<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">Saddle</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">wB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2svpp</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">-1</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.76810907" y3="0.34216944" z3="1.9466034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.53684492" y3="0.9290189" z3="1.03838846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.24603677" y3="-0.60262312" z3="1.62749497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.80882181" y3="0.07964677" z3="2.42578077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.67987623" y3="1.11722002" z3="2.89842213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.58191504" y3="1.43753444" z3="2.34212346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.17195477" y3="2.04695597" z3="3.21788104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.11763974" y3="0.33468664" z3="4.13887994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.64269862" y3="-0.59152074" z3="3.84352383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.83279903" y3="0.95138233" z3="4.70989621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.98412701" y3="-0.02910612" z3="5.09465457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.51529483" y3="0.89390443" z3="5.47364552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.20507697" y3="-0.62271945" z3="4.57462879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.47644162" y3="-0.87940014" z3="6.27013298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.21953598" y3="-1.38493868" z3="8.75707212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.04114473" y3="-2.088753" z3="8.52687123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.56479346" y3="-0.77052722" z3="9.61733254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98217345" y3="-2.17681759" z3="9.23471163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.05254742" y3="-2.3378532" z3="10.32909546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.07632485" y3="-1.55785326" z3="9.08471456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.78048851" y3="-3.55867337" z3="8.59790933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.63641766" y3="-4.19878176" z3="8.88728756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.11843955" y3="-4.02508057" z3="9.05277048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.64806774" y3="-3.60712013" z3="7.07293857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.58908048" y3="-3.25692988" z3="6.61469782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.52635959" y3="-4.66700832" z3="6.77459677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.52082168" y3="-2.79601133" z3="6.51818213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.60987051" y3="-2.93037633" z3="5.42531149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.37410139" y3="-1.71877612" z3="6.70452818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.48209602" y3="-3.09931545" z3="6.97772979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29288044" y3="-1.7910897" z3="6.04476947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.02081963" y3="-0.48822875" z3="7.56152093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.11481779" y3="0.13255283" z3="7.57982894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.14987765" y3="1.05939606" z3="8.10162534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.37453825" y3="0.57718439" z3="7.13284961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.90654526" y3="1.84870097" z3="8.27075161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.28156274" y3="0.29230931" z3="8.88738503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.7304893" y3="1.6234162" z3="8.11069669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.62578239" y3="2.40300743" z3="7.33571143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.54076502" y3="2.12573856" z3="9.08011527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.65093458" y3="0.56762282" z3="7.8616329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.84384723" y3="0.05600137" z3="6.90153852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.68901537" y3="-0.20734391" z3="8.64887696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.26469075" y3="1.22090927" z3="7.82107541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.0321113" y3="2.11479227" z3="6.98836621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.81604996" y3="1.30315395" z3="8.85333819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7681,.3422,1.9466;-1.5368,.929,1.0384;-2.246,-.6026,1.6275;-.8088,.0796,2.4258;-2.6799,1.1172,2.8984;-3.5819,1.4375,2.3421;-2.172,2.047,3.2179;-3.1176,.3347,4.1389;-3.6427,-.5915,3.8435;-3.8328,.9514,4.7099;-1.9841,-.0291,5.0947;-1.5153,.8939,5.4736;-1.2051,-.6227,4.5746;-2.4764,-.8794,6.2701;-2.2195,-1.3849,8.7571;-3.0411,-2.0888,8.5269;-2.5648,-.7705,9.6173;-.9822,-2.1768,9.2347;-1.0525,-2.3379,10.3291;-.0763,-1.5579,9.0847;-.7805,-3.5587,8.5979;-1.6364,-4.1988,8.8873;.1184,-4.0251,9.0528;-.6481,-3.6071,7.0729;-1.5891,-3.2569,6.6147;-.5264,-4.667,6.7746;.5208,-2.796,6.5182;.6099,-2.9304,5.4253;.3741,-1.7188,6.7045;1.4821,-3.0993,6.9777;-3.2929,-1.7911,6.0448;-2.0208,-.4882,7.5615;-1.1148,.1326,7.5798;-7.1499,1.0594,8.1016;-7.3745,.5772,7.1328;-7.9065,1.8487,8.2708;-7.2816,.2923,8.8874;-5.7305,1.6234,8.1107;-5.6258,2.403,7.3357;-5.5408,2.1257,9.0801;-4.6509,.5676,7.8616;-4.8438,.056,6.9015;-4.689,-.2073,8.6489;-3.2647,1.2209,7.8211;-3.0321,2.1148,6.9884;-2.816,1.3032,8.8533;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723561199432</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">0.003331002132 0.000341225462 0.035126113801 0.008512377808</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.009506744 0.000086464 0.000125416 0.000190383 0.000294691 0.000440788 0.000587168 0.000941793 0.001071450 0.001488310 0.001617367 0.001973370 0.002649946 0.003024462 0.003914496 0.004250385 0.005257943 0.005396327 0.006625012 0.008568710 0.009769082 0.010769411 0.011983150 0.014269946 0.017492776 0.020370455 0.021053748 0.025192828 0.026218967 0.029743016 0.031748638 0.032125467 0.032543911 0.033699472 0.035275151 0.041154753 0.043487309 0.043654125 0.047295231 0.049513312 0.050021532 0.050616805 0.051048408 0.052338504 0.054463521 0.055995742 0.057588475 0.059769827 0.062729704 0.065458701 0.067364311 0.070794885 0.074713006 0.075034384 0.077061295 0.077789668 0.078270620 0.080258084 0.081399620 0.088662817 0.093318496 0.099622585 0.103254748 0.104764711 0.107392098 0.112035250 0.113040587 0.113882923 0.114472347 0.128753187 0.134068939 0.135538459 0.138507787 0.144270490 0.147130972 0.158063015 0.160661574 0.165884461 0.168657213 0.170594151 0.175904992 0.177281281 0.191862791 0.204454930 0.210398003 0.214236401 0.219090935 0.233445073 0.248985940 0.254646522 0.291965443 0.320805192 0.354441708 0.372594035 0.406882417 0.452549266 0.506882923 0.527486565 0.568347910 0.602490707 0.605561951 0.630992037 0.677904293 0.720191411 0.734339394 0.749108392 0.753815912 0.767464510 0.772385929 0.778388382 0.783443099 0.784264489 0.785088390 0.797500428 0.809177670 0.819222256 0.820105041 0.835432687 0.842750321 0.853669465 0.856906629 0.864642839 0.877338539 0.886470233 0.894957432 0.913869651 0.918378028 0.919237503 0.929455103 0.962526893 1.328807293 1.468242215</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="-1.770313" y3="0.34242735" z3="1.94820301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.54128951" y3="0.9278216" z3="1.0384315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.24862446" y3="-0.6030892" z3="1.63182257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.80993689" y3="0.08103355" z3="2.42574609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.68014202" y3="1.11894939" z3="2.90075906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.5827775" y3="1.43940274" z3="2.34538143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.17081223" y3="2.04876807" z3="3.21798441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.11663128" y3="0.33837285" z3="4.14311373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.64713772" y3="-0.58548179" z3="3.85014979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.82810262" y3="0.95810177" z3="4.71558446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.9814427" y3="-0.03299688" z3="5.09415273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.49873224" y3="0.88624408" z3="5.46588608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.21173083" y3="-0.63495871" z3="4.56963662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.47391858" y3="-0.87777994" z3="6.27499672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.20920168" y3="-1.38385895" z3="8.75910083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.03726729" y3="-2.08119166" z3="8.53176522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54913496" y3="-0.76340958" z3="9.61813335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97842266" y3="-2.18433964" z3="9.23854897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.05311529" y3="-2.34909988" z3="10.33208409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.06895572" y3="-1.56950768" z3="9.09288201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.78272097" y3="-3.56454583" z3="8.59625703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.64130595" y3="-4.20204953" z3="8.88355898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.11435648" y3="-4.03621843" z3="9.04946105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.65082286" y3="-3.60870048" z3="7.07096337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.58980406" y3="-3.25096649" z3="6.61388118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.53572728" y3="-4.66859563" z3="6.76954218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.52350985" y3="-2.80352826" z3="6.51896634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.61201475" y3="-2.93526307" z3="5.42569317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.38232982" y3="-1.72612069" z3="6.70840578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.48283565" y3="-3.11419936" z3="6.97791021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.30256645" y3="-1.78250786" z3="6.05127405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.00020784" y3="-0.50086614" z3="7.55764063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.10642506" y3="0.13685108" z3="7.57856405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.15479191" y3="1.0452249" z3="8.09865142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.3732572" y3="0.55825383" z3="7.130928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.92129191" y3="1.82516893" z3="8.26682347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.2755113" y3="0.27793113" z3="8.88593182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.74305066" y3="1.62780172" z3="8.10606167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.64891473" y3="2.40618494" z3="7.32833554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.55984561" y3="2.13598783" z3="9.07372095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.65043374" y3="0.58388728" z3="7.86072688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.83431291" y3="0.06586332" z3="6.90234938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.67846555" y3="-0.18920189" z3="8.64992317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.27659009" y3="1.25603538" z3="7.82342215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.03852087" y3="2.139686" z3="6.98894619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.80675923" y3="1.31893602" z3="8.84558692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7703,.3424,1.9482;-1.5413,.9278,1.0384;-2.2486,-.6031,1.6318;-.8099,.081,2.4257;-2.6801,1.1189,2.9008;-3.5828,1.4394,2.3454;-2.1708,2.0488,3.218;-3.1166,.3384,4.1431;-3.6471,-.5855,3.8501;-3.8281,.9581,4.7156;-1.9814,-.033,5.0942;-1.4987,.8862,5.4659;-1.2117,-.635,4.5696;-2.4739,-.8778,6.275;-2.2092,-1.3839,8.7591;-3.0373,-2.0812,8.5318;-2.5491,-.7634,9.6181;-.9784,-2.1843,9.2385;-1.0531,-2.3491,10.3321;-.069,-1.5695,9.0929;-.7827,-3.5645,8.5963;-1.6413,-4.202,8.8836;.1144,-4.0362,9.0495;-.6508,-3.6087,7.071;-1.5898,-3.251,6.6139;-.5357,-4.6686,6.7695;.5235,-2.8035,6.519;.612,-2.9353,5.4257;.3823,-1.7261,6.7084;1.4828,-3.1142,6.9779;-3.3026,-1.7825,6.0513;-2.0002,-.5009,7.5576;-1.1064,.1369,7.5786;-7.1548,1.0452,8.0987;-7.3733,.5583,7.1309;-7.9213,1.8252,8.2668;-7.2755,.2779,8.8859;-5.7431,1.6278,8.1061;-5.6489,2.4062,7.3283;-5.5598,2.136,9.0737;-4.6504,.5839,7.8607;-4.8343,.0659,6.9023;-4.6785,-.1892,8.6499;-3.2766,1.256,7.8234;-3.0385,2.1397,6.9889;-2.8068,1.3189,8.8456;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723448423756</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">0.001726918116 