.82713704" y3="-1.60021469" z3="2.76542292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.54060927" y3="-2.02982029" z3="2.88369701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.0212738" y3="-0.20240852" z3="3.90755202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.04730274" y3="0.21250202" z3="3.88453307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.30967052" y3="0.63510596" z3="3.80827994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.82836822" y3="-0.88676151" z3="5.2311254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.30041416" y3="-1.51243829" z3="7.15387261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.25265273" y3="-2.50675366" z3="6.67224284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.99425036" y3="-1.64208181" z3="8.00527805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91220958" y3="-1.12496895" z3="7.66196719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.95110347" y3="-0.10044118" z3="8.07406617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.20534573" y3="-1.08675967" z3="6.81040067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.38026905" y3="-2.09022541" z3="8.72046896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.41850793" y3="-3.11891131" z3="8.3158948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.06329576" y3="-2.08007385" z3="9.59244115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04690045" y3="-1.79637421" z3="9.19171669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.7351074" y3="-1.85637534" z3="8.32690471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.35931263" y3="-2.59745497" z3="9.88593099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.21713198" y3="-0.44438727" z3="9.8835322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.51793421" y3="-0.34395689" z3="10.73376569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.24180646" y3="-0.32584853" z3="10.27606974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.02954409" y3="0.39766062" z3="9.19479873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.70417341" y3="-1.78369375" z3="5.55572862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.01522861" y3="-1.50270455" z3="6.58928196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.86016855" y3="-0.50950853" z3="6.16200172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.18877472" y3="0.30158262" z3="5.85468244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.41853253" y3="1.17672631" z3="10.1512825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.08048218" y3="0.48743732" z3="9.60308153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04216913" y3="1.84843188" z3="10.76612646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.80096233" y3="0.56721278" z3="10.83450989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53832559" y3="1.97991566" z3="9.19718946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.16908999" y3="2.61743394" z3="8.54922606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.90233732" y3="2.67261546" z3="9.77740894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.61201622" y3="1.12415354" z3="8.31519673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.05056191" y3="0.42098674" z3="8.95317262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.88881964" y3="1.78121147" z3="7.80366809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.40516095" y3="0.34911986" z3="7.28340699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.08145311" y3="-0.66702828" z3="7.64333599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.83280231" y3="1.00801298" z3="6.49286261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.927,-1.5028,.2143;-2.9003,-1.9051,.187;-4.1205,-1.0093,-.7533;-4.6202,-2.3577,.3026;-4.1023,-.5315,1.3791;-5.1265,-.1112,1.3638;-3.4155,.3274,1.2512;-3.8495,-1.1814,2.7386;-2.8271,-1.6002,2.7654;-4.5406,-2.0298,2.8837;-4.0213,-.2024,3.9076;-5.0473,.2125,3.8845;-3.3097,.6351,3.8083;-3.8284,-.8868,5.2311;-2.3004,-1.5124,7.1539;-2.2527,-2.5068,6.6722;-2.9943,-1.6421,8.0053;-.9122,-1.125,7.662;-.9511,-.1004,8.0741;-.2053,-1.0868,6.8104;-.3803,-2.0902,8.7205;-.4185,-3.1189,8.3159;-1.0633,-2.0801,9.5924;1.0469,-1.7964,9.1917;1.7351,-1.8564,8.3269;1.3593,-2.5975,9.8859;1.2171,-.4444,9.8835;.5179,-.344,10.7338;2.2418,-.3258,10.2761;1.0295,.3977,9.1948;-4.7042,-1.7837,5.5557;-5.0152,-1.5027,6.5893;-2.8602,-.5095,6.162;-2.1888,.3016,5.8547;-5.4185,1.1767,10.1513;-6.0805,.4874,9.6031;-6.0422,1.8484,10.7661;-4.801,.5672,10.8345;-4.5383,1.9799,9.1972;-5.1691,2.6174,8.5492;-3.9023,2.6726,9.7774;-3.612,1.1242,8.3152;-3.0506,.421,8.9532;-2.8888,1.7812,7.8037;-4.4052,.3491,7.2834;-5.0815,-.667,7.6433;-4.8328,1.008,6.4929;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263659723310</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">0.003081775657 0.000379180704 0.031487652823 0.008432392315</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="135">-0.114595621 -0.000356764 0.000011787 0.000208691 0.000272802 0.000311971 0.000760968 0.001056094 0.001201678 0.001591037 0.001681567 0.002288220 0.002652542 0.002932827 0.003465256 0.004253370 0.004921094 0.005482085 0.006632625 0.007096238 0.008581788 0.011187211 0.013014534 0.014099105 0.016326717 0.018169928 0.019924105 0.024818348 0.027310532 0.028569828 0.029653157 0.033095492 0.033365384 0.034536578 0.034868788 0.039202999 0.042570321 0.042978774 0.045457384 0.046954690 0.048209888 0.052106226 0.052942486 0.053374088 0.053546894 0.056907215 0.060648570 0.061265712 0.063530122 0.064570555 0.068619497 0.072605973 0.073613240 0.073930585 0.075904623 0.078572899 0.079816201 0.080053616 0.081586876 0.085201389 0.091012156 0.096511698 0.099603396 0.102313223 0.109332893 0.109484094 0.112466570 0.112814488 0.113979792 0.127265998 0.131669010 0.133669437 0.137006164 0.139184718 0.144097092 0.147773843 0.150450575 0.156974815 0.159723369 0.161378403 0.163546669 0.172977761 0.176029597 0.180788879 0.194958224 0.204305802 0.208099565 0.220566325 0.229296618 0.234376179 0.250603273 0.274306738 0.278172263 0.307218261 0.340789592 0.377670236 0.397942266 0.426891953 0.483585688 0.514774014 0.539930560 0.582865344 0.606566031 0.621246383 0.628995565 0.703601334 0.740424830 0.751102746 0.758656661 0.767756052 0.774401336 0.783686567 0.785974866 0.788130069 0.795813088 0.798057786 0.802167114 0.828782370 0.832239933 0.835689002 0.839872812 0.848151783 0.856829374 0.880018920 0.889315021 0.896728008 0.902670561 0.908850716 0.921465359 0.926176270 0.932424994 0.936593280 1.068505183 1.093203273 1.276567790</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.90075807" y3="-1.50418027" z3="0.21992989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.86944861" y3="-1.90257941" z3="0.19509285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.09502265" y3="-1.01358645" z3="-0.74920934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.58866902" y3="-2.36442584" z3="0.3053093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.09198916" y3="-0.5334911" z3="1.38207899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.11894379" y3="-0.12679269" z3="1.35617066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.41544824" y3="0.33204999" z3="1.25790748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.84398349" y3="-1.17963483" z3="2.74415685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.81830395" y3="-1.59545202" z3="2.77520251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.53332488" y3="-2.03139208" z3="2.88563708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.03012152" y3="-0.20126093" z3="3.9116839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.0588102" y3="0.20163868" z3="3.88086192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.32703741" y3="0.64252092" z3="3.81593878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.83874899" y3="-0.88444724" z3="5.23580598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.30906232" y3="-1.51051098" z3="7.15708597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.26675516" y3="-2.50588893" z3="6.67730798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.99950869" y3="-1.63637541" z3="8.01178059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91759143" y3="-1.12630892" z3="7.65766001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.95187022" y3="-0.10122456" z3="8.06875168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21522405" y3="-1.0905723" z3="6.8024545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.38287252" y3="-2.09209744" z3="8.71402339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.42536402" y3="-3.12067316" z3="8.30983938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.06160524" y3="-2.08025008" z3="9.58900117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04715805" y3="-1.80140734" z3="9.17838551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.73081631" y3="-1.86499254" z3="8.31067337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36037007" y3="-2.6019493" z3="9.87252884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.22480169" y3="-0.4486521" z3="9.86662315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.53063415" y3="-0.34439067" z3="10.72019031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.25174197" y3="-0.33210377" z3="10.25342502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.03586573" y3="0.39238625" z3="9.17736527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.7149635" y3="-1.78075699" z3="5.56119524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.02434353" y3="-1.49995127" z3="6.59530935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.86963124" y3="-0.50754545" z3="6.16558789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.19807203" y3="0.3029999" z3="5.85702059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.41815225" y3="1.17931667" z3="10.15884848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.08115329" y3="0.48914832" z3="9.61312135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.04043294" y3="1.85034745" z3="10.77574355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.79739393" y3="0.57066855" z3="10.83994417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.54236835" y3="1.98342817" z3="9.2015436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.17625444" y3="2.619578" z3="8.55529162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.90563611" y3="2.67741805" z3="9.77932686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.61751617" y3="1.12869401" z3="8.31709558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.05295205" y3="0.42667844" z3="8.95366718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.89683387" y3="1.7865621" z3="7.80299612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.41257954" y3="0.35221012" z3="7.28780036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.08827385" y3="-0.66362076" z3="7.64996273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.84185126" y3="1.01020648" z3="6.49723414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.9008,-1.5042,.2199;-2.8694,-1.9026,.1951;-4.095,-1.0136,-.7492;-4.5887,-2.3644,.3053;-4.092,-.5335,1.3821;-5.1189,-.1268,1.3562;-3.4154,.332,1.2579;-3.844,-1.1796,2.7442;-2.8183,-1.5955,2.7752;-4.5333,-2.0314,2.8856;-4.0301,-.2013,3.9117;-5.0588,.2016,3.8809;-3.327,.6425,3.8159;-3.8387,-.8844,5.2358;-2.3091,-1.5105,7.1571;-2.2668,-2.5059,6.6773;-2.9995,-1.6364,8.0118;-.9176,-1.1263,7.6577;-.9519,-.1012,8.0688;-.2152,-1.0906,6.8025;-.3829,-2.0921,8.714;-.4254,-3.1207,8.3098;-1.0616,-2.0803,9.589;1.0472,-1.8014,9.1784;1.7308,-1.865,8.3107;1.3604,-2.6019,9.8725;1.2248,-.4487,9.8666;.5306,-.3444,10.7202;2.2517,-.3321,10.2534;1.0359,.3924,9.1774;-4.715,-1.7808,5.5612;-5.0243,-1.5,6.5953;-2.8696,-.5075,6.1656;-2.1981,.303,5.857;-5.4182,1.1793,10.1588;-6.0812,.4891,9.6131;-6.0404,1.8503,10.7757;-4.7974,.5707,10.8399;-4.5424,1.9834,9.2015;-5.1763,2.6196,8.5553;-3.9056,2.6774,9.7793;-3.6175,1.1287,8.3171;-3.053,.4267,8.9537;-2.8968,1.7866,7.803;-4.4126,.3522,7.2878;-5.0883,-.6636,7.65;-4.8419,1.0102,6.4972;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263660978418</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">0.002652235247 0.000332365569 0.033249492036 0.008430492905</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="135">-0.114595815 -0.000412060 0.000027522 0.000208644 0.000272768 0.000312466 0.000767020 0.001055937 0.001205355 0.001592624 0.001681487 0.002288381 0.002651882 0.002939936 0.003466640 0.004254579 0.004923712 0.005486749 0.006632904 0.007097279 0.008587171 0.011187451 0.013015235 0.014099196 0.016327763 0.018174002 0.019924596 0.024852732 0.027311099 0.028888373 0.029653947 0.033095717 0.033365959 0.034541597 0.034869158 0.039208904 0.042739378 0.043034427 0.045478970 0.046954914 0.048210064 0.052107248 0.052947792 0.053405586 0.053548373 0.056907895 0.060650266 0.061267995 0.063534355 0.064572901 0.068624470 0.072608797 0.073613385 0.073933125 0.075906007 0.078573017 0.079819884 0.080054317 0.081586969 0.085206763 0.091021965 0.096512483 0.099603942 0.102313844 0.109341846 0.109488136 0.112473890 0.112816877 0.113981156 0.127266717 0.131677957 0.133669748 0.137006281 0.139185012 0.144097392 0.147774539 0.150450688 0.156975183 0.159726095 0.161378771 0.163556193 0.172980705 0.176031966 0.180827628 0.194958612 0.204306503 0.208099926 0.220592933 0.229305326 0.234381817 0.250610571 0.274308895 0.278172543 0.307227709 0.340870774 0.377670858 0.397943141 0.426898216 0.483600587 0.514774286 0.539934931 0.583761026 0.606611478 0.621446717 0.629084328 0.703672745 0.740425129 0.751104498 0.758656828 0.767756698 0.774406031 0.783792918 0.785976626 0.788130764 0.795813086 0.798058521 0.802167849 0.828813576 0.832254524 0.835698091 0.839875744 0.848152356 0.856829538 0.880018884 0.889324217 0.896749811 0.902672741 0.908850903 0.921465403 0.926177001 0.932425888 0.936605792 1.068512404 1.093203404 1.276568813</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.87666258" y3="-1.50737776" z3="0.22281802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.84261028" y3="-1.89299878" z3="0.21140672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.06399545" y3="-1.01645844" z3="-0.74712417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.55541953" y3="-2.37483669" z3="0.29949439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.08640562" y3="-0.53885264" z3="1.38410743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.11817749" y3="-0.13780373" z3="1.35451985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.41472575" y3="0.33267464" z3="1.26451639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.83973377" y3="-1.18153562" z3="2.74825383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.80980328" y3="-1.58125181" z3="2.78874267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.51748967" y3="-2.04226037" z3="2.88605564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.04444494" y3="-0.20363747" z3="3.91368546">
                           <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="-3.34699212" y3="0.64673567" z3="3.82067658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.85175183" y3="-0.88361729" z3="5.23915677">
                           <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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.38438521" y3="-2.09478083" z3="8.70494299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.42719829" y3="-3.12250851" z3="8.29887326">
                           <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="1.04644601" y3="-1.80354349" z3="9.16503706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.72711785" y3="-1.86344021" z3="8.29511471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36313894" y3="-2.60563695" z3="9.85560938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.22371655" y3="-0.45265677" z3="9.85649161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.72822167" y3="-1.77841559" z3="5.56794916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.03377319" y3="-1.49693314" z3="6.60280113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.87943431" y3="-0.50683186" z3="6.16579646">
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                        </atom>
                        <atom elementType="H" id="a34" x3="-2.20805553" y3="0.30292526" z3="5.85478714">
                           <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>
                        <atom elementType="H" id="a37" x3="-6.03205316" y3="1.85593396" z3="10.78641677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.78754936" y3="0.57753202" z3="10.84742152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.54077152" y3="1.98769191" z3="9.20549604">
                           <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="a41" x3="-3.90189259" y3="2.68293594" z3="9.77945127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.61939057" y3="1.13208638" z3="8.31821649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.05273322" y3="0.430414" z3="8.95332521">