0.000219468691 0.028941762216 0.008512486431</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008209173 0.000038865 0.000090899 0.000178121 0.000288693 0.000332657 0.000542776 0.000933133 0.001040971 0.001486922 0.001585568 0.001970982 0.002623864 0.003020818 0.003892751 0.004244245 0.005262412 0.005396128 0.006625239 0.008548185 0.009720564 0.010758588 0.011961358 0.014256001 0.017492721 0.020371778 0.020978211 0.025192219 0.026217258 0.029742991 0.031751624 0.032124939 0.032544054 0.033694335 0.035274692 0.041154827 0.043487206 0.043653763 0.047293321 0.049511314 0.050020037 0.050616974 0.051047955 0.052338502 0.054456980 0.055996975 0.057588078 0.059770046 0.062725383 0.065455574 0.067364451 0.070796438 0.074713731 0.075033027 0.077061897 0.077789047 0.078270713 0.080258137 0.081399244 0.088663055 0.093317431 0.099622481 0.103254685 0.104765002 0.107393365 0.112035332 0.113040526 0.113882946 0.114473082 0.128753282 0.134069078 0.135540062 0.138507885 0.144270412 0.147130595 0.158064524 0.160661636 0.165884419 0.168657882 0.170594572 0.175905844 0.177281911 0.191864043 0.204454779 0.210398083 0.214236227 0.219091843 0.233452718 0.249010243 0.254647002 0.291965373 0.320805155 0.354441439 0.372603955 0.406882538 0.452549174 0.506884531 0.527487834 0.568350822 0.602500595 0.605568173 0.630992577 0.677904980 0.720239198 0.734339285 0.749109070 0.753817497 0.767465379 0.772389296 0.778388671 0.783443010 0.784264562 0.785088507 0.797500265 0.809178824 0.819223244 0.820105305 0.835432549 0.842752017 0.853671073 0.856906490 0.864642846 0.877338293 0.886471926 0.894958144 0.913870237 0.918380134 0.919237319 0.929455217 0.962568623 1.329199554 1.468250576</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="-1.77563585" y3="0.34279501" z3="1.950063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.5498734" y3="0.92513801" z3="1.03749116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.25586947" y3="-0.60343199" z3="1.63867469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.81352886" y3="0.08224516" z3="2.4245849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.6809977" y3="1.12300324" z3="2.90392274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.58470858" y3="1.44433415" z3="2.35077447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.16863703" y3="2.05238031" z3="3.21767777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.11531979" y3="0.34578691" z3="4.1491462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.65195806" y3="-0.57566116" z3="3.85967639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.82083209" y3="0.9695676" z3="4.7247045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.97722754" y3="-0.03127785" z3="5.09461289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.48588241" y3="0.88538696" z3="5.46154897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.21521581" y3="-0.63978301" z3="4.56641183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.46904138" y3="-0.87136702" z3="6.27919057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.20145977" y3="-1.37525882" z3="8.76287502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.0362952" y3="-2.0659043" z3="8.53975202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.53274182" y3="-0.75057968" z3="9.62238589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97601235" y3="-2.18562495" z3="9.23901668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.05065392" y3="-2.3518712" z3="10.33229193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.06227061" y3="-1.5771664" z3="9.09318621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.7915752" y3="-3.566084" z3="8.5937974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.65589409" y3="-4.19673798" z3="8.87921037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.10119929" y3="-4.0463241" z3="9.04666628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.65922383" y3="-3.60824298" z3="7.068489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.5941731" y3="-3.23854588" z3="6.61227129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.55575808" y3="-4.66876477" z3="6.76465359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.52474878" y3="-2.8150737" z3="6.51933557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.61241599" y3="-2.94471658" z3="5.42572829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.39584675" y3="-1.73652108" z3="6.71165107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.48032581" y3="-3.13811903" z3="6.97792278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.3017538" y3="-1.77380912" z3="6.05853456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.98938594" y3="-0.49711174" z3="7.55890723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.09876081" y3="0.14395322" z3="7.57963044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.15364691" y3="1.02567322" z3="8.09194409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.36428084" y3="0.52931207" z3="7.12717208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.9301599" y3="1.79700352" z3="8.25382655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.26558827" y3="0.26202888" z3="8.8840411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.74902075" y3="1.6251885" z3="8.09778429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66197219" y3="2.3981662" z3="7.31386886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.57365147" y3="2.14326791" z3="9.06176692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.64589215" y3="0.59000529" z3="7.86329919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82282595" y3="0.06224226" z3="6.90878903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.66899131" y3="-0.17704285" z3="8.65838288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.27790129" y3="1.27203663" z3="7.82432528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.04220133" y3="2.15198111" z3="6.98615104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.80168656" y3="1.33398022" z3="8.84175121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7756,.3428,1.9501;-1.5499,.9251,1.0375;-2.2559,-.6034,1.6387;-.8135,.0822,2.4246;-2.681,1.123,2.9039;-3.5847,1.4443,2.3508;-2.1686,2.0524,3.2177;-3.1153,.3458,4.1491;-3.652,-.5757,3.8597;-3.8208,.9696,4.7247;-1.9772,-.0313,5.0946;-1.4859,.8854,5.4615;-1.2152,-.6398,4.5664;-2.469,-.8714,6.2792;-2.2015,-1.3753,8.7629;-3.0363,-2.0659,8.5398;-2.5327,-.7506,9.6224;-.976,-2.1856,9.239;-1.0507,-2.3519,10.3323;-.0623,-1.5772,9.0932;-.7916,-3.5661,8.5938;-1.6559,-4.1967,8.8792;.1012,-4.0463,9.0467;-.6592,-3.6082,7.0685;-1.5942,-3.2385,6.6123;-.5558,-4.6688,6.7647;.5247,-2.8151,6.5193;.6124,-2.9447,5.4257;.3958,-1.7365,6.7117;1.4803,-3.1381,6.9779;-3.3018,-1.7738,6.0585;-1.9894,-.4971,7.5589;-1.0988,.144,7.5796;-7.1536,1.0257,8.0919;-7.3643,.5293,7.1272;-7.9302,1.797,8.2538;-7.2656,.262,8.884;-5.749,1.6252,8.0978;-5.662,2.3982,7.3139;-5.5737,2.1433,9.0618;-4.6459,.59,7.8633;-4.8228,.0622,6.9088;-4.669,-.177,8.6584;-3.2779,1.272,7.8243;-3.0422,2.152,6.9862;-2.8017,1.334,8.8418;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723472559297</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">0.001093189643 0.000145572324 0.030244392440 0.008510513874</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008470709 0.000087682 0.000123598 0.000186611 0.000296866 0.000407259 0.000619513 0.000936056 0.001047354 0.001492035 0.001625625 0.001980145 0.002650019 0.003024686 0.003913863 0.004248216 0.005266379 0.005397620 0.006626832 0.008570401 0.009732604 0.010763792 0.011979164 0.014261131 0.017493942 0.020371677 0.021021562 0.025192118 0.026217628 0.029743430 0.031753852 0.032126166 0.032544895 0.033699827 0.035274864 0.041154734 0.043487152 0.043653667 0.047293637 0.049511836 0.050020143 0.050616768 0.051047497 0.052338487 0.054459341 0.055996852 0.057588059 0.059770469 0.062731392 0.065460139 0.067365114 0.070796209 0.074713555 0.075038157 0.077064053 0.077787852 0.078269949 0.080258275 0.081398449 0.088663195 0.093317398 0.099622535 0.103254794 0.104767254 0.107395122 0.112035569 0.113040545 0.113883164 0.114473402 0.128753617 0.134069504 0.135540881 0.138507856 0.144271153 0.147130343 0.158067216 0.160661527 0.165886031 0.168658454 0.170595631 0.175906794 0.177281905 0.191865770 0.204458574 0.210399292 0.214243049 0.219098370 0.233454757 0.249013748 0.254648329 0.291966164 0.320812302 0.354441543 0.372604671 0.406883288 0.452549176 0.506884496 0.527492896 0.568350986 0.602525564 0.605569815 0.630995249 0.677905280 0.720293228 0.734340707 0.749109061 0.753817500 0.767465457 0.772392336 0.778388648 0.783443178 0.784265245 0.785088964 0.797501187 0.809178837 0.819223337 0.820105297 0.835434780 0.842754158 0.853671037 0.856909313 0.864642862 0.877339039 0.886473521 0.894958152 0.913873012 0.918380747 0.919238277 0.929456744 0.962581305 1.329359943 1.468250259</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="-1.78300896" y3="0.34487575" z3="1.95000651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.56002946" y3="0.92450869" z3="1.0350407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.26877421" y3="-0.60004846" z3="1.64320012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.81929654" y3="0.0813761" z3="2.41966905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.67992107" y3="1.13042527" z3="2.90753892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.58493183" y3="1.45549313" z3="2.35868784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.16163938" y3="2.05773575" z3="3.21779438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.11184587" y3="0.35639268" z3="4.15550949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.65509391" y3="-0.56216933" z3="3.86913277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.8102176" y3="0.98441113" z3="4.73506712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.97066859" y3="-0.02732707" z3="5.09483538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.47097895" y3="0.88612902" z3="5.45843582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.2156129" y3="-0.64107789" z3="4.56275667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.46184225" y3="-0.86439574" z3="6.28153527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.19572527" y3="-1.36381727" z3="8.76630117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.03539129" y3="-2.04970932" z3="8.54716974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.51947768" y3="-0.73674249" z3="9.62674901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97333164" y3="-2.18126207" z3="9.23771243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.0440211" y3="-2.3447811" z3="10.33161077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.05628428" y3="-1.57921088" z3="9.08640206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.80137288" y3="-3.56417389" z3="8.5944255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.67105028" y3="-4.18671131" z3="8.88144553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.08748693" y3="-4.05132" z3="9.04747633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.67015801" y3="-3.60996658" z3="7.06916121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.60291563" y3="-3.23564152" z3="6.61286051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.57325968" y3="-4.67145509" z3="6.76714316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.51817858" y3="-2.82497924" z3="6.5180817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.60443162" y3="-2.95646248" z3="5.42459991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.39629355" y3="-1.74547018" z3="6.70928507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.47189813" y3="-3.15339855" z3="6.97632818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29463251" y3="-1.76703693" z3="6.06255697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.98423061" y3="-0.486805" z3="7.56126841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.0929338" y3="0.15370849" z3="7.58122428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.14990998" y3="1.0073741" z3="8.08302224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.35279316" y3="0.49906768" z3="7.12269131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.93244118" y3="1.77476625" z3="8.23338268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25963207" y3="0.25151928" z3="8.88280999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.74963979" y3="1.61623289" z3="8.08813154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66394733" y3="2.38117261" z3="7.29632765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.58110123" y3="2.14545081" z3="9.04731133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.64034287" y3="0.58493438" z3="7.86849812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81269334" y3="0.04506513" z3="6.91979104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.66197797" y3="-0.17311157" z3="8.67237454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.27505437" y3="1.27288041" z3="7.8249547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.04588604" y3="2.15327933" z3="6.98516229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.79819213" y3="1.34073128" z3="8.84241882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.783,.3449,1.95;-1.56,.9245,1.035;-2.2688,-.6,1.6432;-.8193,.0814,2.4197;-2.6799,1.1304,2.9075;-3.5849,1.4555,2.3587;-2.1616,2.0577,3.2178;-3.1118,.3564,4.1555;-3.6551,-.5622,3.8691;-3.8102,.9844,4.7351;-1.9707,-.0273,5.0948;-1.471,.8861,5.4584;-1.2156,-.6411,4.5628;-2.4618,-.8644,6.2815;-2.1957,-1.3638,8.7663;-3.0354,-2.0497,8.5472;-2.5195,-.7367,9.6267;-.9733,-2.1813,9.2377;-1.044,-2.3448,10.3316;-.0563,-1.5792,9.0864;-.8014,-3.5642,8.5944;-1.6711,-4.1867,8.8814;.0875,-4.0513,9.0475;-.6702,-3.61,7.0692;-1.6029,-3.2356,6.6129;-.5733,-4.6715,6.7671;.5182,-2.825,6.5181;.6044,-2.9565,5.4246;.3963,-1.7455,6.7093;1.4719,-3.1534,6.9763;-3.2946,-1.767,6.0626;-1.9842,-.4868,7.5613;-1.0929,.1537,7.5812;-7.1499,1.0074,8.083;-7.3528,.4991,7.1227;-7.9324,1.7748,8.2334;-7.2596,.2515,8.8828;-5.7496,1.6162,8.0881;-5.6639,2.3812,7.2963;-5.5811,2.1455,9.0473;-4.6403,.5849,7.8685;-4.8127,.0451,6.9198;-4.662,-.1731,8.6724;-3.2751,1.2729,7.825;-3.0459,2.1533,6.9852;-2.7982,1.3407,8.8424;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723500004924</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">0.000419671618 0.000079139171 0.027157099201 0.008516844617</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008478338 0.000087977 0.000148194 0.000193663 0.000301006 0.000429141 0.000628037 0.000943087 0.001054469 0.001491996 0.001623036 0.001980264 0.002649755 0.003024682 0.003913951 0.004248356 0.005266586 0.005397016 0.006626798 0.008569067 0.009732301 0.010763240 0.011979178 0.014261065 0.017493641 0.020371648 0.021018730 0.025192081 0.026217624 0.029743304 0.031753943 0.032126154 0.032545087 0.033699563 0.035274853 0.041154608 0.043487294 0.043653622 0.047293522 0.049511765 0.050020160 0.050616131 0.051047803 0.052338469 0.054459799 0.055996324 0.057587999 0.059770399 0.062730360 0.065459350 0.067365165 0.070796167 0.074713362 0.075037706 0.077063278 0.077787135 0.078269722 0.080258147 0.081397999 0.088663295 0.093317539 0.099622567 0.103254772 0.104767090 0.107395005 0.112035344 0.113040507 0.113883130 0.114473333 0.128753617 0.134069387 0.135541001 0.138507802 0.144271451 0.147129992 0.158066928 0.160661965 0.165885643 0.168658455 0.170596116 0.175907071 0.177282382 0.191865837 0.204458134 0.210398469 0.214243128 0.219097863 0.233452975 0.249019589 0.254646076 0.291966127 0.320812391 0.354441611 0.372605206 0.406883639 0.452549296 0.506884446 0.527493584 0.568351017 0.602526490 0.605570049 0.630996489 0.677906126 0.720293268 0.734340691 0.749109084 0.753817447 0.767465407 0.772392539 0.778388704 0.783443431 0.784265337 0.785088940 0.797501358 0.809182304 0.819223336 0.820105294 0.835435388 0.842755094 0.853671664 0.856909189 0.864642875 0.877341772 0.886473442 0.894958223 0.913873396 0.918384179 0.919238688 0.929456827 0.962583141 1.329359947 1.468252340</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="-1.792162" y3="0.34970038" z3="1.94821505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.57008743" y3="0.92889854" z3="1.03281683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.28659389" y3="-0.59120953" z3="1.64287728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.8277597" y3="0.0784061" z3="2.41212873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.67798592" y3="1.14041171" z3="2.91187602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.58404619" y3="1.47229679" z3="2.36880074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.15164076" y3="2.06387585" z3="3.22012971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.10783602" y3="0.36786232" z3="4.16140199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.65697386" y3="-0.54772035" z3="3.87680904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.79944712" y3="0.99913581" z3="4.74530861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.96401258" y3="-0.02237635" z3="5.09497447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.45856837" y3="0.88821775" z3="5.45713614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.21445551" y3="-0.63924169" z3="4.5589768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.45420841" y3="-0.85865186" z3="6.28234642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.19039671" y3="-1.35439811" z3="8.76867392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.03198026" y3="-2.03846157" z3="8.55205221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.51053518" y3="-0.72630948" z3="9.62941128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96887015" y3="-2.17468162" z3="9.23744435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.03467704" y3="-2.33273448" z3="10.33247985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.0500189" y3="-1.57739569" z3="9.07867654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.80636163" y3="-3.56132601" z3="8.59995486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.6782079" y3="-4.17787677" z3="8.89299516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.08143547" y3="-4.05100006" z3="9.05200991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.68098752" y3="-3.61454405" z3="7.07445449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.6133755" y3="-3.23701647" z3="6.61998472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.59085002" y3="-4.67782925" z3="6.77644368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.50927546" y3="-2.83794915" z3="6.51563404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.5902656" y3="-2.97399659" z3="5.42227297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.39408483" y3="-1.75700229" z3="6.7033076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.46315258" y3="-3.16971184" z3="6.97115138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28471822" y3="-1.76304771" z3="6.06374474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.98072037" y3="-0.4769033" z3="7.56333617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.0881989" y3="0.16205104" z3="7.58267394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.1470052" y3="0.99094949" z3="8.07334422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.34302267" y3="0.47191058" z3="7.11740548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.93450945" y3="1.75535999" z3="8.21282373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25599766" y3="0.24242569" z3="8.88020731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.74985447" y3="1.6071219" z3="8.07784548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66481171" y3="2.36522547" z3="7.27944111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.58738711" y3="2.14577111" z3="9.03268882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.63570382" y3="0.57869642" z3="7.87111864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.80401253" y3="0.02981877" z3="6.92703901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.6578912" y3="-0.17202822" z3="8.68176907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.27155372" y3="1.2697537" z3="7.82526448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.04720731" y3="2.15166543" z3="6.98461709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.79754983" y3="1.34431383" z3="8.84382413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7922,.3497,1.9482;-1.5701,.9289,1.0328;-2.2866,-.5912,1.6429;-.8278,.0784,2.4121;-2.678,1.1404,2.9119;-3.584,1.4723,2.3688;-2.1516,2.0639,3.2201;-3.1078,.3679,4.1614;-3.657,-.5477,3.8768;-3.7994,.9991,4.7453;-1.964,-.0224,5.095;-1.4586,.8882,5.4571;-1.2145,-.6392,4.559;-2.4542,-.8587,6.2823;-2.1904,-1.3544,8.7687;-3.032,-2.0385,8.5521;-2.5105,-.7263,9.6294;-.9689,-2.1747,9.2374;-1.0347,-2.3327,10.3325;-.05,-1.5774,9.0787;-.8064,-3.5613,8.6;-1.6782,-4.1779,8.893;.0814,-4.051,9.052;-.681,-3.6145,7.0745;-1.6134,-3.237,6.62;-.5909,-4.6778,6.7764;.5093,-2.8379,6.5156;.5903,-2.974,5.4223;.3941,-1.757,6.7033;1.4632,-3.1697,6.9712;-3.2847,-1.763,6.0637;-1.9807,-.4769,7.5633;-1.0882,.1621,7.5827;-7.147,.9909,8.0733;-7.343,.4719,7.1174;-7.9345,1.7554,8.2128;-7.256,.2424,8.8802;-5.7499,1.6071,8.0778;-5.6648,2.3652,7.2794;-5.5874,2.1458,9.0327;-4.6357,.5787,7.8711;-4.804,.0298,6.927;-4.6579,-.172,8.6818;-3.2716,1.2698,7.8253;-3.0472,2.1517,6.9846;-2.7975,1.3443,8.8438;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723514142993</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">0.000249604357 0.000056268176 0.022483683813 0.008516907191</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001802853143 0.001201902095</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008476539 0.000088404 0.000126240 0.000200279 0.000301924 0.000422435 0.000629401 0.000940903 0.001056524 0.001492041 0.001625086 0.001980303 0.002651039 0.003024702 0.003914809 0.004248284 0.005266247 0.005398168 0.006627505 0.008570402 0.009731910 0.010762602 0.011979338 0.014261069 0.017493551 0.020371584 0.021018287 0.025192048 0.026217650 0.029743336 0.031754018 0.032126241 0.032545073 0.033699518 0.035274872 0.041154801 0.043487196 0.043653618 0.047293412 0.049511527 0.050019947 0.050615796 0.051047596 0.052338449 0.054458560 0.055995678 0.057587979 0.059770306 0.062730288 0.065457991 0.067364618 0.070796043 0.074713015 0.075037698 0.077062672 0.077786681 0.078269457 0.080257985 0.081397357 0.088663166 0.093317512 0.099622561 0.103254759 0.104767058 0.107394908 0.112035238 0.113040447 0.113882944 0.114473177 0.128753490 0.134069461 0.135540830 0.138507690 0.144270780 0.147129554 0.158066921 0.160661247 0.165885910 0.168658344 0.170596094 0.175906494 0.177282619 0.191865742 0.204455214 0.210397187 