                           <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="a45" x3="-4.41849417" y3="0.35517013" z3="7.29232981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.09351747" y3="-0.65993028" z3="7.65747449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.84986412" y3="1.01271319" z3="6.50253706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.8767,-1.5074,.2228;-2.8426,-1.893,.2114;-4.064,-1.0165,-.7471;-4.5554,-2.3748,.2995;-4.0864,-.5389,1.3841;-5.1182,-.1378,1.3545;-3.4147,.3327,1.2645;-3.8397,-1.1815,2.7483;-2.8098,-1.5813,2.7887;-4.5175,-2.0423,2.8861;-4.0444,-.2036,3.9137;-5.078,.1913,3.8788;-3.347,.6467,3.8207;-3.8518,-.8836,5.2392;-2.3169,-1.5099,7.1561;-2.277,-2.5055,6.6763;-3.0051,-1.6347,8.0129;-.9232,-1.127,7.6526;-.9558,-.1027,8.0659;-.2238,-1.0898,6.7949;-.3844,-2.0948,8.7049;-.4272,-3.1225,8.2989;-1.0599,-2.0855,9.5821;1.0464,-1.8035,9.165;1.7271,-1.8634,8.2951;1.3631,-2.6056,9.8556;1.2237,-.4527,9.8565;.5288,-.3507,10.7099;2.2505,-.3368,10.2443;1.0347,.39,9.1689;-4.7282,-1.7784,5.5679;-5.0338,-1.4969,6.6028;-2.8794,-.5068,6.1658;-2.2081,.3029,5.8548;-5.4118,1.1844,10.1679;-6.0765,.4928,9.6261;-6.0321,1.8559,10.7864;-4.7875,.5775,10.8474;-4.5408,1.9877,9.2055;-5.1779,2.6225,8.5611;-3.9019,2.6829,9.7795;-3.6194,1.1321,8.3182;-3.0527,.4304,8.9533;-2.9004,1.7894,7.801;-4.4185,.3552,7.2923;-5.0935,-.6599,7.6575;-4.8499,1.0127,6.5025;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263660880784</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">0.002393228622 0.000327615630 0.029325496585 0.008415362544</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="135">-0.114596108 -0.000505019 0.000090839 0.000209124 0.000277509 0.000319357 0.000772931 0.001055704 0.001205989 0.001596827 0.001676588 0.002287784 0.002651108 0.002967175 0.003464728 0.004261921 0.004935287 0.005492284 0.006634921 0.007097892 0.008589580 0.011187557 0.013017726 0.014101857 0.016327934 0.018174510 0.019929455 0.024879659 0.027311965 0.029224148 0.029654179 0.033096183 0.033366953 0.034555196 0.034869319 0.039215220 0.042818110 0.043165959 0.045508753 0.046955248 0.048210312 0.052108954 0.052950582 0.053439823 0.053550290 0.056908616 0.060651687 0.061274252 0.063537822 0.064578398 0.068624708 0.072608982 0.073613621 0.073934475 0.075909339 0.078573238 0.079820755 0.080054354 0.081587974 0.085208869 0.091027341 0.096512826 0.099603970 0.102314551 0.109351422 0.109492508 0.112497728 0.112820419 0.113981797 0.127266957 0.131688130 0.133670282 0.137007192 0.139185387 0.144099504 0.147776087 0.150451147 0.156981897 0.159731737 0.161386016 0.163560210 0.172982309 0.176034074 0.180881327 0.194972803 0.204308261 0.208101313 0.220632485 0.229331146 0.234439814 0.250616216 0.274311093 0.278190688 0.307235594 0.340939540 0.377682582 0.397944479 0.426907325 0.483646643 0.514775278 0.539936166 0.584587619 0.606645410 0.621691808 0.629210180 0.703784519 0.740425193 0.751108702 0.758667295 0.767757638 0.774406949 0.783920774 0.785992040 0.788132065 0.795813119 0.798060833 0.802170114 0.828841019 0.832267197 0.835701466 0.839881193 0.848155796 0.856829628 0.880021790 0.889337269 0.896750990 0.902694150 0.908851032 0.921465602 0.926178884 0.932426475 0.936606325 1.068524584 1.093204222 1.276570163</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.8523585" y3="-1.50809304" z3="0.22946598">
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                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81395587" y3="-1.88728342" z3="0.21813391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.04302257" y3="-1.02294173" z3="-0.74318066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.52609403" y3="-2.38016006" z3="0.30828788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.07506021" y3="-0.53913725" z3="1.38755972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.10814863" y3="-0.14923876" z3="1.34772189">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-3.41084662" y3="0.33732709" z3="1.27109361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.8340565" y3="-1.17954943" z3="2.75344779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.80159912" y3="-1.57679539" z3="2.79939846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.50965777" y3="-2.04377983" z3="2.88626795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.0533227" y3="-0.20288899" z3="3.91693275">
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a13" x3="-3.36499828" y3="0.65380927" z3="3.82733459">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.3247028" y3="-1.50757217" z3="7.1582722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92860827" y3="-1.12714631" z3="7.64913574">
                           <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="-0.23232595" y3="-1.09182808" z3="6.78879969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.38841554" y3="-2.09563629" z3="8.70046683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.43738234" y3="-3.12392682" z3="8.29606969">
                           <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="1.0462022" y3="-1.81014064" z3="9.15385394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.72409692" y3="-1.87934642" z3="8.28152981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36054373" y3="-2.61044006" z3="9.84833946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.2343361" y3="-0.4561113" z3="9.83713778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.54449007" y3="-0.34545336" z3="10.69332567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.26342199" y3="-0.34420881" z3="10.21902605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.0471864" y3="0.38400159" z3="9.14615916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.73779166" y3="-1.77613473" z3="5.57283856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.04163423" y3="-1.49525431" z3="6.60795784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.88842634" y3="-0.50446422" z3="6.16889389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.21729003" y3="0.30504729" z3="5.85676512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.41239217" y3="1.1859982" z3="10.17506543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.07679469" y3="0.49210891" z3="9.63572435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03267999" y3="1.85664553" z3="10.79440399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.78486872" y3="0.58140665" z3="10.85362297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.54586068" y3="1.9903215" z3="9.20946264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.18621871" y3="2.62336259" z3="8.56650073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.90669249" y3="2.68732117" z3="9.78096883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.62548546" y3="1.13586933" z3="8.32006527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.05601542" y3="0.43522377" z3="8.95378174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.90882833" y3="1.79405669" z3="7.80074397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.42600382" y3="0.35764745" z3="7.29625045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.100035" y3="-0.65749796" z3="7.66314522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.85890603" y3="1.01447365" z3="6.5067456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.8524,-1.5081,.2295;-2.814,-1.8873,.2181;-4.043,-1.0229,-.7432;-4.5261,-2.3802,.3083;-4.0751,-.5391,1.3876;-5.1081,-.1492,1.3477;-3.4108,.3373,1.2711;-3.8341,-1.1795,2.7534;-2.8016,-1.5768,2.7994;-4.5097,-2.0438,2.8863;-4.0533,-.2029,3.9169;-5.0891,.1796,3.8742;-3.365,.6538,3.8273;-3.8616,-.8814,5.2432;-2.3247,-1.5076,7.1583;-2.2888,-2.5038,6.6797;-3.0098,-1.6301,8.0178;-.9286,-1.1271,7.6491;-.9577,-.1025,8.0621;-.2323,-1.0918,6.7888;-.3884,-2.0956,8.7005;-.4374,-3.1239,8.2961;-1.0604,-2.082,9.5809;1.0462,-1.8101,9.1539;1.7241,-1.8793,8.2815;1.3605,-2.6104,9.8483;1.2343,-.4561,9.8371;.5445,-.3455,10.6933;2.2634,-.3442,10.219;1.0472,.384,9.1462;-4.7378,-1.7761,5.5728;-5.0416,-1.4953,6.608;-2.8884,-.5045,6.1689;-2.2173,.305,5.8568;-5.4124,1.186,10.1751;-6.0768,.4921,9.6357;-6.0327,1.8566,10.7944;-4.7849,.5814,10.8536;-4.5459,1.9903,9.2095;-5.1862,2.6234,8.5665;-3.9067,2.6873,9.781;-3.6255,1.1359,8.3201;-3.056,.4352,8.9538;-2.9088,1.7941,7.8007;-4.426,.3576,7.2963;-5.1,-.6575,7.6631;-4.8589,1.0145,6.5067;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263658991166</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">0.002279128114 0.000304995969 0.032786148294 0.008412711268</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="135">-0.114596170 -0.000231253 0.000096588 0.000209210 0.000277273 0.000321320 0.000781359 0.001057079 0.001205776 0.001597096 0.001679530 0.002288296 0.002652485 0.002993731 0.003465007 0.004278546 0.004945293 0.005495798 0.006638116 0.007098080 0.008591003 0.011187614 0.013018178 0.014104581 0.016329422 0.018177580 0.019938268 0.024891666 0.027312651 0.029445855 0.029654452 0.033096355 0.033367964 0.034563809 0.034869357 0.039219848 0.042841974 0.043296675 0.045536344 0.046955544 0.048210471 0.052111273 0.052950492 0.053454764 0.053550966 0.056910361 0.060652904 0.061275812 0.063538568 0.064580064 0.068624719 0.072609353 0.073613956 0.073936486 0.075912509 0.078574013 0.079821703 0.080055387 0.081589148 0.085210106 0.091030739 0.096512986 0.099604064 0.102315889 0.109360420 0.109494610 0.112525679 0.112824843 0.113981991 0.127266925 0.131693665 0.133670811 0.137007153 0.139185675 0.144099494 0.147776830 0.150451819 0.156988913 0.159736859 0.161386315 0.163567889 0.172988719 0.176035702 0.180926065 0.194973476 0.204311837 0.208101536 0.220639013 0.229332893 0.234463954 0.250635191 0.274317522 0.278194943 0.307259504 0.341012788 0.377688634 0.397945443 0.426909428 0.483699141 0.514776435 0.539936411 0.585344929 0.606653950 0.621899150 0.629328421 0.703892340 0.740425412 0.751121867 0.758673161 0.767762897 0.774407488 0.784052223 0.785995748 0.788132615 0.795813123 0.798061285 0.802170145 0.828856900 0.832279266 0.835702296 0.839887022 0.848160831 0.856829684 0.880032192 0.889350684 0.896751530 0.902695927 0.908851100 0.921466341 0.926182298 0.932426825 0.936606751 1.068529797 1.093206013 1.276570216</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.82760708" y3="-1.51032882" z3="0.2330563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.78711674" y3="-1.8803293" z3="0.23528426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.01023642" y3="-1.0243228" z3="-0.74037778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.49374522" y3="-2.38823949" z3="0.30249732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.06885293" y3="-0.54354005" z3="1.38958316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.10673156" y3="-0.16137555" z3="1.34537486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.41156985" y3="0.33944947" z3="1.27726008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.82912923" y3="-1.17994548" z3="2.75786218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.79259499" y3="-1.5615702" z3="2.81240122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.49351044" y3="-2.05268947" z3="2.88728854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.06715857" y3="-0.20487312" z3="3.9195807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.10775785" y3="0.16830598" z3="3.87287432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38589271" y3="0.659007" z3="3.83309456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.87375251" y3="-0.88090727" z3="5.24679989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33270709" y3="-1.50679335" z3="7.158561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.29950844" y3="-2.50349988" z3="6.68073414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.0155913" y3="-1.62752923" z3="8.02019419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93458907" y3="-1.12796662" z3="7.6448203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.96085046" y3="-0.10319769" z3="8.05751343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24127509" y3="-1.09378795" z3="6.78205796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.3915225" y3="-2.0969563" z3="8.6940676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.44358331" y3="-3.12513042" z3="8.29002144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.05908648" y3="-2.08260585" z3="9.57734027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04510418" y3="-1.8129234" z3="9.14055666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.71741311" y3="-1.88038808" z3="8.26489337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36282013" y3="-2.61431542" z3="9.83119251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.23737657" y3="-0.46041545" z3="9.82483674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.5505297" y3="-0.34996805" z3="10.68372371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.26822552" y3="-0.34974562" z3="10.20329535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.04815205" y3="0.38042216" z3="9.13520742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.74975448" y3="-1.77478389" z3="5.57934747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.05063162" y3="-1.49311071" z3="6.61510153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.89810191" y3="-0.50378507" z3="6.16974936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.22726584" y3="0.3051948" z3="5.85553731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.40798873" y3="1.19046255" z3="10.18272702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.07407927" y3="0.49566957" z3="9.64661815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02625028" y3="1.86155844" z3="10.8035893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.77768588" y3="0.58692809" z3="10.85966839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.5453702" y3="1.99399858" z3="9.21296951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.18832145" y3="2.62616314" z3="8.57173361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.90421627" y3="2.69177945" z3="9.78131783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.62816853" y3="1.13876399" z3="8.32105807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.05665768" y3="0.43856653" z3="8.95344025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.91314156" y3="1.79642501" z3="7.79881479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.43223568" y3="0.35993191" z3="7.30042509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.10563215" y3="-0.65454726" z3="7.6701117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.8672339" y3="1.01628242" z3="6.51154675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.8276,-1.5103,.2331;-2.7871,-1.8803,.2353;-4.0102,-1.0243,-.7404;-4.4937,-2.3882,.3025;-4.0689,-.5435,1.3896;-5.1067,-.1614,1.3454;-3.4116,.3394,1.2773;-3.8291,-1.1799,2.7579;-2.7926,-1.5616,2.8124;-4.4935,-2.0527,2.8873;-4.0672,-.2049,3.9196;-5.1078,.1683,3.8729;-3.3859,.659,3.8331;-3.8738,-.8809,5.2468;-2.3327,-1.5068,7.1586;-2.2995,-2.5035,6.6807;-3.0156,-1.6275,8.0202;-.9346,-1.128,7.6448;-.9609,-.1032,8.0575;-.2413,-1.0938,6.7821;-.3915,-2.097,8.6941;-.4436,-3.1251,8.29;-1.0591,-2.0826,9.5773;1.0451,-1.8129,9.1406;1.7174,-1.8804,8.2649;1.3628,-2.6143,9.8312;1.2374,-.4604,9.8248;.5505,-.35,10.6837;2.2682,-.3497,10.2033;1.0482,.3804,9.1352;-4.7498,-1.7748,5.5793;-5.0506,-1.4931,6.6151;-2.8981,-.5038,6.1697;-2.2273,.3052,5.8555;-5.408,1.1905,10.1827;-6.0741,.4957,9.6466;-6.0263,1.8616,10.8036;-4.7777,.5869,10.8597;-4.5454,1.994,9.213;-5.1883,2.6262,8.5717;-3.9042,2.6918,9.7813;-3.6282,1.1388,8.3211;-3.0567,.4386,8.9534;-2.9131,1.7964,7.7988;-4.4322,.3599,7.3004;-5.1056,-.6545,7.6701;-4.8672,1.0163,6.5115;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263658796644</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">0.001292568232 0.000208904656 0.030325558597 0.008369863230</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="135">-0.114596302 -0.000095565 0.000081570 0.000209104 0.000277543 0.000320516 0.000784826 0.001057897 0.001205872 0.001597191 0.001678817 0.002289758 0.002653812 0.003015674 0.003465615 0.004286678 0.004949211 0.005497384 0.006640445 0.007099219 0.008591106 0.011188238 0.013018652 0.014107418 0.016330058 0.018182278 0.019948270 0.024896280 0.027313191 0.029533826 0.029655888 0.033097866 0.033368511 0.034567116 0.034869366 0.039221621 0.042847553 0.043362990 0.045552279 0.046955578 0.048210601 0.052112352 0.052950837 0.053470743 0.053552392 0.056911779 0.060653252 0.061277260 0.063539482 0.064586454 0.068624780 0.072609864 0.073614394 0.073938404 0.075913643 0.078574759 0.079823989 0.080057835 0.081590002 0.085211004 0.091032391 0.096512970 0.099604213 0.102316650 0.109363245 0.109494804 0.112539665 0.112827044 0.113981988 0.127267058 0.131696305 0.133670843 0.137007204 0.139185912 0.144099540 0.147777050 0.150452506 0.157002123 0.159739389 0.161387813 0.163570382 0.172997066 0.176036100 0.180938255 0.194974017 0.204316344 0.208101890 0.220665255 0.229349626 0.234516018 0.250637656 0.274318517 0.278213008 0.307262245 0.341041886 0.377688750 0.397945905 0.426910209 0.483719226 0.514776543 0.539944353 0.585640721 0.606654744 0.622015929 0.629403685 0.703970068 0.740425467 0.751128277 0.758674609 0.767767530 0.774410029 0.784122775 0.785996431 0.788132846 0.795813189 0.798061385 0.802172095 0.828875629 0.832285895 0.835703661 0.839888813 0.848162343 0.856829775 0.880038856 0.889351794 0.896763175 0.902700863 0.908851271 0.921466389 0.926186882 0.932429547 0.936614131 1.068537226 1.093207688 1.276570803</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.85153595" y3="-1.50795724" z3="0.22836295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81267937" y3="-1.88301831" z3="0.22081402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.04056198" y3="-1.02107202" z3="-0.74346615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.52156907" y3="-2.38258702" z3="0.30358564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.07883782" y3="-0.54087052" z3="1.38713559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.11423058" y3="-0.15342098" z3="1.34941324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.41752624" y3="0.33830592" z3="1.27100807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.83416491" y3="-1.18022245" z3="2.75305659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.80021094" y3="-1.57047102" z3="2.79962202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.50447724" y3="-2.04786187" z3="2.8864684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.05707616" y3="-0.20452925" z3="3.91673076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.09440492" y3="0.17655826" z3="3.87508463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.37004104" y3="0.65393226" z3="3.82729884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.86328118" y3="-0.88263377" z3="5.24291457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.3243562" y3="-1.50869895" z3="7.15639294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.28764653" y3="-2.50478592" z3="6.67754588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.00969725" y3="-1.63171776" z3="8.01569682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92860606" y3="-1.12764222" z3="7.64776608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.95829429" y3="-0.10335365" z3="8.06129874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23224887" y3="-1.09135483" z3="6.78757595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.38760832" y3="-2.09648949" z3="8.6981986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.43342917" y3="-3.12408406" z3="8.29197008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.06035774" y3="-2.0862991" z3="9.57768307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0453487" y3="-1.80780757" z3="9.15372567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.72329675" y3="-1.86974521" z3="8.28168305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36251365" y3="-2.61011481" z3="9.84391568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.22778747" y3="-0.45675996" z3="9.8436805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.53638643" y3="-0.35280805" z3="10.69958344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.25614945" y3="-0.34271804" z3="10.22750455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.03800537" y3="0.38580772" z3="9.15635446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.73922848" y3="-1.77707286" z3="5.57407264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.04198334" y3="-1.49536811" z3="6.60945162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.88874512" y3="-0.50569291" z3="6.16711359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.21777065" y3="0.30360081" z3="5.85404439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.40793119" y3="1.18854739" z3="10.17533724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.07349015" y3="0.49502332" z3="9.63696002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02700486" y3="1.86020356" z3="10.79478122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.78048241" y3="0.58371101" z3="10.85373298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.54136377" y3="1.99137032" z3="9.20855323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.18155247" y3="2.62469894" z3="8.56572614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.90099258" y3="2.68802289" z3="9.77912926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.62261862" y3="1.13538798" z3="8.31896334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.05353207" y3="0.43446536" z3="8.95270153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.90559026" y3="1.79247955" z3="7.79878061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.42473781" y3="0.35739443" z3="7.29622625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.09886504" y3="-0.65728156" z3="7.66414744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.8582412" y3="1.01426706" z3="6.50702565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.8515,-1.508,.2284;-2.8127,-1.883,.2208;-4.0406,-1.0211,-.7435;-4.5216,-2.3826,.3036;-4.0788,-.5409,1.3871;-5.1142,-.1534,1.3494;-3.4175,.3383,1.271;-3.8342,-1.1802,2.7531;-2.8002,-1.5705,2.7996;-4.5045,-2.0479,2.8865;-4.0571,-.2045,3.9167;-5.0944,.1766,3.8751;-3.37,.6539,3.8273;-3.8633,-.8826,5.2429;-2.3244,-1.5087,7.1564;-2.2876,-2.5048,6.6775;-3.0097,-1.6317,8.0157;-.9286,-1.1276,7.6478;-.9583,-.1034,8.0613;-.2322,-1.0914,6.7876;-.3876,-2.0965,8.6982;-.4334,-3.1241,8.292;-1.0604,-2.0863,9.5777;1.0453,-1.8078,9.1537;1.7233,-1.8697,8.2817;1.3625,-2.6101,9.8439;1.2278,-.4568,9.8437;.5364,-.3528,10.6996;2.2561,-.3427,10.2275;1.038,.3858,9.1564;-4.7392,-1.7771,5.5741;-5.042,-1.4954,6.6095;-2.8887,-.5057,6.1671;-2.2178,.3036,5.854;-5.4079,1.1885,10.1753;-6.0735,.495,9.637;-6.027,1.8602,10.7948;-4.7805,.5837,10.8537;-4.5414,1.9914,9.2086;-5.1816,2.6247,8.5657;-3.901,2.688,9.7791;-3.6226,1.1354,8.319;-3.0535,.4345,8.9527;-2.9056,1.7925,7.7988;-4.4247,.3574,7.2962;-5.0989,-.6573,7.6641;-4.8582,1.0143,6.507;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263664853101</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">0.000265973799 0.000046545435 0.025293676135 0.008447192039</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001691895978 0.001127930652</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.114596038 -0.000235383 0.000041657 0.000209346 0.000274132 0.000310330 0.000776916 0.001054725 0.001204853 0.001596112 0.001658053 0.002278246 0.002647936 0.003020130 0.003459965 0.004302958 0.004955322 0.005499019 0.006645711 0.007100564 0.008589554 0.011188468 0.013018090 0.014110877 0.016332266 0.018187478 0.019962788 0.024903574 0.027313072 0.029646492 0.029725685 0.033102581 0.033369578 0.034573352 0.034869333 0.039224702 0.042859305 0.043502430 0.045584646 0.046955571 0.048210793 0.052115320 0.052951748 0.053491483 0.053555536 0.056913206 0.060654897 0.061279499 0.063541066 0.064591617 0.068624815 0.072610493 0.073615725 0.073942810 0.075919129 0.078577007 0.079824666 0.080060565 0.081592087 0.085211965 0.091034979 0.096512947 0.099604324 0.102319382 0.109370187 0.109496934 0.112570918 0.112832151 0.113981907 0.127267035 0.131700991 0.133672603 0.137007304 0.139185991 0.144101167 0.147780592 0.150454800 0.157017234 0.159744492 0.161389876 0.163578707 0.173013169 0.176037429 0.180978024 0.194980275 0.204328118 0.208103040 0.220692151 0.229374190 0.234583168 0.250662279 0.274326044 0.278237597 0.307287521 0.341101567 0.377706625 0.397947488 0.426912247 0.483773924 0.514777321 0.539951126 0.586163415 0.606662609 0.622186129 0.629517524 0.704075197 0.740425699 0.751148140 0.758692333 0.767782663 0.774414847 0.784240653 0.786002610 0.788133136 0.795813506 0.798061602 0.802174777 0.828894237 0.832292735 0.835704302 0.839892022 0.848171554 0.856829981 0.880050063 0.889358804 0.896773363 0.902714432 0.908851381 0.921466978 0.926192623 0.932432429 0.936620052 1.068545420 1.093210321 1.276571786</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.84398897" y3="-1.50675709" z3="0.22847459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.80031158" y3="-1.86959555" z3="0.22118357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.0380429" y3="-1.02198538" z3="-0.74351398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.50429864" y3="-2.38936226" z3="0.3027167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.08463588" y3="-0.54311613" z3="1.38746898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.12427254" y3="-0.16922911" z3="1.34751988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.43408767" y3="0.34428862" z3="1.27296333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.83443201" y3="-1.18066145" z3="2.75314935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.79617707" y3="-1.56139393" z3="2.79971386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.49647709" y3="-2.05529943" z3="2.88529261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.06829368" y3="-0.2075121" z3="3.91696204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.10872373" y3="0.16325337" z3="3.87323825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38914284" y3="0.6571741" z3="3.82898533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.87049199" y3="-0.88479522" z3="5.24287355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.32426959" y3="-1.51162944" z3="7.14991158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.28577123" y3="-2.50696176" z3="6.66961152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.0089216" y3="-1.63708137" z3="8.00938391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92909531" y3="-1.12857021" z3="7.64153985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.96111548" y3="-0.10575583" z3="8.05836367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23305735" y3="-1.0878865" z3="6.7813128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.38552255" y3="-2.0994626" z3="8.68866255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.42171856" y3="-3.12496554" z3="8.27599793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.06271543" y3="-2.09951839" z3="9.56505192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04305909" y3="-1.80252905" z3="9.15336969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.72610691" y3="-1.84931791" z3="8.28357582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36445674" y3="-2.60928452" z3="9.83703206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.20963023" y3="-0.45715291" z3="9.85911564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.51509416" y3="-0.37051576" z3="10.71459317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.23580751" y3="-0.33683911" z3="10.24674533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.01271169" y3="0.39152059" z3="9.1812314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.74591341" y3="-1.77829855" z3="5.57797996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.044542" y3="-1.49553259" z3="6.61415643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.89156236" y3="-0.50848841" z3="6.1626915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.22111661" y3="0.2999683" z3="5.84634457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.39535972" y3="1.19579226" z3="10.17805963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.06460509" y3="0.50368324" z3="9.64238339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.01062786" y3="1.87034432" z3="10.79816363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.76813497" y3="0.58983772" z3="10.85568901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.52863295" y3="1.9944177" z3="9.20792173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.16834171" y3="2.62907987" z3="8.56590691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88440239" y3="2.68967004" z3="9.77590043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.61507213" y3="1.13417624" z3="8.31711976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.04673402" y3="0.43214474" z3="8.95028082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.89723226" y3="1.78826419" z3="7.79426464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.42229175" y3="0.35716644" z3="7.2976227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.09649641" y3="-0.65638927" z3="7.66846229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.85772109" y3="1.0144429" z3="6.50987752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.844,-1.5068,.2285;-2.8003,-1.8696,.2212;-4.038,-1.022,-.7435;-4.5043,-2.3894,.3027;-4.0846,-.5431,1.3875;-5.1243,-.1692,1.3475;-3.4341,.3443,1.273;-3.8344,-1.1807,2.7531;-2.7962,-1.5614,2.7997;-4.4965,-2.0553,2.8853;-4.0683,-.2075,3.917;-5.1087,.1633,3.8732;-3.3891,.6572,3.829;-3.8705,-.8848,5.2429;-2.3243,-1.5116,7.1499;-2.2858,-2.507,6.6696;-3.0089,-1.6371,8.0094;-.9291,-1.1286,7.6415;-.9611,-.1058,8.0584;-.2331,-1.0879,6.7813;-.3855,-2.0995,8.6887;-.4217,-3.125,8.276;-1.0627,-2.0995,9.5651;1.0431,-1.8025,9.1534;1.7261,-1.8493,8.2836;1.3645,-2.6093,9.837;1.2096,-.4572,9.8591;.5151,-.3705,10.7146;2.2358,-.3368,10.2467;1.0127,.3915,9.1812;-4.7459,-1.7783,5.578;-5.0445,-1.4955,6.6142;-2.8916,-.5085,6.1627;-2.2211,.3,5.8463;-5.3954,1.1958,10.1781;-6.0646,.5037,9.6424;-6.0106,1.8703,10.7982;-4.7681,.5898,10.8557;-4.5286,1.9944,9.2079;-5.1683,2.6291,8.5659;-3.8844,2.6897,9.7759;-3.6151,1.1342,8.3171;-3.0467,.4321,8.9503;-2.8972,1.7883,7.7943;-4.4223,.3572,7.2976;-5.0965,-.6564,7.6685;-4.8577,1.0144,6.5099;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263663517091</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">0.001063155225 0.000161971127 0.034127778145 0.008460704014</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="135">-0.114596422 -0.000056209 0.000108659 0.000206315 0.000256211 0.000303936 0.000745598 0.001057238 0.001206009 0.001586789 0.001626241 0.002277460 0.002637725 0.003016110 0.003461597 0.004303371 0.004955683 0.005498920 0.006648333 0.007101830 0.008587994 0.011190893 0.013017773 0.014113476 0.016334610 0.018190649 0.019972189 0.024904857 0.027313173 0.029646682 0.029751023 0.033107846 0.033369913 0.034573508 0.034869314 0.039226595 0.042863042 0.043544129 0.045594413 0.046956148 0.048210804 0.052116714 0.052952142 0.053511170 0.053561042 0.056917660 0.060655655 0.061280454 0.063544083 0.064595708 0.068624671 0.072611220 0.073615166 0.073946983 0.075919248 0.078579197 0.079826077 0.080064817 0.081591981 0.085213930 0.091036848 0.096512913 0.099604349 0.102320305 0.109374991 0.109498288 0.112587829 0.112835708 0.113981951 0.127268720 0.131702360 0.133674762 0.137008821 0.139186145 0.144105905 0.147781758 0.150455882 0.157039381 0.159744922 0.161390655 0.163580086 0.173020902 0.176037791 0.180990325 0.194993173 0.204386288 0.208105959 0.220700524 0.229388781 0.234645531 0.250695095 0.274332607 0.278263755 0.307334966 0.341112173 0.377740084 0.397949800 0.426934506 0.483790485 0.514777598 0.539954164 0.586411658 0.606679578 0.622243637 0.629551693 0.704108909 0.740425881 0.751154232 0.758721476 0.767790226 0.774421921 0.784294370 0.786017836 0.788133977 0.795815288 0.798063210 0.802196754 0.828920505 0.832295461 0.835719063 0.839893238 0.848176717 0.856830473 0.880071234 0.889426448 0.896778404 0.902719659 0.908851632 0.921470694 0.926205511 0.932432380 0.936646361 1.068546503 1.093214160 1.276572758</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.86989699" y3="-1.50427581" z3="0.22329762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.8304054" y3="-1.8780023" z3="0.20825912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.06593986" y3="-1.01656951" z3="-0.74687387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.53842641" y3="-2.37980009" z3="0.30175701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.09138281" y3="-0.53913827" z3="1.38487689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.1272229" y3="-0.15283086" z3="1.35328827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.43163903" y3="0.34084251" z3="1.26637814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.83864288" y3="-1.1804632" z3="2.74838121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.80424485" y3="-1.5712319" z3="2.78804179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.50840401" y3="-2.04827139" z3="2.8843779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.0549778" y3="-0.20623415" z3="3.91452457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.09183981" y3="0.17642182" z3="3.8774116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.3671462" y3="0.65139148" z3="3.82368308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.85779714" y3="-0.8862873" z3="5.23923514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.3163592" y3="-1.51295994" z3="7.15043198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.27494525" y3="-2.50795118" z3="6.66969863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.00385531" y3="-1.63975827" z3="8.00743583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.923411" y3="-1.12843421" z3="7.64710323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.95741144" y3="-0.10452392" z3="8.06111573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22373448" y3="-1.08980082" z3="6.78969534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.3841077" y3="-2.09658109" z3="8.69913005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.42010979" y3="-3.12333928" z3="8.28967507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.06381573" y3="-2.09314524" z3="9.57342755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0433101" y3="-1.79976252" z3="9.16690951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.72819904" y3="-1.85010762" z3="8.29927809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36202262" y3="-2.60443762" z3="9.85391501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.20976823" y3="-0.45237033" z3="9.86830201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