0.214243165 0.219095807 0.233452399 0.249011202 0.254643222 0.291966201 0.320811805 0.354441707 0.372605021 0.406883683 0.452549312 0.506884394 0.527493612 0.568350915 0.602525168 0.605570016 0.630996506 0.677905681 0.720293275 0.734340547 0.749109115 0.753817282 0.767465340 0.772391500 0.778388591 0.783443393 0.784265192 0.785088893 0.797501313 0.809180181 0.819223323 0.820105269 0.835434321 0.842754929 0.853671600 0.856909069 0.864642173 0.877340926 0.886473321 0.894958180 0.913873400 0.918383014 0.919238555 0.929456731 0.962583836 1.329356865 1.468252047</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="-1.80478018" y3="0.35797545" z3="1.94624406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.58374065" y3="0.93859874" z3="1.03147133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.30907757" y3="-0.57768498" z3="1.64070727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.83969226" y3="0.0768623" z3="2.40306148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.67781099" y3="1.15251807" z3="2.91848195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.58519021" y3="1.49288723" z3="2.38279629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.14243734" y3="2.07113109" z3="3.22582393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.10469178" y3="0.37952184" z3="4.16872551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.66086679" y3="-0.53215261" z3="3.88492127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.78810682" y3="1.01377414" z3="4.75910419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.95710974" y3="-0.01993124" z3="5.09428355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.44464836" y3="0.88710676" z3="5.45592298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.214268" y3="-0.63963136" z3="4.55198209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.44562964" y3="-0.85699189" z3="6.28175829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.18507779" y3="-1.34877371" z3="8.7698322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.02664528" y3="-2.03327713" z3="8.55463881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50498648" y3="-0.71965648" z3="9.62980163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96296755" y3="-2.16826254" z3="9.23881577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.02407707" y3="-2.31899176" z3="10.33516684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.0436863" y3="-1.57392005" z3="9.07196262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.80636587" y3="-3.55929909" z3="8.60960548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.67808178" y3="-4.17212636" z3="8.91085999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.08255899" y3="-4.04799304" z3="9.06044992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.68883469" y3="-3.62194843" z3="7.08382068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.62230919" y3="-3.24441214" z3="6.63160441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.60272717" y3="-4.68709712" z3="6.79161277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.50019838" y3="-2.85124545" z3="6.51438612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.57517333" y3="-2.9938469" z3="5.42140074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.38830847" y3="-1.76899075" z3="6.69622023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.45566299" y3="-3.18227662" z3="6.96693489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.27293901" y3="-1.76398293" z3="6.06257059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.97646597" y3="-0.4717719" z3="7.5637191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.08436889" y3="0.16794739" z3="7.58357289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.14525809" y3="0.9793294" z3="8.06100483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.33563604" y3="0.45389035" z3="7.10762017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.93542349" y3="1.74219017" z3="8.19245406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25572264" y3="0.23561221" z3="8.87193063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.74990605" y3="1.59929409" z3="8.0673233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66388852" y3="2.35333544" z3="7.26541631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.59237228" y3="2.14326561" z3="9.01977558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.63257225" y3="0.57290407" z3="7.86949739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.79774047" y3="0.01850429" z3="6.92822464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.6550872" y3="-0.1733106" z3="8.68426697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.26942314" y3="1.26677525" z3="7.82319154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.04764783" y3="2.14931152" z3="6.98210754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.79760957" y3="1.34529592" z3="8.84281541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.8048,.358,1.9462;-1.5837,.9386,1.0315;-2.3091,-.5777,1.6407;-.8397,.0769,2.4031;-2.6778,1.1525,2.9185;-3.5852,1.4929,2.3828;-2.1424,2.0711,3.2258;-3.1047,.3795,4.1687;-3.6609,-.5322,3.8849;-3.7881,1.0138,4.7591;-1.9571,-.0199,5.0943;-1.4446,.8871,5.4559;-1.2143,-.6396,4.552;-2.4456,-.857,6.2818;-2.1851,-1.3488,8.7698;-3.0266,-2.0333,8.5546;-2.505,-.7197,9.6298;-.963,-2.1683,9.2388;-1.0241,-2.319,10.3352;-.0437,-1.5739,9.072;-.8064,-3.5593,8.6096;-1.6781,-4.1721,8.9109;.0826,-4.048,9.0604;-.6888,-3.6219,7.0838;-1.6223,-3.2444,6.6316;-.6027,-4.6871,6.7916;.5002,-2.8512,6.5144;.5752,-2.9938,5.4214;.3883,-1.769,6.6962;1.4557,-3.1823,6.9669;-3.2729,-1.764,6.0626;-1.9765,-.4718,7.5637;-1.0844,.1679,7.5836;-7.1453,.9793,8.061;-7.3356,.4539,7.1076;-7.9354,1.7422,8.1925;-7.2557,.2356,8.8719;-5.7499,1.5993,8.0673;-5.6639,2.3533,7.2654;-5.5924,2.1433,9.0198;-4.6326,.5729,7.8695;-4.7977,.0185,6.9282;-4.6551,-.1733,8.6843;-3.2694,1.2668,7.8232;-3.0476,2.1493,6.9821;-2.7976,1.3453,8.8428;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723520805872</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">0.000248786488 0.000067443160 0.021707941676 0.007495843608</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001808779902 0.001205853268</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008482573 0.000080103 0.000154563 0.000198019 0.000302826 0.000410030 0.000626337 0.000943498 0.001056858 0.001492019 0.001626206 0.001980547 0.002653864 0.003024724 0.003917073 0.004248247 0.005266827 0.005398048 0.006627488 0.008569985 0.009732730 0.010763180 0.011979210 0.014261143 0.017493538 0.020371513 0.021018791 0.025192128 0.026217671 0.029743308 0.031754223 0.032126216 0.032545057 0.033699828 0.035274854 0.041154889 0.043487140 0.043653557 0.047293460 0.049511569 0.050020135 0.050615675 0.051047333 0.052338313 0.054458625 0.055994939 0.057587964 0.059770309 0.062730478 0.065458301 0.067364615 0.070795993 0.074712639 0.075037739 0.077062675 0.077786628 0.078269166 0.080258137 0.081397239 0.088663072 0.093317723 0.099622566 0.103254725 0.104767096 0.107395159 0.112035159 0.113040468 0.113883046 0.114473148 0.128753436 0.134069437 0.135540845 0.138507549 0.144270602 0.147129787 0.158067046 0.160661064 0.165885851 0.168658189 0.170596310 0.175906193 0.177282607 0.191865629 0.204454750 0.210396171 0.214245941 0.219096390 0.233451600 0.249009901 0.254644564 0.291966467 0.320811436 0.354441841 0.372604901 0.406883928 0.452549343 0.506884537 0.527493632 0.568351137 0.602525217 0.605570082 0.630996457 0.677907509 0.720294173 0.734340403 0.749109125 0.753817263 0.767465375 0.772391392 0.778388634 0.783443567 0.784265472 0.785088882 0.797501375 0.809179949 0.819223314 0.820105291 0.835435472 0.842756081 0.853671723 0.856909788 0.864642531 0.877341141 0.886473369 0.894958193 0.913873462 0.918383028 0.919238579 0.929456630 0.962586711 1.329358929 1.468252366</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="-1.80579528" y3="0.3720871" z3="1.94765189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.58673657" y3="0.95709485" z3="1.03519124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.30700541" y3="-0.56364678" z3="1.63864741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.84020799" y3="0.0921524" z3="2.40336022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.68082069" y3="1.15965961" z3="2.92280423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.5893241" y3="1.49877591" z3="2.38884281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.14882935" y3="2.07877513" z3="3.23302505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.10408716" y3="0.38081532" z3="4.17058548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.65752326" y3="-0.53129944" z3="3.88432772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.78845672" y3="1.01090433" z3="4.76345186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.95492055" y3="-0.01780331" z3="5.09387373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.44349689" y3="0.88958847" z3="5.45468943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.21242715" y3="-0.63597678" z3="4.55039906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.44073454" y3="-0.85522509" z3="6.28213998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.17875135" y3="-1.34312097" z3="8.77132926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.02086493" y3="-2.0278269" z3="8.55849349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49731893" y3="-0.71267775" z3="9.6308462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95571798" y3="-2.16223707" z3="9.23925012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.01102" y3="-2.30569588" z3="10.3368965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.03594826" y3="-1.57113898" z3="9.06343213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.80598747" y3="-3.55774655" z3="8.61801188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.67707537" y3="-4.16687374" z3="8.92887606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.08493261" y3="-4.04550751" z3="9.06610068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.69883894" y3="-3.62990968" z3="7.09183752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.63375765" y3="-3.2509712" z3="6.64335986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.61879518" y3="-4.69720417" z3="6.80515647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.48943999" y3="-2.86693271" z3="6.51004517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.55589364" y3="-3.01555484" z3="5.41724035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.38325948" y3="-1.78310546" z3="6.68705658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.4469832" y3="-3.19950387" z3="6.95744416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.2667385" y3="-1.76373906" z3="6.06423148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.97219286" y3="-0.46732697" z3="7.56386615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.08066407" y3="0.17311764" z3="7.58238819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.14360257" y3="0.96972978" z3="8.05326379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.32960387" y3="0.43546574" z3="7.10359607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.93709181" y3="1.7308875" z3="8.17609493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25333905" y3="0.23209733" z3="8.87018627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.75035026" y3="1.59493775" z3="8.05832569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.665345" y3="2.34377123" z3="7.25112839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.59652036" y3="2.14638747" z3="9.00735423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.62942532" y3="0.57050267" z3="7.86989902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.79163907" y3="0.00912677" z3="6.93196279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.6513488" y3="-0.17047538" z3="8.68970683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.2676487" y3="1.26736655" z3="7.82161544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.04877237" y3="2.14946949" z3="6.97895966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.79575343" y3="1.34924327" z3="8.84094278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.8058,.3721,1.9477;-1.5867,.9571,1.0352;-2.307,-.5636,1.6386;-.8402,.0922,2.4034;-2.6808,1.1597,2.9228;-3.5893,1.4988,2.3888;-2.1488,2.0788,3.233;-3.1041,.3808,4.1706;-3.6575,-.5313,3.8843;-3.7885,1.0109,4.7635;-1.9549,-.0178,5.0939;-1.4435,.8896,5.4547;-1.2124,-.636,4.5504;-2.4407,-.8552,6.2821;-2.1788,-1.3431,8.7713;-3.0209,-2.0278,8.5585;-2.4973,-.7127,9.6308;-.9557,-2.1622,9.2393;-1.011,-2.3057,10.3369;-.0359,-1.5711,9.0634;-.806,-3.5577,8.618;-1.6771,-4.1669,8.9289;.0849,-4.0455,9.0661;-.6988,-3.6299,7.0918;-1.6338,-3.251,6.6434;-.6188,-4.6972,6.8052;.4894,-2.8669,6.51;.5559,-3.0156,5.4172;.3833,-1.7831,6.6871;1.447,-3.1995,6.9574;-3.2667,-1.7637,6.0642;-1.9722,-.4673,7.5639;-1.0807,.1731,7.5824;-7.1436,.9697,8.0533;-7.3296,.4355,7.1036;-7.9371,1.7309,8.1761;-7.2533,.2321,8.8702;-5.7504,1.5949,8.0583;-5.6653,2.3438,7.2511;-5.5965,2.1464,9.0074;-4.6294,.5705,7.8699;-4.7916,.0091,6.932;-4.6513,-.1705,8.6897;-3.2676,1.2674,7.8216;-3.0488,2.1495,6.979;-2.7958,1.3492,8.8409;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723520919831</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">0.000543552979 