.5146861" y3="-0.36245709" z3="10.72255435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.23547569" y3="-0.33131136" z3="10.25653659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.01404444" y3="0.39397155" z3="9.18751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.73312394" y3="-1.78095" z3="5.57143907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.03528824" y3="-1.49851119" z3="6.60707218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.8815997" y3="-0.50989711" z3="6.1618781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.21099039" y3="0.29939447" z3="5.848028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.40129392" y3="1.19086704" z3="10.16917849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.06924657" y3="0.50055149" z3="9.62964983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.01822793" y3="1.86522393" z3="10.78782637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.77772467" y3="0.58292453" z3="10.84835164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.5295375" y3="1.98995126" z3="9.20401483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.16579877" y3="2.62604435" z3="8.56003201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88723431" y3="2.68383125" z3="9.7757843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.61272041" y3="1.13018691" z3="8.31613189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.04683103" y3="0.42771077" z3="8.95098048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.89290971" y3="1.78458533" z3="7.79642007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.41618089" y3="0.35379292" z3="7.29325904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.09099491" y3="-0.66048229" z3="7.66116202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.84957134" y3="1.01153151" z3="6.50478607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.8699,-1.5043,.2233;-2.8304,-1.878,.2083;-4.0659,-1.0166,-.7469;-4.5384,-2.3798,.3018;-4.0914,-.5391,1.3849;-5.1272,-.1528,1.3533;-3.4316,.3408,1.2664;-3.8386,-1.1805,2.7484;-2.8042,-1.5712,2.788;-4.5084,-2.0483,2.8844;-4.055,-.2062,3.9145;-5.0918,.1764,3.8774;-3.3671,.6514,3.8237;-3.8578,-.8863,5.2392;-2.3164,-1.513,7.1504;-2.2749,-2.508,6.6697;-3.0039,-1.6398,8.0074;-.9234,-1.1284,7.6471;-.9574,-.1045,8.0611;-.2237,-1.0898,6.7897;-.3841,-2.0966,8.6991;-.4201,-3.1233,8.2897;-1.0638,-2.0931,9.5734;1.0433,-1.7998,9.1669;1.7282,-1.8501,8.2993;1.362,-2.6044,9.8539;1.2098,-.4524,9.8683;.5147,-.3625,10.7226;2.2355,-.3313,10.2565;1.014,.394,9.1875;-4.7331,-1.781,5.5714;-5.0353,-1.4985,6.6071;-2.8816,-.5099,6.1619;-2.211,.2994,5.848;-5.4013,1.1909,10.1692;-6.0692,.5006,9.6296;-6.0182,1.8652,10.7878;-4.7777,.5829,10.8484;-4.5295,1.99,9.204;-5.1658,2.626,8.56;-3.8872,2.6838,9.7758;-3.6127,1.1302,8.3161;-3.0468,.4277,8.951;-2.8929,1.7846,7.7964;-4.4162,.3538,7.2933;-5.091,-.6605,7.6612;-4.8496,1.0115,6.5048;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263666994595</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">0.000245687353 0.000062745022 0.035125298371 0.008385846910</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001831596106 0.001221064071</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.114596149 0.000032696 0.000057837 0.000207280 0.000232524 0.000317154 0.000749343 0.001061229 0.001203245 0.001588663 0.001656580 0.002287705 0.002629460 0.002997207 0.003502900 0.004290298 0.004952811 0.005502198 0.006649905 0.007107368 0.008587486 0.011190307 0.013019488 0.014115087 0.016333880 0.018189023 0.019971485 0.024904369 0.027313117 0.029647537 0.029772725 0.033115455 0.033370036 0.034574759 0.034869420 0.039226868 0.042868909 0.043571786 0.045597338 0.046956358 0.048210863 0.052116665 0.052949192 0.053511280 0.053560605 0.056919425 0.060656293 0.061284113 0.063555524 0.064605796 0.068624904 0.072611040 0.073616274 0.073948868 0.075923171 0.078580166 0.079825994 0.080064607 0.081592543 0.085213835 0.091037926 0.096513292 0.099604501 0.102320278 0.109375856 0.109503890 0.112595017 0.112836910 0.113982386 0.127268836 0.131705128 0.133676873 0.137010088 0.139185979 0.144111318 0.147786931 0.150460062 0.157040107 0.159750135 0.161395992 0.163589494 0.173035272 0.176039099 0.181028147 0.195013372 0.204400999 0.208106855 0.220739767 0.229412839 0.234691606 0.250703163 0.274332007 0.278280844 0.307339336 0.341144926 0.377790273 0.397956280 0.426971914 0.483844061 0.514778234 0.539965077 0.586518058 0.606727936 0.622273314 0.629572820 0.704128024 0.740425965 0.751158368 0.758781269 0.767804816 0.774421903 0.784325096 0.786044202 0.788135093 0.795816375 0.798067212 0.802211659 0.828935615 0.832297146 0.835720264 0.839898361 0.848180664 0.856831381 0.880075733 0.889458501 0.896785283 0.902731085 0.908851602 0.921471691 0.926209209 0.932439070 0.936670503 1.068551244 1.093216250 1.276573281</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.89607782" y3="-1.50370455" z3="0.21858901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.86085574" y3="-1.88854188" z3="0.19620332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.09383835" y3="-1.01367012" z3="-0.749875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.57355171" y3="-2.3721529" z3="0.30178737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.09864089" y3="-0.53619473" z3="1.38178377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.13059059" y3="-0.13878271" z3="1.35778285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.43018922" y3="0.33673047" z3="1.25846945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.84292582" y3="-1.18035425" z3="2.7434045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.81226772" y3="-1.58129652" z3="2.77602042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.52043375" y3="-2.04141866" z3="2.88392177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.04165521" y3="-0.20442387" z3="3.91128036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.07470019" y3="0.189475" z3="3.87989904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.34542179" y3="0.64613179" z3="3.81715249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.84536652" y3="-0.88666416" z3="5.23511833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.26431678" y3="-2.50828592" z3="6.6689584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.99895515" y3="-1.64185295" z3="8.00481549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91779522" y3="-1.12777741" z3="7.652084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.95424715" y3="-0.10390409" z3="8.06583493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21502168" y3="-1.08852378" z3="6.79728377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.38138348" y3="-2.09507726" z3="8.70620142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.41449108" y3="-3.12191764" z3="8.29676332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.0644698" y3="-2.09244288" z3="9.57782827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04381174" y3="-1.79614712" z3="9.17960952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.73221539" y3="-1.84571451" z3="8.31479451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36082063" y3="-2.60017004" z3="9.86795393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.20563539" y3="-0.44833051" z3="9.88128153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.5049835" y3="-0.3580672" z3="10.7314242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.22918277" y3="-0.32657944" z3="10.27583613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.01364834" y3="0.39752096" z3="9.19853073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.72094103" y3="-1.78207201" z3="5.56463077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.02637878" y3="-1.49989152" z3="6.5996834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.8716336" y3="-0.51046436" z3="6.16046413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.20055524" y3="0.29935511" z3="5.84898662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.40423831" y3="1.18555977" z3="10.16209428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.07020974" y3="0.495639" z3="9.61960881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02340359" y3="1.85908655" z3="10.77942434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.78277692" y3="0.57707159" z3="10.8426869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.52949273" y3="1.98590883" z3="9.20066675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.16377936" y3="2.62254827" z3="8.55530242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88922259" y3="2.6793069" z3="9.77530206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.60959029" y3="1.12729789" z3="8.31483534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.04566627" y3="0.42426265" z3="8.95080517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.88821321" y3="1.78237533" z3="7.79813736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.40966965" y3="0.35183532" z3="7.28864494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.08543368" y3="-0.66289519" z3="7.65361287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.84079506" y3="1.01022937" z3="6.49946027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.8961,-1.5037,.2186;-2.8609,-1.8885,.1962;-4.0938,-1.0137,-.7499;-4.5736,-2.3722,.3018;-4.0986,-.5362,1.3818;-5.1306,-.1388,1.3578;-3.4302,.3367,1.2585;-3.8429,-1.1804,2.7434;-2.8123,-1.5813,2.776;-4.5204,-2.0414,2.8839;-4.0417,-.2044,3.9113;-5.0747,.1895,3.8799;-3.3454,.6461,3.8172;-3.8454,-.8867,5.2351;-2.3086,-1.5137,7.1503;-2.2643,-2.5083,6.669;-2.999,-1.6419,8.0048;-.9178,-1.1278,7.6521;-.9542,-.1039,8.0658;-.215,-1.0885,6.7973;-.3814,-2.0951,8.7062;-.4145,-3.1219,8.2968;-1.0645,-2.0924,9.5778;1.0438,-1.7961,9.1796;1.7322,-1.8457,8.3148;1.3608,-2.6002,9.868;1.2056,-.4483,9.8813;.505,-.3581,10.7314;2.2292,-.3266,10.2758;1.0136,.3975,9.1985;-4.7209,-1.7821,5.5646;-5.0264,-1.4999,6.5997;-2.8716,-.5105,6.1605;-2.2006,.2994,5.849;-5.4042,1.1856,10.1621;-6.0702,.4956,9.6196;-6.0234,1.8591,10.7794;-4.7828,.5771,10.8427;-4.5295,1.9859,9.2007;-5.1638,2.6225,8.5553;-3.8892,2.6793,9.7753;-3.6096,1.1273,8.3148;-3.0457,.4243,8.9508;-2.8882,1.7824,7.7981;-4.4097,.3518,7.2886;-5.0854,-.6629,7.6536;-4.8408,1.0102,6.4995;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263668168061</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">0.000318803501 0.000061377877 0.008077485179 0.002497670153</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="135">-0.114595907 0.000032365 0.000065300 0.000199218 0.000227043 0.000333657 0.000841807 0.001058166 0.001201077 0.001588012 0.001646129 0.002264038 0.002608926 0.002932044 0.003514008 0.004265353 0.004947782 0.005502974 0.006650926 0.007108575 0.008587599 0.011192379 0.013021177 0.014118223 0.016334230 0.018188328 0.019970450 0.024906705 0.027313341 0.029649906 0.029808143 0.033116221 0.033370009 0.034576537 0.034869731 0.039228046 0.042871054 0.043590257 0.045602975 0.046956578 0.048210760 0.052116677 0.052949142 0.053509347 0.053560254 0.056918398 0.060656620 0.061282690 0.063565332 0.064610526 0.068626116 0.072610232 0.073616576 0.073954558 0.075924817 0.078579765 0.079826066 0.080065000 0.081592612 0.085212973 0.091037828 0.096513579 0.099604462 0.102320639 0.109378740 0.109505613 0.112597972 0.112838559 0.113982654 0.127269529 0.131712097 0.133676067 0.137011155 0.139186400 0.144112445 0.147788553 0.150460884 0.157040482 0.159752146 0.161397495 0.163592438 0.173039818 0.176039582 0.181041221 0.195022715 0.204410931 0.208107521 0.220738186 0.229378174 0.234695136 0.250688383 0.274331948 0.278278548 0.307336107 0.341182735 0.377796008 0.397956827 0.426975542 0.483854494 0.514778640 0.539969908 0.586609007 0.606732247 0.622292359 0.629583369 0.704136074 0.740425931 0.751159543 0.758794079 0.767805311 0.774422050 0.784333221 0.786078296 0.788135466 0.795816448 0.798067699 0.802217565 0.828931591 0.832297082 0.835722405 0.839898867 0.848185317 0.856831488 0.880076184 0.889478184 0.896789356 0.902730263 0.908851622 0.921471582 0.926208939 0.932439051 0.936671273 1.068552016 1.093216249 1.276573387</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.90117615" y3="-1.50387502" z3="0.21832638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.86763343" y3="-1.89270904" z3="0.19460163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.09832902" y3="-1.01316216" z3="-0.74999097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.5816292" y3="-2.36956898" z3="0.30258858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.0983308" y3="-0.5356435" z3="1.38158978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.12858342" y3="-0.13379777" z3="1.35888263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.42657215" y3="0.33440779" z3="1.25729968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.84373906" y3="-1.18063083" z3="2.74303478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.81497365" y3="-1.58587321" z3="2.77462753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.52459369" y3="-2.03864918" z3="2.88467563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.03690999" y3="-0.20376272" z3="3.91072555">
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a13" x3="-3.33757406" y3="0.64394849" z3="3.81540415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.84179558" y3="-0.88609737" z3="5.23472469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.30737366" y3="-1.51236535" z3="7.15189653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.26331952" y3="-2.50713243" z3="6.67093294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.99802957" y3="-1.64009133" z3="8.00621898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91664199" y3="-1.12689917" z3="7.65408388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.95290475" y3="-0.10302032" z3="8.06790847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21362196" y3="-1.08782105" z3="6.79947426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.38092881" y3="-2.0945517" z3="8.70830513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.41552397" y3="-3.12147399" z3="8.29922259">
                           <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="1.04488778" y3="-1.79748886" z3="9.18090352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.7329613" y3="-1.84963762" z3="8.31598701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36057746" y3="-2.60107821" z3="9.87041681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.20940829" y3="-0.44892521" z3="9.88040407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.50929924" y3="-0.3560399" z3="10.73048152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.23316095" y3="-0.3285182" z3="10.27443082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.01890673" y3="0.39620726" z3="9.19647448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.71733247" y3="-1.78197247" z3="5.56304121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.02413584" y3="-1.50018428" z3="6.59773675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.86965578" y3="-0.50931836" z3="6.16151562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.19857483" y3="0.30086306" z3="5.851008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.40751231" y3="1.18341401" z3="10.16069285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.07174586" y3="0.49215779" z3="9.61781797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02841866" y3="1.8558513" z3="10.77745521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.7853931" y3="0.57621698" z3="10.84182623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.5335944" y3="1.98527616" z3="9.19981406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.16861932" y3="2.62073838" z3="8.55402279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.89497362" y3="2.67985513" z3="9.77481713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.61160443" y3="1.12824826" z3="8.31460246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.04712514" y3="0.42594357" z3="8.9508855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.89079978" y3="1.78449697" z3="7.79862561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.40966312" y3="0.35190886" z3="7.28753764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.08505385" y3="-0.663353" z3="7.65176159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.84038526" y3="1.00983764" z3="6.49776348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.9012,-1.5039,.2183;-2.8676,-1.8927,.1946;-4.0983,-1.0132,-.75;-4.5816,-2.3696,.3026;-4.0983,-.5356,1.3816;-5.1286,-.1338,1.3589;-3.4266,.3344,1.2573;-3.8437,-1.1806,2.743;-2.815,-1.5859,2.7746;-4.5246,-2.0386,2.8847;-4.0369,-.2038,3.9107;-5.0683,.1944,3.8806;-3.3376,.6439,3.8154;-3.8418,-.8861,5.2347;-2.3074,-1.5124,7.1519;-2.2633,-2.5071,6.6709;-2.998,-1.6401,8.0062;-.9166,-1.1269,7.6541;-.9529,-.103,8.0679;-.2136,-1.0878,6.7995;-.3809,-2.0946,8.7083;-.4155,-3.1215,8.2992;-1.0636,-2.0908,9.5802;1.0449,-1.7975,9.1809;1.733,-1.8496,8.316;1.3606,-2.6011,9.8704;1.2094,-.4489,9.8804;.5093,-.356,10.7305;2.2332,-.3285,10.2744;1.0189,.3962,9.1965;-4.7173,-1.782,5.563;-5.0241,-1.5002,6.5977;-2.8697,-.5093,6.1615;-2.1986,.3009,5.851;-5.4075,1.1834,10.1607;-6.0717,.4922,9.6178;-6.0284,1.8559,10.7775;-4.7854,.5762,10.8418;-4.5336,1.9853,9.1998;-5.1686,2.6207,8.554;-3.895,2.6799,9.7748;-3.6116,1.1282,8.3146;-3.0471,.4259,8.9509;-2.8908,1.7845,7.7986;-4.4097,.3519,7.2875;-5.0851,-.6634,7.6518;-4.8404,1.0098,6.4978;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263668404069</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">0.000120735513 0.000021813997 0.015858225897 0.003588925413</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003727155232 0.002484770155</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.114595887 -0.000092901 0.000120787 0.000180924 0.000222310 0.000350332 0.000869623 0.001059027 0.001202762 0.001589529 0.001625453 0.002253053 0.002601220 0.002918375 0.003514593 0.004259127 0.004943964 0.005503733 0.006650654 0.007113091 0.008587026 0.011193189 0.013022353 0.014120409 0.016334787 0.018187914 0.019970358 0.024908325 0.027314017 0.029652855 0.029856114 0.033116644 0.033370194 0.034577566 0.034870014 0.039228614 0.042874753 0.043621991 0.045616615 0.046957167 0.048210730 0.052117961 0.052949250 0.053509376 0.053559582 0.056918131 0.060658224 0.061283081 0.063570544 0.064614115 0.068627174 0.072609641 0.073617343 0.073957107 0.075926977 0.078579888 0.079824472 0.080065400 0.081592600 0.085212211 0.091039172 0.096513819 0.099604456 0.102320692 0.109380229 0.109507654 0.112601349 0.112839135 0.113982849 0.127269995 0.131716771 0.133675797 0.137011338 0.139186571 0.144111433 0.147788013 0.150461069 0.157041085 0.159753642 0.161398747 0.163594517 0.173040722 0.176040070 0.181048389 0.195025735 0.204414562 0.208109260 0.220747704 0.229373985 0.234697631 0.250684733 0.274339230 0.278278315 0.307338061 0.341215779 0.377798263 0.397957185 0.426983131 0.483858509 0.514778755 0.539974085 0.586714875 0.606743925 0.622327001 0.629606893 0.704157492 0.740426458 0.751159498 0.758798225 0.767805501 0.774422254 0.784354947 0.786085109 0.788135717 0.795816476 0.798068731 0.802220444 0.828939448 0.832297781 0.835723192 0.839899026 0.848190405 0.856834677 0.880078534 0.889485415 0.896789116 0.902729159 0.908852003 0.921472332 0.926209706 0.932439274 0.936671516 1.068552768 1.093216404 1.276573546</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.9114073" y3="-1.50381391" z3="0.21682047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.88023103" y3="-1.89936965" z3="0.19142327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.10695006" y3="-1.01207255" z3="-0.75123759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.59748742" y3="-2.36526346" z3="0.30226918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.10088582" y3="-0.53416019" z3="1.38028883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.12922169" y3="-0.12771589" z3="1.35982139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.42528574" y3="0.33272872" z3="1.2541231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.84583992" y3="-1.18036054" z3="2.74102462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.8181553" y3="-1.58942478" z3="2.76999927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.52938617" y3="-2.03621842" z3="2.8837858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.03341579" y3="-0.20328143" z3="3.90957044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.06378594" y3="0.19799007" z3="3.88169172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.33190766" y3="0.64253832" z3="3.81324963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.83788812" y3="-0.88667191" z3="5.23302449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.30394752" y3="-1.51316073" z3="7.1505365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.25805296" y3="-2.50749014" z3="6.66882941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.99567765" y3="-1.64230447" z3="8.00377371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91439577" y3="-1.12648862" z3="7.65502936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.95230937" y3="-0.1027861" z3="8.06916322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21009307" y3="-1.08642294" z3="6.8015479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.3794308" y3="-2.09399124" z3="8.70977473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.41133029" y3="-3.12071646" z3="8.29990096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.06413" y3="-2.0919672" z3="9.58013105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0446871" y3="-1.7947518" z3="9.18598939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.7348177" y3="-1.84417337" z3="8.32257187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36044257" y3="-2.5987551" z3="9.87497007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.20477628" y3="-0.44686253" z3="9.88795252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.50201564" y3="-0.35648712" z3="10.73627799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.22724678" y3="-0.32511829" z3="10.28506163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.01456701" y3="0.39895702" z3="9.20464704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.71327815" y3="-1.78289359" z3="5.56081618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.0207289" y3="-1.50123466" z3="6.59548795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.86606403" y3="-0.51000305" z3="6.16018613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.19506947" y3="0.30040674" z3="5.85009394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.40701903" y3="1.18207172" z3="10.15809008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.07132184" y3="0.49162291" z3="9.61417914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02798588" y3="1.85474109" z3="10.77452103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.78613133" y3="0.57395957" z3="10.83961719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53135862" y3="1.98370646" z3="9.19849933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.16515521" y3="2.62000648" z3="8.5522476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.89274632" y3="2.67750064" z3="9.77453393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.60907804" y3="1.12636339" z3="8.31392421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.04560014" y3="0.42356517" z3="8.9505618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.88742176" y3="1.7823325" z3="7.79875764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.40665511" y3="0.35062765" z3="7.28602157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.08228453" y3="-0.66476394" z3="7.6494741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.83692337" y3="1.0089429" z3="6.49632806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.9114,-1.5038,.2168;-2.8802,-1.8994,.1914;-4.107,-1.0121,-.7512;-4.5975,-2.3653,.3023;-4.1009,-.5342,1.3803;-5.1292,-.1277,1.3598;-3.4253,.3327,1.2541;-3.8458,-1.1804,2.741;-2.8182,-1.5894,2.77;-4.5294,-2.0362,2.8838;-4.0334,-.2033,3.9096;-5.0638,.198,3.8817;-3.3319,.6425,3.8132;-3.8379,-.8867,5.233;-2.3039,-1.5132,7.1505;-2.2581,-2.5075,6.6688;-2.9957,-1.6423,8.0038;-.9144,-1.1265,7.655;-.9523,-.1028,8.0692;-.2101,-1.0864,6.8015;-.3794,-2.094,8.7098;-.4113,-3.1207,8.2999;-1.0641,-2.092,9.5801;1.0447,-1.7948,9.186;1.7348,-1.8442,8.3226;1.3604,-2.5988,9.875;1.2048,-.4469,9.888;.502,-.3565,10.7363;2.2272,-.3251,10.2851;1.0146,.399,9.2046;-4.7133,-1.7829,5.5608;-5.0207,-1.5012,6.5955;-2.8661,-.51,6.1602;-2.1951,.3004,5.8501;-5.407,1.1821,10.1581;-6.0713,.4916,9.6142;-6.028,1.8547,10.7745;-4.7861,.574,10.8396;-4.5314,1.9837,9.1985;-5.1652,2.62,8.5522;-3.8927,2.6775,9.7745;-3.6091,1.1264,8.3139;-3.0456,.4236,8.9506;-2.8874,1.7823,7.7988;-4.4067,.3506,7.286;-5.0823,-.6648,7.6495;-4.8369,1.0089,6.4963;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263668405542</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">0.000353602489 0.000059299422 0.019358400947 0.005127731963</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="135">-0.114595881 0.000002718 0.000114447 0.000169139 0.000222011 0.000348529 0.000723929 0.001048786 0.001195160 0.001553518 0.001605341 0.002205737 0.002559103 0.002881739 0.003518693 0.004177944 0.004933760 0.005503804 0.006650776 0.007108261 0.008586825 0.011194515 0.013023667 0.014123749 0.016334786 0.018188758 0.019971206 0.024911834 0.027315389 0.029655811 0.029914358 0.033117583 0.033370322 0.034579758 0.034870851 0.039231030 0.042883737 0.043685431 0.045632572 0.046957525 0.048210844 0.052118657 0.052952539 0.053522244 0.053572427 0.056917447 0.060659786 0.061287478 0.063587006 0.064628163 0.068630423 0.072610086 0.073617243 0.073964338 0.075925797 0.078579812 0.079828904 0.080067063 0.081592194 0.085212748 0.091043062 0.096514039 0.099604558 0.102322637 0.109384207 0.109508761 0.112605427 0.112841549 0.113983750 0.127270696 0.131722903 0.133675873 0.137011165 0.139186888 0.144115881 0.147787437 0.150461586 0.157042873 0.159754984 0.161405851 0.163595068 0.173048898 0.176040515 0.181062708 0.195026298 0.204430392 0.208108360 0.220792080 0.229390292 0.234705407 0.250685688 0.274341324 0.278278321 0.307351609 0.341248464 0.377799404 0.397958258 0.426997425 0.483859447 0.514778821 0.539991260 0.586919816 0.606784021 0.622379211 0.629643111 0.704183133 0.740427402 0.751163282 0.758802910 0.767806201 0.774424173 0.784389754 0.786099239 0.788135995 0.795816493 0.798069070 0.802221863 0.828957829 0.832304109 0.835723996 0.839899575 0.848192797 0.856836968 0.880080451 0.889547526 0.896790960 0.902726042 0.908852270 0.921472503 0.926209793 0.932438890 0.936669544 1.068555306 1.093216603 1.276573680</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.92705985" y3="-1.50343997" z3="0.21398372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.89829812" y3="-1.90420232" z3="0.18330289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.12498016" y3="-1.01022441" z3="-0.75298745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.61684582" y3="-2.36113587" z3="0.30268141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.10525824" y3="-0.53330662" z3="1.37871551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.13121567" y3="-0.12007838" z3="1.36332464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.42491978" y3="0.32934877" z3="1.24974592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.84834105" y3="-1.18118148" z3="2.73833883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.82323043" y3="-1.59578311" z3="2.76376521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.53626427" y3="-2.03293258" z3="2.88391507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.02581476" y3="-0.2029699" z3="3.90731013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.05369437" y3="0.20455825" z3="3.88245583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.31956835" y3="0.63861634" z3="3.80860126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.83077918" y3="-0.88689255" z3="5.23056583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29924953" y3="-1.51305514" z3="7.1501487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.25209024" y3="-2.50728717" z3="6.66837268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.99234704" y3="-1.6426512" z3="8.00222397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91074533" y3="-1.12586821" z3="7.65716769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.95008676" y3="-0.10262825" z3="8.07221855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.20498985" y3="-1.08444886" z3="6.80491993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.37684908" y3="-2.09402865" z3="8.7118394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.40513665" y3="-3.12004117" z3="8.29990347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.06435133" y3="-2.09519043" z3="9.58005931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04516368" y3="-1.7924262" z3="9.19326705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.7383273" y3="-1.83847298" z3="8.3319708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36054601" y3="-2.59711991" z3="9.88165834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.19991765" y3="-0.44569443" z3="9.89868628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.49450769" y3="-0.35892667" z3="10.74493855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.22076359" y3="-0.32240619" z3="10.2991578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.00991028" y3="0.40119821" z3="9.2169158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.70619541" y3="-1.78349506" z3="5.55718742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.01522892" y3="-1.50195347" z3="6.59147319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.86031426" y3="-0.50995342" z3="6.15908616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.18914449" y3="0.30073367" z3="5.85010448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.4068297" y3="1.1796018" z3="10.15473024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.06947853" y3="0.48798211" z3="9.61038536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02945316" y3="1.85148983" z3="10.77035872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.78566588" y3="0.57272841" z3="10.83700529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53151346" y3="1.98223565" z3="9.19578977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.16563436" y3="2.61748396" z3="8.54892199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.89444514" y3="2.67704107" z3="9.7722264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.60729056" y3="1.12592199" z3="8.31220556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.04414118" y3="0.42339715" z3="8.94940898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.88546759" y3="1.78259799" z3="7.79820036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.40285348" y3="0.34991562" z3="7.28300132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.07858029" y3="-0.66582328" z3="7.64534721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.83226798" y3="1.00810431" z3="6.49275228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.9271,-1.5034,.214;-2.8983,-1.9042,.1833;-4.125,-1.0102,-.753;-4.6168,-2.3611,.3027;-4.1053,-.5333,1.3787;-5.1312,-.1201,1.3633;-3.4249,.3293,1.2497;-3.8483,-1.1812,2.7383;-2.8232,-1.5958,2.7638;-4.5363,-2.0329,2.8839;-4.0258,-.203,3.9073;-5.0537,.2046,3.8825;-3.3196,.6386,3.8086;-3.8308,-.8869,5.2306;-2.2992,-1.5131,7.1501;-2.2521,-2.5073,6.6684;-2.9923,-1.6427,8.0022;-.9107,-1.1259,7.6572;-.9501,-.1026,8.0722;-.205,-1.0844,6.8049;-.3768,-2.094,8.7118;-.4051,-3.12,8.2999;-1.0644,-2.0952,9.5801;1.0452,-1.7924,9.1933;1.7383,-1.8385,8.332;1.3605,-2.5971,9.8817;1.1999,-.4457,9.8987;.4945,-.3589,10.7449;2.2208,-.3224,10.2992;1.0099,.4012,9.2169;-4.7062,-1.7835,5.5572;-5.0152,-1.502,6.5915;-2.8603,-.51,6.1591;-2.1891,.3007,5.8501;-5.4068,1.1796,10.1547;-6.0695,.488,9.6104;-6.0295,1.8515,10.7704;-4.7857,.5727,10.837;-4.5315,1.9822,9.1958;-5.1656,2.6175,8.5489;-3.8944,2.677,9.7722;-3.6073,1.1259,8.3122;-3.0441,.4234,8.9494;-2.8855,1.7826,7.7982;-4.4029,.3499,7.283;-5.0786,-.6658,7.6453;-4.8323,1.0081,6.4928;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263668160898</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">0.000258919955 0.000050874738 0.033722567210 0.007209056542</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001737988868 0.001158659245</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.114595978 -0.000016577 0.000030394 0.000078495 0.000230654 0.000374472 0.000526790 0.001054126 0.001199226 0.001535022 0.001603463 0.002139445 0.002508153 0.002854036 0.003534956 0.004073726 0.004927036 0.005504264 0.006650323 0.007103598 0.008586751 0.011196375 0.013025863 0.014128539 0.016335360 0.018191829 0.019972874 0.024919224 0.027316358 0.029658229 0.029959326 0.033118540 0.033370294 0.034580254 0.034871514 0.039232112 0.042889409 0.043739375 0.045652329 0.046957533 0.048210919 0.052119003 0.052955398 0.053524737 0.053577880 0.056918324 0.060661896 0.061283648 0.063587831 0.064622022 0.068635024 0.072614237 0.073618833 0.073993851 0.075924917 0.078580163 0.079828117 0.080070804 0.081591125 0.085211626 0.091047210 0.096514355 0.099605002 0.102323353 0.109383784 0.109510595 0.112603440 0.112840470 0.113984057 0.127271272 0.131723675 0.133676135 0.137011419 0.139188001 0.144121422 0.147787178 0.150461764 0.157043210 0.159754141 0.161413266 0.163600453 0.173056311 0.176040919 0.181078616 0.195022229 0.204445121 0.208107633 0.220791778 0.229354328 0.234629400 0.250663700 0.274344252 0.278265334 0.307347460 0.341305821 0.377798303 0.397958260 0.427003035 0.483860987 0.514778841 0.540001220 0.587111777 0.606798158 0.622428461 0.629674206 0.704199920 0.740426844 0.751164507 0.758804535 0.767807327 0.774424639 0.784410287 0.786101811 0.788136056 0.795816432 0.798069038 0.802222876 0.828971252 0.832308163 0.835728549 0.839900371 0.848196852 0.856834374 0.880079526 0.889463350 0.896781268 0.902705516 0.908852264 0.921472790 0.926210771 0.932438790 0.936667993 1.068552298 1.093216564 