0.000116442380 0.024722138927 0.008492658767</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008483514 0.000026625 0.000150170 0.000192245 0.000312362 0.000459922 0.000632438 0.000952539 0.001063968 0.001492076 0.001627215 0.001980235 0.002658477 0.003024719 0.003918802 0.004248393 0.005266958 0.005398190 0.006627579 0.008570101 0.009732469 0.010763463 0.011979308 0.014261649 0.017493757 0.020371503 0.021019984 0.025192594 0.026217823 0.029743335 0.031754465 0.032126205 0.032545073 0.033699713 0.035274860 0.041154906 0.043487124 0.043653588 0.047293847 0.049511449 0.050019930 0.050615809 0.051047237 0.052339177 0.054458599 0.055995249 0.057588248 0.059774130 0.062730367 0.065458951 0.067371075 0.070795910 0.074712385 0.075039586 0.077062117 0.077786715 0.078272144 0.080258700 0.081399235 0.088663047 0.093317719 0.099622874 0.103254769 0.104767082 0.107395094 0.112035362 0.113041438 0.113883084 0.114473090 0.128754116 0.134069409 0.135540849 0.138507655 0.144270413 0.147131812 0.158067391 0.160661510 0.165885933 0.168658180 0.170596719 0.175906578 0.177283645 0.191865693 0.204456793 0.210395444 0.214275037 0.219144807 0.233459932 0.249013046 0.254676613 0.291972238 0.320811330 0.354442965 0.372608745 0.406884990 0.452549366 0.506884832 0.527494437 0.568353213 0.602526659 0.605570925 0.630997699 0.677910296 0.720294271 0.734340616 0.749109508 0.753817349 0.767465355 0.772392263 0.778389628 0.783448615 0.784265898 0.785088873 0.797501411 0.809185032 0.819223333 0.820105283 0.835452381 0.842758891 0.853671723 0.856912127 0.864647638 0.877346174 0.886473672 0.894959418 0.913873376 0.918384230 0.919239116 0.929461775 0.962588221 1.329359804 1.468253332</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="-1.81958628" y3="0.37974413" z3="1.94459233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.60150235" y3="0.96662574" z3="1.03306224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.33172755" y3="-0.55049648" z3="1.63478194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.85283121" y3="0.08915307" z3="2.39234502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.68109439" y3="1.1714784" z3="2.92977144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.59116798" y3="1.52049789" z3="2.40396189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.13868433" y3="2.08524666" z3="3.23999954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.10213475" y3="0.39170682" z3="4.17777278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.66502498" y3="-0.51550095" z3="3.89169932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.77706067" y3="1.02596927" z3="4.77810835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.9484321" y3="-0.01949713" z3="5.09147155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.42545351" y3="0.88308656" z3="5.45066362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.21570351" y3="-0.64377956" z3="4.53985712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.43323878" y3="-0.85637414" z3="6.28066171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.17457094" y3="-1.33990214" z3="8.77128392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.01469229" y3="-2.02687967" z3="8.55851178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49583042" y3="-0.70898833" z3="9.62926777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94997356" y3="-2.1554376" z3="9.24172899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.00151203" y3="-2.29113689" z3="10.34052543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.03091687" y3="-1.56570246" z3="9.05856179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.80254821" y3="-3.55508777" z3="8.62978158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.67175532" y3="-4.16242454" z3="8.94910447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.09068747" y3="-4.03949231" z3="9.07683924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.70320095" y3="-3.63694159" z3="7.10365964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.6395011" y3="-3.25904631" z3="6.6571577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.62597376" y3="-4.70596807" z3="6.82331864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.48286674" y3="-2.87906238" z3="6.511184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.54348408" y3="-3.03439888" z3="5.41904974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.37888798" y3="-1.79412181" z3="6.68183386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.44214277" y3="-3.20999299" z3="6.95580198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.25572348" y3="-1.76777994" z3="6.06233206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.96866584" y3="-0.46505698" z3="7.5628881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.07827763" y3="0.17696841" z3="7.58214619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.1430149" y3="0.96215369" z3="8.04083433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.32593108" y3="0.43621646" z3="7.08714269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.93724326" y3="1.72079035" z3="8.1684574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25461085" y3="0.21824449" z3="8.85072146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.75046589" y3="1.58825225" z3="8.05357006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66346268" y3="2.34175981" z3="7.25187333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.6003854" y3="2.13330385" z3="9.00596073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.62804411" y3="0.56692711" z3="7.86186495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.78828357" y3="0.01009709" z3="6.92177785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.65061827" y3="-0.17739995" z3="8.67780732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.26697187" y3="1.26562899" z3="7.81797625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.04730165" y3="2.14941798" z3="6.97728385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.79891956" y3="1.34765609" z3="8.83889231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.8196,.3797,1.9446;-1.6015,.9666,1.0331;-2.3317,-.5505,1.6348;-.8528,.0892,2.3923;-2.6811,1.1715,2.9298;-3.5912,1.5205,2.404;-2.1387,2.0852,3.24;-3.1021,.3917,4.1778;-3.665,-.5155,3.8917;-3.7771,1.026,4.7781;-1.9484,-.0195,5.0915;-1.4255,.8831,5.4507;-1.2157,-.6438,4.5399;-2.4332,-.8564,6.2807;-2.1746,-1.3399,8.7713;-3.0147,-2.0269,8.5585;-2.4958,-.709,9.6293;-.95,-2.1554,9.2417;-1.0015,-2.2911,10.3405;-.0309,-1.5657,9.0586;-.8025,-3.5551,8.6298;-1.6718,-4.1624,8.9491;.0907,-4.0395,9.0768;-.7032,-3.6369,7.1037;-1.6395,-3.259,6.6572;-.626,-4.706,6.8233;.4829,-2.8791,6.5112;.5435,-3.0344,5.419;.3789,-1.7941,6.6818;1.4421,-3.21,6.9558;-3.2557,-1.7678,6.0623;-1.9687,-.4651,7.5629;-1.0783,.177,7.5821;-7.143,.9622,8.0408;-7.3259,.4362,7.0871;-7.9372,1.7208,8.1685;-7.2546,.2182,8.8507;-5.7505,1.5883,8.0536;-5.6635,2.3418,7.2519;-5.6004,2.1333,9.006;-4.628,.5669,7.8619;-4.7883,.0101,6.9218;-4.6506,-.1774,8.6778;-3.267,1.2656,7.818;-3.0473,2.1494,6.9773;-2.7989,1.3477,8.8389;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723516242011</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">0.001028141587 0.000233549579 0.022918191771 0.008488965247</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008483615 -0.000015389 0.000138217 0.000194449 0.000319517 0.000515792 0.000641948 0.000980926 0.001098357 0.001493008 0.001627082 0.001982830 0.002665854 0.003025457 0.003922022 0.004249799 0.005267882 0.005398000 0.006627916 0.008570185 0.009732684 0.010763442 0.011981066 0.014261898 0.017494864 0.020371425 0.021019727 0.025193675 0.026219601 0.029743318 0.031754676 0.032126198 0.032545134 0.033699645 0.035274951 0.041154916 0.043487096 0.043653417 0.047294969 0.049511344 0.050019767 0.050615662 0.051047057 0.052339987 0.054458519 0.055993667 0.057587799 0.059779355 0.062731944 0.065465762 0.067385624 0.070796684 0.074714241 0.075042025 0.077061711 0.077789804 0.078275348 0.080261323 0.081412452 0.088663211 0.093317774 0.099623724 0.103254742 0.104767152 0.107395265 0.112036278 0.113042745 0.113883096 0.114473567 0.128754992 0.134069352 0.135540948 0.138507383 0.144270958 0.147139218 0.158067559 0.160664453 0.165885928 0.168658711 0.170597653 0.175913048 0.177285332 0.191866921 0.204488107 0.210414061 0.214315802 0.219253047 0.233464080 0.249079631 0.254799463 0.291981131 0.320813392 0.354443006 0.372626871 0.406889788 0.452549385 0.506890836 0.527503710 0.568358552 0.602536735 0.605576070 0.631003155 0.677927953 0.720294384 0.734340553 0.749109463 0.753817692 0.767465360 0.772402934 0.778391356 0.783459589 0.784268573 0.785089133 0.797501448 0.809226018 0.819223571 0.820105447 0.835499816 0.842764512 0.853671980 0.856915006 0.864652362 0.877408362 0.886475582 0.894959410 0.913873289 0.918384208 0.919240004 0.929465178 0.962591944 1.329365286 