1.276574361</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.90675527" y3="-1.50122817" z3="0.21637618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.87164148" y3="-1.88537408" z3="0.18972241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.10851554" y3="-1.01040035" z3="-0.75095888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.58312326" y3="-2.36995306" z3="0.30160474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.10502727" y3="-0.53495315" z3="1.38110676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.13697805" y3="-0.13691206" z3="1.36137326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.43687757" y3="0.33787809" z3="1.25620649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.8448313" y3="-1.18039316" z3="2.74127826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.81460242" y3="-1.58184378" z3="2.7702847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.52231148" y3="-2.04098587" z3="2.88360918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.0388075" y3="-0.20520426" z3="3.91026985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.07111127" y3="0.19077299" z3="3.88170709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.34130659" y3="0.64412247" z3="3.81508722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.84105511" y3="-0.88847545" z3="5.23342114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.30414417" y3="-1.51535346" z3="7.1484695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.25819446" y3="-2.50964118" z3="6.66667163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.9954846" y3="-1.64471223" z3="8.00200761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91451469" y3="-1.12836378" z3="7.65262437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.95248009" y3="-0.10447624" z3="8.06621577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21015522" y3="-1.08872101" z3="6.79912905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.37949616" y3="-2.09525803" z3="8.70793915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.40883173" y3="-3.12188707" z3="8.2976353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.06568076" y3="-2.09478089" z3="9.57715025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04324575" y3="-1.79355141" z3="9.18680575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.73494228" y3="-1.84035089" z3="8.32441433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.35973782" y3="-2.59776708" z3="9.87534789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.19913994" y3="-0.44628509" z3="9.89091763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.49590139" y3="-0.35927214" z3="10.73903464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.22099685" y3="-0.32231264" z3="10.2886167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.00680683" y3="0.40012276" z3="9.20900192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.71615672" y3="-1.78433208" z3="5.56295191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.02197564" y3="-1.50194295" z3="6.59797559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.86719647" y3="-0.51223818" z3="6.15864355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.19635182" y3="0.29782845" z3="5.84731187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.40318893" y3="1.18617761" z3="10.15805878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.06952408" y3="0.49714789" z3="9.61485533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02216942" y3="1.86073984" z3="10.77442857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.78353123" y3="0.57683522" z3="10.83959181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.52596014" y3="1.98510464" z3="9.19766597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.15847703" y3="2.62248083" z3="8.55122437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88554317" y3="2.67776399" z3="9.77304509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.60591376" y3="1.12513131" z3="8.31332437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.04338422" y3="0.42181369" z3="8.95023495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.88336374" y3="1.7793038" z3="7.79712964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.40561858" y3="0.34981596" z3="7.28676117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.08142162" y3="-0.66499563" z3="7.65150732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.83655236" y3="1.0082631" z3="6.49757164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.9068,-1.5012,.2164;-2.8716,-1.8854,.1897;-4.1085,-1.0104,-.751;-4.5831,-2.37,.3016;-4.105,-.535,1.3811;-5.137,-.1369,1.3614;-3.4369,.3379,1.2562;-3.8448,-1.1804,2.7413;-2.8146,-1.5818,2.7703;-4.5223,-2.041,2.8836;-4.0388,-.2052,3.9103;-5.0711,.1908,3.8817;-3.3413,.6441,3.8151;-3.8411,-.8885,5.2334;-2.3041,-1.5154,7.1485;-2.2582,-2.5096,6.6667;-2.9955,-1.6447,8.002;-.9145,-1.1284,7.6526;-.9525,-.1045,8.0662;-.2102,-1.0887,6.7991;-.3795,-2.0953,8.7079;-.4088,-3.1219,8.2976;-1.0657,-2.0948,9.5772;1.0432,-1.7936,9.1868;1.7349,-1.8404,8.3244;1.3597,-2.5978,9.8753;1.1991,-.4463,9.8909;.4959,-.3593,10.739;2.221,-.3223,10.2886;1.0068,.4001,9.209;-4.7162,-1.7843,5.563;-5.022,-1.5019,6.598;-2.8672,-.5122,6.1586;-2.1964,.2978,5.8473;-5.4032,1.1862,10.1581;-6.0695,.4971,9.6149;-6.0222,1.8607,10.7744;-4.7835,.5768,10.8396;-4.526,1.9851,9.1977;-5.1585,2.6225,8.5512;-3.8855,2.6778,9.773;-3.6059,1.1251,8.3133;-3.0434,.4218,8.9502;-2.8834,1.7793,7.7971;-4.4056,.3498,7.2868;-5.0814,-.665,7.6515;-4.8366,1.0083,6.4976;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263667997552</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">0.000346157479 0.000054360360 0.025899245941 0.008337513661</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="135">-0.114596193 0.000000874 0.000071124 0.000115509 0.000225063 0.000368332 0.000691983 0.000984759 0.001190522 0.001515564 0.001557273 0.001873334 0.002462704 0.002782824 0.003547648 0.004035843 0.004917681 0.005512829 0.006650698 0.007113002 0.008587254 0.011195763 0.013032784 0.014134727 0.016335871 0.018194776 0.019976181 0.024919523 0.027318474 0.029658534 0.029966197 0.033118373 0.033370289 0.034580566 0.034872556 0.039233623 0.042895660 0.043758345 0.045658202 0.046958781 0.048210916 0.052118071 0.052956792 0.053525017 0.053580626 0.056918891 0.060666201 0.061281473 0.063605910 0.064653196 0.068637593 0.072614408 0.073620910 0.074011580 0.075928236 0.078585618 0.079838370 0.080077371 0.081590756 0.085212757 0.091050044 0.096515315 0.099605241 0.102324472 0.109386976 0.109512277 0.112605190 0.112842267 0.113984717 0.127271860 0.131726969 0.133676571 0.137010742 0.139188972 0.144127911 0.147792563 0.150463046 0.157045503 0.159753309 0.161428107 0.163600748 0.173067034 0.176041856 0.181106734 0.195015172 0.204486287 0.208108751 0.220873092 0.229387921 0.234577348 0.250671052 0.274344538 0.278247915 0.307368267 0.341375738 0.377795070 0.397959456 0.427014825 0.483867721 0.514779280 0.540020749 0.587201778 0.606815885 0.622442049 0.629680539 0.704213684 0.740427493 0.751177118 0.758804411 0.767809028 0.774427344 0.784427312 0.786119889 0.788136540 0.795816484 0.798068700 0.802219729 0.828999651 0.832310676 0.835731673 0.839900704 0.848199428 0.856835323 0.880081518 0.889486367 0.896791134 0.902697821 0.908852164 0.921472848 0.926211496 0.932444270 0.936659079 1.068554381 1.093217914 1.276575477</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.89381636" y3="-1.50942341" z3="0.22070999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.86315201" y3="-1.90599584" z3="0.20284874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.08261629" y3="-1.01930298" z3="-0.74962746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.58108098" y3="-2.36980611" z3="0.30372619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.08908325" y3="-0.53718402" z3="1.3810002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.11717882" y3="-0.12939403" z3="1.35451835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.41198076" y3="0.32885799" z3="1.25670807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.84173464" y3="-1.18051877" z3="2.74456796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.8133971" y3="-1.58643421" z3="2.78155861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.52382526" y3="-2.0379119" z3="2.88418444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.03969636" y3="-0.20211548" z3="3.91036357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.07183205" y3="0.19434027" z3="3.87742806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.34138346" y3="0.6466375" z3="3.81566981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.84603683" y3="-0.8828896" z3="5.23535456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.31141431" y3="-1.5093268" z3="7.15213955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.26915894" y3="-2.50428002" z3="6.6714016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.00089607" y3="-1.63614634" z3="8.00752154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91951144" y3="-1.12525505" z3="7.65204461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.95420208" y3="-0.10141745" z3="8.06624018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21798581" y3="-1.08655815" z3="6.7961569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.38280812" y3="-2.09386347" z3="8.70503358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.41965603" y3="-3.12070282" z3="8.29578138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.063706" y3="-2.08929553" z3="9.57846296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04448881" y3="-1.79898174" z3="9.17471786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.73072151" y3="-1.85177866" z3="8.308193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36061242" y3="-2.60336433" z3="9.86332132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.21226649" y3="-0.45084533" z3="9.87451868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.51507038" y3="-0.3579296" z3="10.72709919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.23745935" y3="-0.33135212" z3="10.26513522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.01990995" y3="0.39484188" z3="9.19165105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.72190304" y3="-1.77840065" z3="5.56380644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.02792709" y3="-1.49728157" z3="6.59867376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.87395203" y3="-0.50598094" z3="6.16219874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.20281283" y3="0.3040759" z3="5.85147257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.40499563" y3="1.17983899" z3="10.16702777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.06859951" y3="0.48663949" z3="9.62579144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02621791" y3="1.84982123" z3="10.78612663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.77864587" y3="0.57433461" z3="10.84591313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53672686" y3="1.98519892" z3="9.20380954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.17585459" y3="2.61907844" z3="8.56041391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.89842206" y3="2.68143666" z3="9.77722169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.61488703" y3="1.13148999" z3="8.31522292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.04734337" y3="0.42971603" z3="8.94939341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.8966876" y3="1.78992323" z3="7.7983308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.41353869" y3="0.35486073" z3="7.28881504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.0883439" y3="-0.66064876" z3="7.65338494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.84500199" y3="1.01263108" z3="6.49931939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.8938,-1.5094,.2207;-2.8632,-1.906,.2028;-4.0826,-1.0193,-.7496;-4.5811,-2.3698,.3037;-4.0891,-.5372,1.381;-5.1172,-.1294,1.3545;-3.412,.3289,1.2567;-3.8417,-1.1805,2.7446;-2.8134,-1.5864,2.7816;-4.5238,-2.0379,2.8842;-4.0397,-.2021,3.9104;-5.0718,.1943,3.8774;-3.3414,.6466,3.8157;-3.846,-.8829,5.2354;-2.3114,-1.5093,7.1521;-2.2692,-2.5043,6.6714;-3.0009,-1.6361,8.0075;-.9195,-1.1253,7.652;-.9542,-.1014,8.0662;-.218,-1.0866,6.7962;-.3828,-2.0939,8.705;-.4197,-3.1207,8.2958;-1.0637,-2.0893,9.5785;1.0445,-1.799,9.1747;1.7307,-1.8518,8.3082;1.3606,-2.6034,9.8633;1.2123,-.4508,9.8745;.5151,-.3579,10.7271;2.2375,-.3314,10.2651;1.0199,.3948,9.1917;-4.7219,-1.7784,5.5638;-5.0279,-1.4973,6.5987;-2.874,-.506,6.1622;-2.2028,.3041,5.8515;-5.405,1.1798,10.167;-6.0686,.4866,9.6258;-6.0262,1.8498,10.7861;-4.7786,.5743,10.8459;-4.5367,1.9852,9.2038;-5.1759,2.6191,8.5604;-3.8984,2.6814,9.7772;-3.6149,1.1315,8.3152;-3.0473,.4297,8.9494;-2.8967,1.7899,7.7983;-4.4135,.3549,7.2888;-5.0883,-.6606,7.6534;-4.845,1.0126,6.4993;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263667619494</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">0.000384370944 0.000070393027 0.039731167675 0.008850178709</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="135">-0.114596208 -0.000020732 0.000105032 0.000187332 0.000239426 0.000366192 0.000689558 0.000989959 0.001191791 0.001518350 0.001562451 0.001854290 0.002448678 0.002782996 0.003533919 0.004014986 0.004915009 0.005505290 0.006649236 0.007111459 0.008585652 0.011194998 0.013032244 0.014132900 0.016336087 0.018193416 0.019977306 0.024926423 0.027318550 0.029658897 0.030055157 0.033119006 0.033370823 0.034587481 0.034872396 0.039235087 0.042894986 0.043806369 0.045681296 0.046959213 0.048211009 0.052118358 0.052956957 0.053528707 0.053588800 0.056918630 0.060665943 0.061285459 0.063607347 0.064656412 0.068636755 0.072614056 0.073621240 0.074012632 0.075929456 0.078584291 0.079838353 0.080078093 0.081591635 0.085214477 0.091051106 0.096515221 0.099605092 0.102324413 0.109389803 0.109514600 0.112615038 0.112845491 0.113984805 0.127272361 0.131731037 0.133677816 0.137010726 0.139189204 0.144128207 0.147792736 0.150463180 0.157049221 0.159754758 0.161431485 0.163601903 0.173068684 0.176042656 0.181131442 0.195023628 0.204486467 0.208109764 0.220881946 0.229394694 0.234616132 0.250668404 0.274345932 0.278263269 0.307367873 0.341396515 0.377802613 0.397960160 0.427017753 0.483878644 0.514779600 0.540025859 0.587472063 0.606826480 0.622511725 0.629728641 0.704243981 0.740427603 0.751182601 0.758808134 0.767810042 0.774429957 0.784461302 0.786131390 0.788136981 0.795816581 0.798074922 0.802227703 0.829013431 0.832315788 0.835734845 0.839902774 0.848202114 0.856836046 0.880085299 0.889507119 0.896797035 0.902706261 0.908852476 0.921474081 0.926214328 0.932446077 0.936661776 1.068557121 1.093218259 1.276576463</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.87098427" y3="-1.50582316" z3="0.22345028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.83202781" y3="-1.8815854" z3="0.20845603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.06617397" y3="-1.01794627" z3="-0.74670525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.54134981" y3="-2.38030913" z3="0.30189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.09110414" y3="-0.5399559" z3="1.38469214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.12644682" y3="-0.15313011" z3="1.35283254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.43071713" y3="0.33943106" z3="1.26569443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.8386472" y3="-1.18100678" z3="2.74835122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.80436241" y3="-1.57253847" z3="2.78821014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.50901265" y3="-2.04848806" z3="2.88458306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.05447332" y3="-0.20607477" z3="3.91408925">
                           <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="-3.36652279" y3="0.65129167" z3="3.82280401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.85750263" y3="-0.88558812" z3="5.23914487">
                           <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="-3.00370488" y3="-1.63809222" z3="8.0080452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92319728" y3="-1.12778241" z3="7.64698245">
                           <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="-0.22446068" y3="-1.0866349" z3="6.78902764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.38219617" y3="-2.09812958" z3="8.69591799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.41567801" y3="-3.12358664" z3="8.28301034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.06224766" y3="-2.09922776" z3="9.56992322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04426923" y3="-1.79932564" z3="9.16547714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.72970091" y3="-1.84411884" z3="8.29801388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36479477" y3="-2.6059659" z3="9.84913309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.20667709" y3="-0.45436404" z3="9.87253465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.50808352" y3="-0.36844116" z3="10.72464958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.23093173" y3="-0.3334626" z3="10.26512282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.01244262" y3="0.39430703" z3="9.19402888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.73293709" y3="-1.78009374" z3="5.57148678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.03516078" y3="-1.4973901" z3="6.60706543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.88143476" y3="-0.50898302" z3="6.16187589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.21062969" y3="0.30010716" z3="5.84792475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.3990142" y3="1.19072445" z3="10.17063504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.06553231" y3="0.49782444" z3="9.63260922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.01724027" y3="1.86412542" z3="10.7890322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.77301719" y3="0.58547658" z3="10.85002883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53041311" y3="1.99095555" z3="9.20350638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.16901903" y3="2.62502027" z3="8.55980311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88885433" y3="2.68680401" z3="9.77374893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.61301657" y3="1.13228575" z3="8.31512157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.04600817" y3="0.43046465" z3="8.94970545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.89418014" y3="1.78741367" z3="7.79496312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.41620514" y3="0.35512862" z3="7.29260965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.09093233" y3="-0.65904432" z3="7.66093586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.84962716" y3="1.01240761" z3="6.5037242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.871,-1.5058,.2235;-2.832,-1.8816,.2085;-4.0662,-1.0179,-.7467;-4.5413,-2.3803,.3019;-4.0911,-.54,1.3847;-5.1264,-.1531,1.3528;-3.4307,.3394,1.2657;-3.8386,-1.181,2.7484;-2.8044,-1.5725,2.7882;-4.509,-2.0485,2.8846;-4.0545,-.2061,3.9141;-5.0911,.1766,3.8765;-3.3665,.6513,3.8228;-3.8575,-.8856,5.2391;-2.3164,-1.5119,7.1508;-2.2755,-2.5071,6.6704;-3.0037,-1.6381,8.008;-.9232,-1.1278,7.647;-.9573,-.1049,8.0635;-.2245,-1.0866,6.789;-.3822,-2.0981,8.6959;-.4157,-3.1236,8.283;-1.0622,-2.0992,9.5699;1.0443,-1.7993,9.1655;1.7297,-1.8441,8.298;1.3648,-2.606,9.8491;1.2067,-.4544,9.8725;.5081,-.3684,10.7246;2.2309,-.3335,10.2651;1.0124,.3943,9.194;-4.7329,-1.7801,5.5715;-5.0352,-1.4974,6.6071;-2.8814,-.509,6.1619;-2.2106,.3001,5.8479;-5.399,1.1907,10.1706;-6.0655,.4978,9.6326;-6.0172,1.8641,10.789;-4.773,.5855,10.85;-4.5304,1.991,9.2035;-5.169,2.625,8.5598;-3.8889,2.6868,9.7737;-3.613,1.1323,8.3151;-3.046,.4305,8.9497;-2.8942,1.7874,7.795;-4.4162,.3551,7.2926;-5.0909,-.659,7.6609;-4.8496,1.0124,6.5037;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263666756613</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">0.000766502275 0.000101788145 0.034038523989 0.008373151429</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="135">-0.114596564 0.000018909 0.000061751 0.000174727 0.000239937 0.000359938 0.000699079 0.000990232 0.001192170 0.001518092 0.001565291 0.001841740 0.002440815 0.002777129 0.003562765 0.004005397 0.004914982 0.005509624 0.006650461 0.007113750 0.008585684 0.011194998 0.013031188 0.014133169 0.016337813 0.018194589 0.019977590 0.024930926 0.027319459 0.029658804 0.030091990 0.033121582 0.033371304 0.034591864 0.034872502 0.039236422 0.042895527 0.043819606 0.045696532 0.046958680 0.048211056 0.052119620 0.052962088 0.053532584 0.053596455 0.056924897 0.060665886 0.061283975 0.063609310 0.064648765 0.068637210 0.072615784 0.073622785 0.074013181 0.075931866 0.078583762 0.079832227 0.080079811 0.081592320 0.085215383 0.091052245 0.096515073 0.099605262 0.102325413 0.109389025 0.109515206 0.112610553 0.112843590 0.113984932 0.127272272 0.131731379 0.133676925 0.137012094 0.139189384 0.144134893 0.147795031 0.150464715 0.157051999 0.159755992 0.161432712 0.163604107 0.173079581 0.176043160 0.181138773 0.195025908 0.204495612 0.208110884 0.220886158 0.229382325 0.234589195 0.250660356 0.274345922 0.278255068 0.307364232 0.341405320 0.377811415 0.397961802 0.427036539 0.483882900 0.514779392 0.540026674 0.587561885 0.606853937 0.622539444 0.629746526 0.704261285 0.740427688 0.751181878 0.758821795 0.767811272 0.774431312 0.784481586 0.786128985 0.788137275 0.795816851 0.798076263 0.802231597 0.829048315 0.832318395 0.835736953 0.839903488 0.848203196 0.856836455 0.880084806 0.889466872 0.896793064 0.902729919 0.908852693 0.921475290 0.926214980 0.932447236 0.936664513 1.068560055 1.093221515 1.276578108</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.89680476" y3="-1.5060499" z3="0.21910182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.86240352" y3="-1.89252194" z3="0.19743141">
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                        </atom>
                        <atom elementType="H" id="a3" x3="-4.09338224" y3="-1.01650351" z3="-0.74991805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.57538834" y3="-2.37318137" z3="0.3028477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.09817671" y3="-0.53754161" z3="1.3813235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.12947556" y3="-0.13865051" z3="1.35699237">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-3.42872904" y3="0.33427703" z3="1.25725915">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-3.84354085" y3="-1.18082256" z3="2.74354292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.8135117" y3="-1.5826133" z3="2.77688011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.52174223" y3="-2.04101944" z3="2.88463938">
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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">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.30824484" y3="-1.51224007" z3="7.14939031">
                           <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="-2.99834841" y3="-1.64074558" z3="8.00405343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91740299" y3="-1.12649416" z3="7.65107583">
                           <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="-0.21514342" y3="-1.08501874" z3="6.79595419">
                           <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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.73342669" y3="-1.83979246" z3="8.31392811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36263964" y3="-2.60172577" z3="9.8636402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.20221971" y3="-0.45035149" z3="9.88597719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.50112214" y3="-0.36572574" z3="10.73612208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.2251315" y3="-0.32761743" z3="10.28144756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.00833344" y3="0.39800918" z3="9.20701065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.72082821" y3="-1.78094702" z3="5.56453712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.02591356" y3="-1.49899014" z3="6.59959525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.87171219" y3="-0.50892353" z3="6.1599797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.20080789" y3="0.30096087" z3="5.84830159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.40227373" y3="1.18536803" z3="10.16343029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.06776481" y3="0.49428764" z3="9.62182529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02181082" y3="1.8582503" z3="10.78106062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.77929792" y3="0.57801637" z3="10.84369727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.52953877" y3="1.98658856" z3="9.20088964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.16529131" y3="2.62230111" z3="8.55601667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.88952587" y3="2.68091534" z3="9.77468752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.60952537" y3="1.12884202" z3="8.31434892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.04471106" y3="0.42611809" z3="8.94986802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.88894567" y3="1.78450575" z3="7.79731094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.40962588" y3="0.35299787" z3="7.28849423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.08492488" y3="-0.66194997" z3="7.65372852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.84122256" y3="1.01116081" z3="6.49941168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.8968,-1.506,.2191;-2.8624,-1.8925,.1974;-4.0934,-1.0165,-.7499;-4.5754,-2.3732,.3028;-4.0982,-.5375,1.3813;-5.1295,-.1387,1.357;-3.4287,.3343,1.2573;-3.8435,-1.1808,2.7435;-2.8135,-1.5826,2.7769;-4.5217,-2.041,2.8846;-4.0416,-.204,3.9105;-5.0743,.1905,3.879;-3.345,.646,3.8156;-3.8454,-.8855,5.2348;-2.3082,-1.5122,7.1494;-2.264,-2.5067,6.6678;-2.9983,-1.6407,8.0041;-.9174,-1.1265,7.6511;-.9542,-.1035,8.067;-.2151,-1.085,6.796;-.3798,-2.0959,8.7027;-.4104,-3.1215,8.2899;-1.0637,-2.0975,9.5737;1.0442,-1.7955,9.1784;1.7334,-1.8398,8.3139;1.3626,-2.6017,9.8636;1.2022,-.4504,9.886;.5011,-.3657,10.7361;2.2251,-.3276,10.2814;1.0083,.398,9.207;-4.7208,-1.7809,5.5645;-5.0259,-1.499,6.5996;-2.8717,-.5089,6.16;-2.2008,.301,5.8483;-5.4023,1.1854,10.1634;-6.0678,.4943,9.6218;-6.0218,1.8583,10.7811;-4.7793,.578,10.8437;-4.5295,1.9866,9.2009;-5.1653,2.6223,8.556;-3.8895,2.6809,9.7747;-3.6095,1.1288,8.3143;-3.0447,.4261,8.9499;-2.8889,1.7845,7.7973;-4.4096,.353,7.2885;-5.0849,-.6619,7.6537;-4.8412,1.0112,6.4994;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263668433329</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">0.000148040080 0.000026004369 0.020494517360 0.004429281050</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003039717350 0.002026478234</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.114596769 0.000028879 0.000091463 0.000169319 0.000244220 0.000359734 0.000692279 0.000993481 0.001188814 0.001512417 0.001551831 0.001793624 0.002426437 0.002767358 0.003555845 0.004000057 0.004912607 0.005507455 0.006650339 0.007116715 0.008586285 0.011193598 0.013028311 0.014129866 0.016337147 0.018193133 0.019977582 0.024930945 0.027318961 0.029658830 0.030093345 0.033122108 0.033371186 0.034592341 0.034872436 0.039236936 0.042896476 0.043825974 0.045697280 0.046958907 0.048211052 0.052119470 0.052961114 0.053532095 0.053592341 0.056925703 0.060665686 0.061283494 0.063609266 0.064649549 0.068637901 0.072615496 0.073623238 0.074015205 0.075932410 0.078584927 0.079830689 0.080079047 0.081592299 0.085215183 0.091052709 0.096515190 0.099605228 0.102325040 0.109390189 0.109515915 0.112614702 0.112844857 0.113984986 0.127272369 0.131732673 0.133676449 0.137012030 0.139189066 0.144136107 0.147797254 0.150465253 0.157051718 0.159756632 0.161434160 0.163604256 0.173083482 0.176043213 0.181141032 0.195030864 0.204498977 0.208110441 0.220883297 0.229370587 0.234586284 0.250652097 0.274345567 0.278256927 0.307363650 0.341408719 0.377813759 0.397961859 0.427045067 0.483884721 0.514779442 0.540034961 0.587582397 0.606862082 0.622540073 0.629746099 0.704260446 0.740427371 0.751180978 0.758824893 0.767811040 0.774431397 0.784485266 0.786131717 0.788137285 0.795816808 0.798076216 0.802232506 0.829054468 0.832318823 0.835737786 0.839903738 0.848204198 0.856835932 0.880085320 0.889481168 0.896787300 0.902727467 0.908852463 0.921474541 0.926215007 0.932445830 0.936663384 1.068559912 1.093221206 1.276577323</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.90981278" y3="-1.50531664" z3="0.21702002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.8787142" y3="-1.90089058" z3="0.19237775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.10487183" y3="-1.01388044" z3="-0.75133337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.59588285" y3="-2.36664684" z3="0.30246674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.0997482" y3="-0.53519252" z3="1.37999859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.1277978" y3="-0.12792106" z3="1.35848183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.42343958" y3="0.33115608" z3="1.25419164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.84639833" y3="-1.18106067" z3="2.74125217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.81913675" y3="-1.59074003" z3="2.77157653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.5306063" y3="-2.03634656" z3="2.88370774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.03440766" y3="-0.20332773" z3="3.90914138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.06467362" y3="0.1979623" z3="3.88059977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.33277063" y3="0.64232186" z3="3.81255242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.83917194" y3="-0.88602366" z3="5.23297507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.3046636" y3="-1.51259591" z3="7.15002883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.25913845" y3="-2.50697696" z3="6.66836278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.99602213" y3="-1.64153344" z3="8.00361028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91481235" y3="-1.12610876" z3="7.65383412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.95271892" y3="-0.10288645" z3="8.06912636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21118864" y3="-1.08486752" z3="6.7998439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.37860555" y3="-2.0946571" z3="8.70697666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.40860655" y3="-3.12063423" z3="8.29511195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.06358647" y3="-2.09546537" z3="9.57710421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.044822" y3="-1.7938284" z3="9.18427374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.73513058" y3="-1.8389361" z3="8.32078002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36231589" y3="-2.59931587" z3="9.87068684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.20186687" y3="-0.44793108" z3="9.89066555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.49924048" y3="-0.36218634" z3="10.73950036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.22414741" y3="-0.32504411" z3="10.2878314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.00937025" y3="0.39973989" z3="9.21036764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.71478814" y3="-1.78186022" z3="5.56117012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.02162866" y3="-1.50020057" z3="6.59593247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.86703084" y3="-0.50936933" z3="6.15984296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.19593047" y3="0.30080541" z3="5.84938674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.40449631" y3="1.18217738" z3="10.1599778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.0687067" y3="0.49090673" z3="9.61706664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02541546" y3="1.85441742" z3="10.77693807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.78217714" y3="0.57495884" z3="10.84094121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53079142" y3="1.98430611" z3="9.19909898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.16594705" y3="2.61987798" z3="8.55351786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.89207959" y3="2.67878439" z3="9.77414009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.60891379" y3="1.12743486" z3="8.31363191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.04471372" y3="0.42476378" z3="8.94975664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.88787489" y3="1.783684" z3="7.7979728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.40699675" y3="0.35159589" z3="7.28620586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.08255993" y3="-0.66366758" z3="7.65006029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.83755152" y3="1.00985642" z3="6.49659847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.9098,-1.5053,.217;-2.8787,-1.9009,.1924;-4.1049,-1.0139,-.7513;-4.5959,-2.3666,.3025;-4.0997,-.5352,1.38;-5.1278,-.1279,1.3585;-3.4234,.3312,1.2542;-3.8464,-1.1811,2.7413;-2.8191,-1.5907,2.7716;-4.5306,-2.0363,2.8837;-4.0344,-.2033,3.9091;-5.0647,.198,3.8806;-3.3328,.6423,3.8126;-3.8392,-.886,5.233;-2.3047,-1.5126,7.15;-2.2591,-2.507,6.6684;-2.996,-1.6415,8.0036;-.9148,-1.1261,7.6538;-.9527,-.1029,8.0691;-.2112,-1.0849,6.7998;-.3786,-2.0947,8.707;-.4086,-3.1206,8.2951;-1.0636,-2.0955,9.5771;1.0448,-1.7938,9.1843;1.7351,-1.8389,8.3208;1.3623,-2.5993,9.8707;1.2019,-.4479,9.8907;.4992,-.3622,10.7395;2.2241,-.325,10.2878;1.0094,.3997,9.2104;-4.7148,-1.7819,5.5612;-5.0216,-1.5002,6.5959;-2.867,-.5094,6.1598;-2.1959,.3008,5.8494;-5.4045,1.1822,10.16;-6.0687,.4909,9.6171;-6.0254,1.8544,10.7769;-4.7822,.575,10.8409;-4.5308,1.9843,9.1991;-5.1659,2.6199,8.5535;-3.8921,2.6788,9.7741;-3.6089,1.1274,8.3136;-3.0447,.4248,8.9498;-2.8879,1.7837,7.798;-4.407,.3516,7.2862;-5.0826,-.6637,7.6501;-4.8376,1.0099,6.4966;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263668603139</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">0.000157941179 0.000031014358 0.003383045941 0.000828338712</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002849161966 0.001899441311</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.114596909 0.000030091 0.000102487 0.000167798 0.000250383 0.000352769 0.000708534 0.000988823 0.001185163 0.001506865 0.001538563 0.001762499 0.002422804 0.002763369 0.003562926 0.003994063 0.004912484 0.005507852 0.006652171 0.007121002 0.008586438 0.011194556 0.013028807 0.014130643 0.016337575 0.018192830 0.019978400 0.024931125 0.027318651 0.029658897 0.030096747 0.033122773 0.033371151 0.034593795 0.034872551 0.039237434 0.042897071 0.043834028 0.045698530 0.046959184 0.048211093 0.052119431 0.052965091 0.053532336 0.053595034 0.056926454 0.060665784 0.061285016 0.063607785 0.064649461 0.068639272 0.072615374 0.073624439 0.074021399 0.075933493 0.078585748 0.079831157 0.080079686 0.081592326 0.085215458 0.091053755 0.096515477 0.099605307 0.102325142 0.109390922 0.109515967 0.112617234 0.112845639 0.113984960 0.127272975 0.131734911 0.133676153 0.137012067 0.139189120 0.144136104 0.147798402 0.150465948 0.157053165 0.159757066 0.161436301 0.163604190 0.173090514 0.176043225 0.181143164 0.195033935 0.204501126 0.208110338 0.220881303 0.229365060 0.234587600 0.250646275 0.274346282 0.278257344 0.307362370 0.341413294 0.377813876 0.397962295 0.427053025 0.483888730 0.514779452 0.540044778 0.587596984 0.606875845 0.622544130 0.629748506 0.704265611 0.740427272 0.751183287 0.758827213 0.767811790 0.774431638 0.784492894 0.786132971 0.788137320 0.795816943 0.798076049 0.802232021 0.829063988 0.832318795 0.835740166 0.839905137 0.848203952 0.856836469 0.880085795 0.889495175 0.896789902 0.902728197 0.908852501 0.921474644 0.926215055 0.932446251 0.936664258 1.068560413 1.093221585 1.276576796</array>