1.468254461</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="-1.8083561" y3="0.36785842" z3="1.94645229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.58860158" y3="0.95135428" z3="1.03318454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.31360783" y3="-0.5665395" z3="1.6388245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.84272591" y3="0.08485452" z3="2.40071341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.67923698" y3="1.15954219" z3="2.9227306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.58762029" y3="1.501564" z3="2.39001042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.14321165" y3="2.07718777" z3="3.23163081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.10358073" y3="0.38307109" z3="4.17166275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.66039466" y3="-0.52778349" z3="3.88658409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.78536687" y3="1.01592977" z3="4.76515567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.95402253" y3="-0.01869565" z3="5.09366998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.43945878" y3="0.88748985" z3="5.45432757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.21368722" y3="-0.63899166" z3="4.54883539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.44069673" y3="-0.85573896" z3="6.28189904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.17994152" y3="-1.34421472" z3="8.77091387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.0215928" y3="-2.02917407" z3="8.55728852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49932278" y3="-0.71417776" z3="9.63038389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95694336" y3="-2.16301261" z3="9.23944525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.01331663" y3="-2.30760725" z3="10.33680445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.03745713" y3="-1.57122755" z3="9.06522603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.80557862" y3="-3.55769649" z3="8.61716157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.67653312" y3="-4.16762387" z3="8.92633284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.08507702" y3="-4.04535671" z3="9.0658856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.69655772" y3="-3.62825677" z3="7.09121777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.63119203" y3="-3.24978356" z3="6.6418819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.61512179" y3="-4.69507784" z3="6.80382507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.49152487" y3="-2.86377259" z3="6.51165865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.55966547" y3="-3.01148069" z3="5.41898684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.38396876" y3="-1.78031538" z3="6.68912813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.44863247" y3="-3.19571518" z3="6.96023844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.26638178" y3="-1.76436019" z3="6.0634281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.97284272" y3="-0.46808466" z3="7.56382016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.08147527" y3="0.17255434" z3="7.58304898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.14419867" y3="0.97095013" z3="8.0534276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.33094999" y3="0.44179415" z3="7.10155408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.9368412" y3="1.73185973" z3="8.18052087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25442793" y3="0.22965105" z3="8.86651412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.75052741" y3="1.59485702" z3="8.06064712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66488473" y3="2.34663859" z3="7.25663849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.59637341" y3="2.14216033" z3="9.01163034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.63032133" y3="0.57076643" z3="7.86808799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.7929731" y3="0.01298427" z3="6.9284658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.65251009" y3="-0.17287842" z3="8.68512707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.26835236" y3="1.26721355" z3="7.821593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.04831344" y3="2.14990461" z3="6.97999503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.79733861" y3="1.3478357" z3="8.84132963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.8084,.3679,1.9465;-1.5886,.9514,1.0332;-2.3136,-.5665,1.6388;-.8427,.0849,2.4007;-2.6792,1.1595,2.9227;-3.5876,1.5016,2.39;-2.1432,2.0772,3.2316;-3.1036,.3831,4.1717;-3.6604,-.5278,3.8866;-3.7854,1.0159,4.7652;-1.954,-.0187,5.0937;-1.4395,.8875,5.4543;-1.2137,-.639,4.5488;-2.4407,-.8557,6.2819;-2.1799,-1.3442,8.7709;-3.0216,-2.0292,8.5573;-2.4993,-.7142,9.6304;-.9569,-2.163,9.2394;-1.0133,-2.3076,10.3368;-.0375,-1.5712,9.0652;-.8056,-3.5577,8.6172;-1.6765,-4.1676,8.9263;.0851,-4.0454,9.0659;-.6966,-3.6283,7.0912;-1.6312,-3.2498,6.6419;-.6151,-4.6951,6.8038;.4915,-2.8638,6.5117;.5597,-3.0115,5.419;.384,-1.7803,6.6891;1.4486,-3.1957,6.9602;-3.2664,-1.7644,6.0634;-1.9728,-.4681,7.5638;-1.0815,.1726,7.583;-7.1442,.971,8.0534;-7.3309,.4418,7.1016;-7.9368,1.7319,8.1805;-7.2544,.2297,8.8665;-5.7505,1.5949,8.0606;-5.6649,2.3466,7.2566;-5.5964,2.1422,9.0116;-4.6303,.5708,7.8681;-4.793,.013,6.9285;-4.6525,-.1729,8.6851;-3.2684,1.2672,7.8216;-3.0483,2.1499,6.98;-2.7973,1.3478,8.8413;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723522041323</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">0.000190834860 0.000044190345 0.043644223826 0.008538994826</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002358059740 0.001572039826</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008484805 -0.000147397 0.000128066 0.000195435 0.000313063 0.000483654 0.000630666 0.000986069 0.001129623 0.001492967 0.001627550 0.001983661 0.002675628 0.003026854 0.003927230 0.004250823 0.005268889 0.005398121 0.006627470 0.008569888 0.009735264 0.010762741 0.011980461 0.014262726 0.017495333 0.020371517 0.021019556 0.025195314 0.026221068 0.029743358 0.031755122 0.032126161 0.032545225 0.033700024 0.035275179 0.041154853 0.043487111 0.043653512 0.047296191 0.049511405 0.050020230 0.050615566 0.051047509 0.052342310 0.054458848 0.055997728 0.057591218 0.059784644 0.062735605 0.065471473 0.067399486 0.070797425 0.074715619 0.075047272 0.077062535 0.077791541 0.078282571 0.080263733 0.081423123 0.088663319 0.093317935 0.099624542 0.103255088 0.104767181 0.107395401 0.112037176 0.113044771 0.113883538 0.114474074 0.128755700 0.134069786 0.135540997 0.138508602 0.144271521 0.147146300 0.158068184 0.160667755 0.165885995 0.168658989 0.170601177 0.175917412 0.177286700 0.191867792 0.204512618 0.210424585 0.214362056 0.219348296 0.233482644 0.249132993 0.254893883 0.291990114 0.320815009 0.354443023 0.372641430 0.406892658 0.452549378 0.506893934 0.527512339 0.568362164 0.602544001 0.605579565 0.631006694 0.677937210 0.720294396 0.734341280 0.749109981 0.753817818 0.767465385 0.772410167 0.778392668 0.783467197 0.784269891 0.785089279 0.797501487 0.809255080 0.819223734 0.820105697 0.835529243 0.842768486 0.853672303 0.856916613 0.864657074 0.877454831 0.886480942 0.894960572 0.913873476 0.918386776 0.919241844 0.929470423 0.962595453 1.329368287 1.468255952</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="-1.82911612" y3="0.35501019" z3="1.94039514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.6041112" y3="0.93549441" z3="1.02652319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.35725205" y3="-0.56795642" z3="1.6348903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.8658481" y3="0.0499479" z3="2.38636026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.67530866" y3="1.16358437" z3="2.92540316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.58287548" y3="1.52216304" z3="2.40169595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.11925085" y3="2.07171021" z3="3.22859232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.10106533" y3="0.39485463" z3="4.17872084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.66778706" y3="-0.51139392" z3="3.8986484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.77339294" y3="1.0356599" z3="4.77438754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.95118648" y3="-0.01584284" z3="5.09625333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.43236893" y3="0.88648156" z3="5.45894882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.2149484" y3="-0.63689165" z3="4.54776478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.43884926" y3="-0.85540639" z3="6.282315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.18260413" y3="-1.34924792" z3="8.77049613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.0220699" y3="-2.03541578" z3="8.5523494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50632491" y3="-0.72185187" z3="9.63018504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95953714" y3="-2.1663882" z3="9.24162259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.01941749" y3="-2.31368992" z3="10.33841467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.04078462" y3="-1.57225325" z3="9.07200082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.80300607" y3="-3.55911965" z3="8.61657252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.67352692" y3="-4.17169402" z3="8.92142844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.08730009" y3="-4.04593127" z3="9.0669212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.68904912" y3="-3.62539558" z3="7.09086969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.62289867" y3="-3.24730142" z3="6.63950739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.60500605" y3="-4.69130235" z3="6.80096788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.49960186" y3="-2.85748857" z3="6.51719881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.57147175" y3="-3.00228438" z3="5.42442357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.38974767" y3="-1.77466191" z3="6.69703914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.45579315" y3="-3.18907313" z3="6.96809892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.26392316" y3="-1.76388122" z3="6.06073217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.97298123" y3="-0.47028642" z3="7.56591634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.08146504" y3="0.16990446" z3="7.58792479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.14413257" y3="0.97188367" z3="8.04344754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.32681316" y3="0.44285558" z3="7.08956945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.93749323" y3="1.73347156" z3="8.16734142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25755336" y3="0.22962527" z3="8.85596636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.75017304" y3="1.5952442" z3="8.05787389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66176848" y3="2.34997442" z3="7.25643674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.5987743" y3="2.13955608" z3="9.01169886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.63007457" y3="0.57046939" z3="7.86537483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.78993242" y3="0.01604028" z3="6.92270847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.65548019" y3="-0.17653719" z3="8.67959767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.2672459" y3="1.26540742" z3="7.82650928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.04308486" y3="2.15149124" z3="6.98958287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.79940192" y3="1.34092175" z3="8.84821231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.8291,.355,1.9404;-1.6041,.9355,1.0265;-2.3573,-.568,1.6349;-.8658,.0499,2.3864;-2.6753,1.1636,2.9254;-3.5829,1.5222,2.4017;-2.1193,2.0717,3.2286;-3.1011,.3949,4.1787;-3.6678,-.5114,3.8986;-3.7734,1.0357,4.7744;-1.9512,-.0158,5.0963;-1.4324,.8865,5.4589;-1.2149,-.6369,4.5478;-2.4388,-.8554,6.2823;-2.1826,-1.3492,8.7705;-3.0221,-2.0354,8.5523;-2.5063,-.7219,9.6302;-.9595,-2.1664,9.2416;-1.0194,-2.3137,10.3384;-.0408,-1.5723,9.072;-.803,-3.5591,8.6166;-1.6735,-4.1717,8.9214;.0873,-4.0459,9.0669;-.689,-3.6254,7.0909;-1.6229,-3.2473,6.6395;-.605,-4.6913,6.801;.4996,-2.8575,6.5172;.5715,-3.0023,5.4244;.3897,-1.7747,6.697;1.4558,-3.1891,6.9681;-3.2639,-1.7639,6.0607;-1.973,-.4703,7.5659;-1.0815,.1699,7.5879;-7.1441,.9719,8.0434;-7.3268,.4429,7.0896;-7.9375,1.7335,8.1673;-7.2576,.2296,8.856;-5.7502,1.5952,8.0579;-5.6618,2.35,7.2564;-5.5988,2.1396,9.0117;-4.6301,.5705,7.8654;-4.7899,.016,6.9227;-4.6555,-.1765,8.6796;-3.2672,1.2654,7.8265;-3.0431,2.1515,6.9896;-2.7994,1.3409,8.8482;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723518253919</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">0.000936773093 0.000206553261 0.023800602778 0.004400821016</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008484806 0.000022224 0.000134252 0.000203002 0.000320380 0.000499084 0.000636485 0.000996666 0.001169393 0.001494080 0.001627553 0.001986847 0.002683786 0.003034810 0.003932087 0.004255021 0.005269679 0.005398480 0.006628068 0.008570650 0.009736026 0.010763303 0.011981165 0.014262675 0.017496184 0.020371510 0.021019727 0.025195992 0.026222578 0.029743738 0.031755260 0.032126206 0.032545233 0.033700044 0.035275688 0.041154862 0.043487184 0.043653586 0.047295982 0.049511487 0.050020827 0.050615681 0.051047360 0.052342912 0.054458735 0.055999552 0.057591394 0.059791685 0.062738465 