            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <molecule cmlx:templateRef="atom" id="irc-center.0">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.90765016" y3="-1.5052887" z3="0.21742915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.87611133" y3="-1.89942485" z3="0.19326898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.10285425" y3="-1.01409836" z3="-0.75103302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.59249981" y3="-2.3674572" z3="0.30256561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.09930131" y3="-0.53554771" z3="1.38031177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.12781738" y3="-0.12947509" z3="1.35848285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.4240414" y3="0.33158106" z3="1.25473701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.8458103" y3="-1.18095972" z3="2.74173861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.81823376" y3="-1.5893863" z3="2.77260487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.52916389" y3="-2.03690197" z3="2.88408874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.03526906" y3="-0.2033613" z3="3.90940314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.06580663" y3="0.19702516" z3="3.88037808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.33427586" y3="0.64283468" z3="3.81305864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.84004378" y3="-0.8858676" z3="5.23331597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.30531539" y3="-1.51256556" z3="7.15012425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.26007199" y3="-2.50695751" z3="6.66848457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.99647132" y3="-1.64139818" z3="8.00388147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91527269" y3="-1.12626507" z3="7.65356798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.952902" y3="-0.10298416" z3="8.06872294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21182105" y3="-1.0852665" z3="6.79941286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.37901422" y3="-2.09474763" z3="8.70674732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.40961711" y3="-3.12081962" z3="8.29518123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.06363351" y3="-2.09504246" z3="9.57717145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04477341" y3="-1.79439451" z3="9.18334397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.73478991" y3="-1.8406022" z3="8.31963567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36201648" y3="-2.59954759" z3="9.87031832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.20285661" y3="-0.44802177" z3="9.88860775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.50062395" y3="-0.36119105" z3="10.73762691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.22533846" y3="-0.32539603" z3="10.28527339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.01058547" y3="0.39921133" z3="9.20772439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.71566619" y3="-1.78166671" z3="5.56161012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.02235" y3="-1.50004062" z3="6.59637866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.86777073" y3="-0.50928584" z3="6.16006047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.19667283" y3="0.30087868" z3="5.84954715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.40501099" y3="1.18258048" z3="10.16028761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.06950566" y3="0.49167548" z3="9.6172363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02566729" y3="1.85500467" z3="10.77730172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.78301336" y3="0.5749686" z3="10.84121327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53088643" y3="1.98450112" z3="9.19958358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.16573804" y3="2.62039834" z3="8.55400734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.89196499" y3="2.67867593" z3="9.77477997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.6092296" y3="1.12742909" z3="8.31408745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.0451498" y3="0.42463222" z3="8.9501821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.88807828" y3="1.78354359" z3="7.7984102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.40752958" y3="0.3517576" z3="7.28670783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.08311865" y3="-0.66349446" z3="7.65057415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.83811772" y3="1.0100955" z3="6.49720904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 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="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.9077,-1.5053,.2174;-2.8761,-1.8994,.1933;-4.1029,-1.0141,-.751;-4.5925,-2.3675,.3026;-4.0993,-.5355,1.3803;-5.1278,-.1295,1.3585;-3.424,.3316,1.2547;-3.8458,-1.181,2.7417;-2.8182,-1.5894,2.7726;-4.5292,-2.0369,2.8841;-4.0353,-.2034,3.9094;-5.0658,.197,3.8804;-3.3343,.6428,3.8131;-3.84,-.8859,5.2333;-2.3053,-1.5126,7.1501;-2.2601,-2.507,6.6685;-2.9965,-1.6414,8.0039;-.9153,-1.1263,7.6536;-.9529,-.103,8.0687;-.2118,-1.0853,6.7994;-.379,-2.0947,8.7067;-.4096,-3.1208,8.2952;-1.0636,-2.095,9.5772;1.0448,-1.7944,9.1833;1.7348,-1.8406,8.3196;1.362,-2.5995,9.8703;1.2029,-.448,9.8886;.5006,-.3612,10.7376;2.2253,-.3254,10.2853;1.0106,.3992,9.2077;-4.7157,-1.7817,5.5616;-5.0224,-1.5,6.5964;-2.8678,-.5093,6.1601;-2.1967,.3009,5.8495;-5.405,1.1826,10.1603;-6.0695,.4917,9.6172;-6.0257,1.855,10.7773;-4.783,.575,10.8412;-4.5309,1.9845,9.1996;-5.1657,2.6204,8.554;-3.892,2.6787,9.7748;-3.6092,1.1274,8.3141;-3.0451,.4246,8.9502;-2.8881,1.7835,7.7984;-4.4075,.3518,7.2867;-5.0831,-.6635,7.6506;-4.8381,1.0101,6.4972;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.263668669212</scalar>
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">FORWARD</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">BACKWARD</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="x:serial" size="135">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="135">-851.74475609 17.29066316 31.18194431 37.06681147 39.23905108 58.55949514 68.75324883 94.47219562 101.44779658 114.31249852 127.10579370 133.86318163 146.18836295 158.62462997 170.23635107 189.34825069 220.04192356 247.09944207 255.96955095 271.15005088 294.04655453 302.11388470 332.72979439 336.81646436 394.23139500 408.10556468 415.54814839 466.01429535 488.78302176 538.42843310 622.18755178 652.02045034 703.62785882 750.10524484 753.06862821 783.87509661 795.65189625 816.58429699 848.49071666 858.83444400 872.03507515 899.45899412 913.76613291 928.61679902 932.86339005 954.05613585 973.12457135 986.36933880 1000.17623876 1016.42484466 1044.64966268 1067.14759976 1076.16543920 1092.30057205 1094.40385167 1096.38457649 1117.43186453 1128.31696723 1134.52572839 1139.19316727 1148.44938378 1149.97000912 1170.64970163 1210.34441277 1226.61120963 1234.99311001 1250.29454977 1272.16482820 1276.93625017 1294.71576163 1304.47946708 1312.68148160 1323.88318925 1330.62908029 1339.66546014 1341.47617579 1366.61186456 1369.83915866 1385.70934523 1388.19822504 1394.27639538 1399.70235603 1421.41637518 1428.28814117 1433.84866647 1434.22021152 1438.96433728 1468.42768296 1473.30680069 1481.40646217 1486.28541992 1487.19361090 1487.79940258 1492.66250012 1494.08918625 1494.78181414 1496.22102311 1499.11716801 1501.61689192 1501.97256437 1503.78645166 1515.91405592 1536.78776935 1632.42276600 1677.29746538 1894.58690374 2955.71188279 3019.82791069 3026.74934727 3028.16938803 3029.47209875 3030.62041158 3031.83995253 3032.32803710 3034.53725902 3035.24366017 3037.39940478 3041.91567593 3061.93182244 3068.58433707 3074.36764582 3075.60447991 3083.04004810 3084.30447860 3095.63232118 3096.38240907 3114.96520175 3119.74960820 3122.58123444 3123.69867783 3127.22257372 3128.86712978 3129.07231731 3152.56598272 3166.92309149</array>
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                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
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</formula>
</molecule>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.28043665" y3="1.49061108" z3="-1.45560425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="1.32548913" y3="0.09389414" z3="-1.27725379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.79539353" y3="1.73071202" z3="0.07162963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="2.25161127" y3="1.12364802" z3="0.87425787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.26000782" y3="2.55696403" z3="0.57836015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="2.88760911" y3="2.30918003" z3="-0.82679023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="2.40981412" y3="2.85861481" z3="-1.65924461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="3.44826789" y3="1.47608022" z3="-1.29363953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="3.86993557" y3="3.24386959" z3="-0.1155113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="3.31363478" y3="4.10024529" z3="0.31039955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="4.55631218" y3="3.67063681" z3="-0.86890714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="4.69296809" y3="2.57483418" z3="0.9845414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="5.2345557" y3="1.69433282" z3="0.59351193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="5.44127071" y3="3.27159716" z3="1.39976948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="4.06091765" y3="2.23351805" z3="1.82262838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.57591454" y3="-0.59083846" z3="-1.50745716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-0.70271168" y3="-1.27663372" z3="-1.61383276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-0.24695149" y3="0.23612662" z3="0.20771033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.22582637" y3="0.53530036" z3="1.26279624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="2.68947499" y3="-3.82842851" z3="-0.19054594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="1.88790433" y3="-3.92684858" z3="-0.93994942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="3.09335975" y3="-4.83244416" z3="0.02602882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="3.49673978" y3="-3.22936667" z3="-0.64790957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="2.17956095" y3="-3.16452466" z3="1.08591088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.40280396" y3="-3.79731885" z3="1.55536868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="3.00200231" y3="-3.09857414" z3="1.82088768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="1.62001473" y3="-1.74535855" z3="0.88341952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="2.35685685" y3="-1.14007252" z3="0.32896632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="1.4560296" y3="-1.27570398" z3="1.86779848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="0.31329366" y3="-1.77873562" z3="0.11802809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="0.3231951" y3="-2.0061353" z3="-1.13406911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-0.52138401" y3="-2.20654954" z3="0.72003449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-6.2237,1.5247,.2847;-5.9055,2.581,.3394;-7.1532,1.4226,.8703;-6.4634,1.3025,-.7702;-5.1333,.5935,.8074;-5.4921,-.4521,.7751;-4.9342,.8172,1.8723;-3.8305,.6993,.0163;-3.4638,1.7426,.044;-4.0159,.4589,-1.0456;-2.7341,-.2349,.5458;-3.1008,-1.2777,.5093;-2.5003,.0113,1.5952;-1.4903,-.1512,-.2924;.7933,.8706,-.697;.2804,1.4906,-1.4556;1.3255,.0939,-1.2773;1.7954,1.7307,.0716;2.2516,1.1236,.8743;1.26,2.557,.5784;2.8876,2.3092,-.8268;2.4098,2.8586,-1.6592;3.4483,1.4761,-1.2936;3.8699,3.2439,-.1155;3.3136,4.1002,.3104;4.5563,3.6706,-.8689;4.693,2.5748,.9845;5.2346,1.6943,.5935;5.4413,3.2716,1.3998;4.0609,2.2335,1.8226;-1.5759,-.5908,-1.5075;-.7027,-1.2766,-1.6138;-.247,.2361,.2077;-.2258,.5353,1.2628;2.6895,-3.8284,-.1905;1.8879,-3.9268,-.9399;3.0934,-4.8324,.026;3.4967,-3.2294,-.6479;2.1796,-3.1645,1.0859;1.4028,-3.7973,1.5554;3.002,-3.0986,1.8209;1.62,-1.7454,.8834;2.3569,-1.1401,.329;1.456,-1.2757,1.8678;.3133,-1.7787,.118;.3232,-2.0061,-1.1341;-.5214,-2.2065,.72;</scalar>
</formula>
</molecule>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263668669212</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429411463053</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834257206159</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">0.447555796255</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451332534532</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812336134680</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067496735</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000054768923</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">0.000121766464</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.378574357679</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.885094311533</scalar>
                  </module>
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263668669212</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429411463053</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834257206159</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">0.447555796255</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451332534532</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812336134680</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067496735</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000054768923</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">0.000121766464</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.378574357679</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.885094311533</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-3.90765016" y3="-1.5052887" z3="0.21742915">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-2.87611133" y3="-1.89942485" z3="0.19326898">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-4.10285425" y3="-1.01409836" z3="-0.75103302">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-4.59249981" y3="-2.3674572" z3="0.30256561">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-4.09930131" y3="-0.53554771" z3="1.38031177">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-5.12781738" y3="-0.12947509" z3="1.35848285">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-3.4240414" y3="0.33158106" z3="1.25473701">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-3.8458103" y3="-1.18095972" z3="2.74173861">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-2.81823376" y3="-1.5893863" z3="2.77260487">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-4.52916389" y3="-2.03690197" z3="2.88408874">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-4.03526906" y3="-0.2033613" z3="3.90940314">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-5.06580663" y3="0.19702516" z3="3.88037808">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-3.33427586" y3="0.64283468" z3="3.81305864">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-3.84004378" y3="-0.8858676" z3="5.23331597">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.30531539" y3="-1.51256556" z3="7.15012425">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-2.26007199" y3="-2.50695751" z3="6.66848457">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-2.99647132" y3="-1.64139818" z3="8.00388147">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-0.91527269" y3="-1.12626507" z3="7.65356798">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-0.952902" y3="-0.10298416" z3="8.06872294">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-0.21182105" y3="-1.0852665" z3="6.79941286">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="-0.37901422" y3="-2.09474763" z3="8.70674732">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="-0.40961711" y3="-3.12081962" z3="8.29518123">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="-1.06363351" y3="-2.09504246" z3="9.57717145">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="1.04477341" y3="-1.79439451" z3="9.18334397">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="1.73478991" y3="-1.8406022" z3="8.31963567">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="1.36201648" y3="-2.59954759" z3="9.87031832">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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