0.065479353 0.067398575 0.070797501 0.074715658 0.075048206 0.077062455 0.077792325 0.078282726 0.080266816 0.081425856 0.088663571 0.093317954 0.099624514 0.103255424 0.104767439 0.107395451 0.112038146 0.113045860 0.113884604 0.114474208 0.128758793 0.134071236 0.135541311 0.138508918 0.144276932 0.147148327 0.158068189 0.160668253 0.165887521 0.168677779 0.170601749 0.175926056 0.177290293 0.191874222 0.204559488 0.210423199 0.214367456 0.219351371 0.233499067 0.249243348 0.254890166 0.292001125 0.320822669 0.354466865 0.372651081 0.406915760 0.452553264 0.506897105 0.527532904 0.568366707 0.602551914 0.605583312 0.631016558 0.677952791 0.720295585 0.734342510 0.749109994 0.753824516 0.767465447 0.772426859 0.778394823 0.783467520 0.784270013 0.785090446 0.797501787 0.809295102 0.819231831 0.820106428 0.835529477 0.842768705 0.853673290 0.856920144 0.864698791 0.877491675 0.886484244 0.894963504 0.913873763 0.918390074 0.919249207 0.929475258 0.962602919 1.329369092 1.468256223</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="-1.81911981" y3="0.35963889" z3="1.94468482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.59842316" y3="0.94003051" z3="1.02963138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.33345145" y3="-0.57067601" z3="1.64063127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.85421207" y3="0.06907856" z3="2.39514472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.67895852" y3="1.15956914" z3="2.92358924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.58699897" y3="1.50761469" z3="2.39455545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.13456933" y3="2.07350661" z3="3.22814172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.10330935" y3="0.38833518" z3="4.17578596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.66569313" y3="-0.52017757" z3="3.89443669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.77966162" y3="1.02600065" z3="4.77026189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.95316339" y3="-0.01804226" z3="5.09507794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.43524349" y3="0.88602185" z3="5.45617307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.21573069" y3="-0.63972466" z3="4.54794694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.44036268" y3="-0.85589245" z3="6.28259029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.18172366" y3="-1.34733698" z3="8.77094907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.02265712" y3="-2.03251193" z3="8.55504324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50288116" y3="-0.71856091" z3="9.63073711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95909875" y3="-2.1660449" z3="9.24050812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.01827915" y3="-2.31354649" z3="10.33734927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.03974571" y3="-1.5728151" z3="9.07029669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.80455672" y3="-3.55899626" z3="8.61502455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.67593469" y3="-4.17051647" z3="8.91993431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.08518596" y3="-4.04701799" z3="9.06520117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.69071383" y3="-3.62556715" z3="7.08922984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.62445931" y3="-3.24712693" z3="6.63805178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.60725179" y3="-4.69160201" z3="6.79940211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.49840446" y3="-2.85836996" z3="6.51527926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.57021562" y3="-3.00335374" z3="5.42246113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.38915251" y3="-1.77544113" z3="6.6950712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.45444423" y3="-3.1904013" z3="6.96610005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.26597299" y3="-1.76427486" z3="6.0627703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.97311849" y3="-0.46973293" z3="7.56517471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.08163521" y3="0.17065876" z3="7.5858691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.14429235" y3="0.97393381" z3="8.04719282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.32961839" y3="0.45000109" z3="7.09216001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.93615016" y3="1.73526354" z3="8.17646537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25735674" y3="0.22862783" z3="8.8561822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.74985491" y3="1.59592909" z3="8.06069468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66133213" y3="2.3511108" z3="7.26016119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.59734104" y3="2.13886635" z3="9.01453554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.63043495" y3="0.57122012" z3="7.86637049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.79214986" y3="0.01691914" z3="6.92445085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.65466391" y3="-0.17541926" z3="8.68070567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.26771767" y3="1.26644286" z3="7.82460491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.04491869" y3="2.1510682" z3="6.98579828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.79861454" y3="1.34376782" z3="8.84546181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.8191,.3596,1.9447;-1.5984,.94,1.0296;-2.3335,-.5707,1.6406;-.8542,.0691,2.3951;-2.679,1.1596,2.9236;-3.587,1.5076,2.3946;-2.1346,2.0735,3.2281;-3.1033,.3883,4.1758;-3.6657,-.5202,3.8944;-3.7797,1.026,4.7703;-1.9532,-.018,5.0951;-1.4352,.886,5.4562;-1.2157,-.6397,4.5479;-2.4404,-.8559,6.2826;-2.1817,-1.3473,8.7709;-3.0227,-2.0325,8.555;-2.5029,-.7186,9.6307;-.9591,-2.166,9.2405;-1.0183,-2.3135,10.3373;-.0397,-1.5728,9.0703;-.8046,-3.559,8.615;-1.6759,-4.1705,8.9199;.0852,-4.047,9.0652;-.6907,-3.6256,7.0892;-1.6245,-3.2471,6.6381;-.6073,-4.6916,6.7994;.4984,-2.8584,6.5153;.5702,-3.0034,5.4225;.3892,-1.7754,6.6951;1.4544,-3.1904,6.9661;-3.266,-1.7643,6.0628;-1.9731,-.4697,7.5652;-1.0816,.1707,7.5859;-7.1443,.9739,8.0472;-7.3296,.45,7.0922;-7.9362,1.7353,8.1765;-7.2574,.2286,8.8562;-5.7499,1.5959,8.0607;-5.6613,2.3511,7.2602;-5.5973,2.1389,9.0145;-4.6304,.5712,7.8664;-4.7921,.0169,6.9245;-4.6547,-.1754,8.6807;-3.2677,1.2664,7.8246;-3.0449,2.1511,6.9858;-2.7986,1.3438,8.8455;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723521768020</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">0.000209240356 0.000050998123 0.028726282079 0.006366345593</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002150636752 0.001433757835</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008486240 -0.000079891 0.000138453 0.000203643 0.000326095 0.000506163 0.000664636 0.001015595 0.001207235 0.001496200 0.001629517 0.001989555 0.002688924 0.003062362 0.003945122 0.004269059 0.005273064 0.005401140 0.006627837 0.008571980 0.009736081 0.010765628 0.011982935 0.014262587 0.017501147 0.020371526 0.021020171 0.025196653 0.026224973 0.029744764 0.031755144 0.032126133 0.032545222 0.033700097 0.035277288 0.041154927 0.043487104 0.043653760 0.047295947 0.049511579 0.050021143 0.050616354 0.051047681 0.052347974 0.054458773 0.055998654 0.057591218 0.059811163 0.062741846 0.065478212 0.067401552 0.070797853 0.074715756 0.075048945 0.077062719 0.077795537 0.078282545 0.080283217 0.081436164 0.088663531 0.093318466 0.099624790 0.103255760 0.104768582 0.107395499 0.112039016 0.113051691 0.113885368 0.114475022 0.128764339 0.134075420 0.135541921 0.138509033 0.144279893 0.147149156 0.158069349 0.160670627 0.165900557 0.168707992 0.170601941 0.175938502 0.177297098 0.191889707 0.204623200 0.210425738 0.214376954 0.219392287 0.233531390 0.249402454 0.254898789 0.292024755 0.320839953 0.354520961 0.372663493 0.406959401 0.452564131 0.506900759 0.527579382 0.568370179 0.602556440 0.605585181 0.631025140 0.677963203 0.720295756 0.734343483 0.749110097 0.753830847 0.767466049 0.772446531 0.778399071 0.783468323 0.784270580 0.785094777 0.797502161 0.809313790 0.819244532 0.820107285 0.835540497 0.842774501 0.853673438 0.856931463 0.864778465 0.877520611 0.886493370 0.894983015 0.913877885 0.918391446 0.919251046 0.929483087 0.962603836 1.329369063 1.468256738</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="-1.80350457" y3="0.36902117" z3="1.94750898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.58411917" y3="0.95360267" z3="1.03491165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.30472517" y3="-0.56747862" z3="1.63857293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.83739846" y3="0.08949634" z3="2.40372347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.67966882" y3="1.15754765" z3="2.92212038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.58809057" y3="1.4969611" z3="2.38732779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.14729497" y3="2.07690076" z3="3.23306346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.10454397" y3="0.37889062" z3="4.16946232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.65815618" y3="-0.53330032" z3="3.88268963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.78953721" y3="1.00935986" z3="4.76166124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.95598067" y3="-0.01981335" z3="5.09371083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.44437814" y3="0.88770852" z3="5.45446049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.21328898" y3="-0.63861353" z3="4.55091419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.44261405" y3="-0.85662072" z3="6.2820527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.18029377" y3="-1.34463449" z3="8.77100458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.02216562" y3="-2.02950931" z3="8.55806611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.4989608" y3="-0.71438296" z3="9.63056948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95712089" y3="-2.1634443" z3="9.23890789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.01327247" y3="-2.30858353" z3="10.33622187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.03782703" y3="-1.57135369" z3="9.06480437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.80550056" y3="-3.55776374" z3="8.61594147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.67624871" y3="-4.16804932" z3="8.92491638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.08529596" y3="-4.04533806" z3="9.0644117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.69654531" y3="-3.62776309" z3="7.08992578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.63142414" y3="-3.2497426" z3="6.64077427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.6145321" y3="-4.69443271" z3="6.8022107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.49107694" y3="-2.86248913" z3="6.51050293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.55935164" y3="-3.01000597" z3="5.41778619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.38286162" y3="-1.77916066" z3="6.68814385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.44834537" y3="-3.19389939" z3="6.95907213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.26890277" y3="-1.76489393" z3="6.06418967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.97371786" y3="-0.46893315" z3="7.56355884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.08224585" y3="0.17156999" z3="7.58200825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.14427556" y3="0.97280225" z3="8.05594776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.33113038" y3="0.44115878" z3="7.10481731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.93709817" y3="1.73437236" z3="8.18115484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25417232" y3="0.23297426" z3="8.87095595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.75041385" y3="1.59657435" z3="8.06208321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66518006" y3="2.34800329" z3="7.25739884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.59539223" y3="2.14453347" z3="9.01276887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.63072821" y3="0.57177477" z3="7.86939033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.79426472" y3="0.01341625" z3="6.93008219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.65251072" y3="-0.17149544" z3="8.686939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.26856543" y3="1.26757579" z3="7.82143693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.04868642" y3="2.14948033" z3="6.97900611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.79642346" y3="1.34843365" z3="8.84071038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.8035,.369,1.9475;-1.5841,.9536,1.0349;-2.3047,-.5675,1.6386;-.8374,.0895,2.4037;-2.6797,1.1575,2.9221;-3.5881,1.497,2.3873;-2.1473,2.0769,3.2331;-3.1045,.3789,4.1695;-3.6582,-.5333,3.8827;-3.7895,1.0094,4.7617;-1.956,-.0198,5.0937;-1.4444,.8877,5.4545;-1.2133,-.6386,4.5509;-2.4426,-.8566,6.2821;-2.1803,-1.3446,8.771;-3.0222,-2.0295,8.5581;-2.499,-.7144,9.6306;-.9571,-2.1634,9.2389;-1.0133,-2.3086,10.3362;-.0378,-1.5714,9.0648;-.8055,-3.5578,8.6159;-1.6762,-4.168,8.9249;.0853,-4.0453,9.0644;-.6965,-3.6278,7.0899;-1.6314,-3.2497,6.6408;-.6145,-4.6944,6.8022;.4911,-2.8625,6.5105;.5594,-3.01,5.4178;.3829,-1.7792,6.6881;1.4483,-3.1939,6.9591;-3.2689,-1.7649,6.0642;-1.9737,-.4689,7.5636;-1.0822,.1716,7.582;-7.1443,.9728,8.0559;-7.3311,.4412,7.1048;-7.9371,1.7344,8.1812;-7.2542,.233,8.871;-5.7504,1.5966,8.0621;-5.6652,2.348,7.2574;-5.5954,2.1445,9.0128;-4.6307,.5718,7.8694;-4.7943,.0134,6.9301;-4.6525,-.1715,8.6869;-3.2686,1.2676,7.8214;-3.0487,2.1495,6.979;-2.7964,1.3484,8.8407;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723521129652</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">0.000431346721 0.000111694857 0.031383661978 0.009486474680</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008487447 -0.000108332 0.000092496 0.000200439 0.000322233 0.000461270 0.000653613 0.001010629 0.001205889 0.001496208 0.001640851 0.001988722 0.002693825 0.003133399 0.003973069 0.004285702 0.005286066 0.005411187 0.006626821 0.008577262 0.009737044 0.010771568 0.011988579 0.014261791 0.017512603 0.020371442 0.021021843 0.025197760 0.026226849 0.029747547 0.031755310 0.032126469 0.032546735 0.033700220 0.035280387 0.041156187 0.043487130 0.043653909 0.047296094 0.049511898 0.050021163 0.050617517 0.051047734 0.052360547 0.054459226 0.055996253 0.057594650 0.059829737 0.062745515 0.065484806 0.067402134 0.070797786 0.074715703 0.075052418 0.077062087 0.077797028 0.078284997 0.080308010 0.081445788 0.088663543 0.093319789 0.099626361 0.103256141 0.104770678 0.107395381 0.112041773 0.113060434 0.113887416 0.114477399 0.128770409 0.134080390 0.135545518 0.138509895 0.144296550 0.147155355 0.158070821 0.160689242 0.165917801 0.168749494 0.170602625 0.175955510 0.177305042 0.191908723 0.204670230 0.210426768 0.214387826 0.219496479 0.233616374 0.249533899 0.254918733 0.292042734 0.320865166 0.354605675 0.372696856 0.407020946 0.452579274 0.506909048 0.527708641 0.568374030 0.602566282 0.605588246 0.631032723 0.677974604 0.720302934 0.734343651 0.749110453 0.753839611 0.767469351 0.772467887 0.778404460 0.783470768 0.784271855 0.785121655 0.797502566 0.809345223 0.819257515 0.820107788 0.835553885 0.842787374 0.853685847 0.856945847 0.864846497 0.877563945 0.886499359 0.895013483 0.913880229 0.918395077 0.919254235 0.929489656 0.962612425 1.329369020 1.468257340</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="-1.8222255" y3="0.37615471" z3="1.94385224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.60554535" y3="0.96056367" z3="1.03040968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.33610883" y3="-0.55409325" z3="1.63773044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.85490559" y3="0.08548687" z3="2.39012989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.68069814" y3="1.17089664" z3="2.92877138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.59102056" y3="1.52026606" z3="2.40384152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.1365717" y3="2.0843247" z3="3.23621802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.10082513" y3="0.39361029" z3="4.17850347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.66323427" y3="-0.51414265" z3="3.89462357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.77556756" y3="1.02841286" z3="4.77775881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.94755597" y3="-0.01546146" z3="5.09296719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.42761199" y3="0.8877974" z3="5.45305216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.2129083" y3="-0.63738927" z3="4.54243903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.43222055" y3="-0.8536256" z3="6.2812191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.17553866" y3="-1.3394552" z3="8.77148071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.01722275" y3="-2.02443579" z3="8.55804917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49515102" y3="-0.70893771" z3="9.63045987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95271343" y3="-2.1583131" z3="9.24069157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.00584029" y3="-2.29667369" z3="10.33902983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.03243379" y3="-1.56963628" z3="9.0602427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.8066945" y3="-3.55678374" z3="8.62562135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.67818993" y3="-4.16292237" z3="8.94082289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.08412641" y3="-4.04422568" z3="9.07419727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.70269443" y3="-3.63547056" z3="7.09971046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.63742005" y3="-3.25627437" z3="6.65121722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.62504864" y3="-4.70386037" z3="6.81739733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.48552289" y3="-2.87701023" z3="6.5126737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.55009726" y3="-3.03047727" z3="5.42056826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.38123617" y3="-1.79243394" z3="6.68482456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.44299394" y3="-3.20895305" z3="6.96016514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.25462883" y3="-1.76481972" z3="6.06204386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.96858917" y3="-0.46307573" z3="7.56427741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.07743122" y3="0.17787929" z3="7.58438902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.14163862" y3="0.95984881" z3="8.04192821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.32179901" y3="0.41962609" z3="7.09403757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.93833909" y3="1.71922416" z3="8.15733076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25230323" y3="0.22599578" z3="8.86229374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.7501144" y3="1.58888276" z3="8.04973157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66439032" y3="2.33606049" z3="7.24138457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.60052065" y3="2.14246119" z3="8.99782749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.62669107" y3="0.56677376" z3="7.86632028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.78582145" y3="0.0041253" z3="6.92903924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.6500936" y3="-0.17297514" z3="8.68692607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.2655199" y3="1.26538238" z3="7.82065091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.0472961" y3="2.14957017" z3="6.9795864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.79682187" y3="1.34855898" z3="8.8414526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.8222,.3762,1.9439;-1.6055,.9606,1.0304;-2.3361,-.5541,1.6377;-.8549,.0855,2.3901;-2.6807,1.1709,2.9288;-3.591,1.5203,2.4038;-2.1366,2.0843,3.2362;-3.1008,.3936,4.1785;-3.6632,-.5141,3.8946;-3.7756,1.0284,4.7778;-1.9476,-.0155,5.093;-1.4276,.8878,5.4531;-1.2129,-.6374,4.5424;-2.4322,-.8536,6.2812;-2.1755,-1.3395,8.7715;-3.0172,-2.0244,8.558;-2.4952,-.7089,9.6305;-.9527,-2.1583,9.2407;-1.0058,-2.2967,10.339;-.0324,-1.5696,9.0602;-.8067,-3.5568,8.6256;-1.6782,-4.1629,8.9408;.0841,-4.0442,9.0742;-.7027,-3.6355,7.0997;-1.6374,-3.2563,6.6512;-.625,-4.7039,6.8174;.4855,-2.877,6.5127;.5501,-3.0305,5.4206;.3812,-1.7924,6.6848;1.443,-3.209,6.9602;-3.2546,-1.7648,6.062;-1.9686,-.4631,7.5643;-1.0774,.1779,7.5844;-7.1416,.9598,8.0419;-7.3218,.4196,7.094;-7.9383,1.7192,8.1573;-7.2523,.226,8.8623;-5.7501,1.5889,8.0497;-5.6644,2.3361,7.2414;-5.6005,2.1425,8.9978;-4.6267,.5668,7.8663;-4.7858,.0041,6.929;-4.6501,-.173,8.6869;-3.2655,1.2654,7.8207;-3.0473,2.1496,6.9796;-2.7968,1.3486,8.8415;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723518377170</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">0.000722291087 0.000123554770 0.026698531719 0.008534103468</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008486987 -0.000015224 0.000132328 0.000200520 0.000308306 0.000345368 0.000658332 0.001037054 0.001143776 0.001497692 0.001646180 0.001991750 0.002698210 0.003202032 0.003969921 0.004284112 0.005290986 0.005418132 0.006627113 0.008582578 0.009737283 0.010773141 0.011990379 0.014265610 0.017520273 0.020371250 0.021022893 0.025196946 0.026228574 0.029749250 0.031755776 0.032126818 0.032547660 0.033700207 0.035280413 0.041158011 0.043487161 0.043653965 0.047294745 0.049511850 0.050021425 0.050617569 0.051048015 0.052361501 0.054459205 0.055993909 0.057596898 0.059827584 0.062745045 0.065492085 0.067402344 0.070798870 0.074718427 0.075054377 0.077063783 0.077798883 0.078283957 0.080308350 0.081474095 0.088664684 0.093320260 0.099626807 0.103256042 0.104771431 0.107395212 0.112048613 0.113060843 0.113887959 0.114478291 0.128770489 0.134080496 0.135548148 0.138509505 0.144313826 0.147159737 0.158071343 0.160696886 0.165917108 0.168754571 0.170610162 0.175959232 0.177305384 0.191910715 0.204712038 0.210471869 0.214409214 0.219519833 0.233622496 0.249659580 0.254988981 0.292043151 0.320876032 0.354644934 0.372800291 0.407030611 0.452581332 0.506916138 0.527869536 0.568376262 0.602585136 0.605590184 0.631035301 0.677981831 0.720311274 0.734345139 0.749111205 0.753842153 0.767471239 0.772533890 0.778404424 0.783473156 0.784271898 0.785143560 0.797505755 0.809396789 0.819257786 0.820108222 0.835560436 0.842792022 0.853701266 0.856949826 0.864849843 0.877601424 0.886501473 0.895021638 0.913880521 0.918396130 0.919259135 0.929489223 0.962616356 1.329372453 1.468257707</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="-1.8228528" y3="0.35687328" z3="1.94283039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.60008476" y3="0.93696336" z3="1.02818163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.34392375" y3="-0.5699048" z3="1.6385263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.85883252" y3="0.05932368" z3="2.39113745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.67590444" y3="1.16147173" z3="2.92421794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.58366903" y3="1.51425545" z3="2.39764617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.12591255" y3="2.07276172" z3="3.22739966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.10079164" y3="0.39217198" z3="4.17741103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.66450356" y3="-0.51587199" z3="3.89726758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.77571974" y3="1.03121806" z3="4.7718974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.95081351" y3="-0.01478112" z3="5.09649906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.43312493" y3="0.88909013" z3="5.45805521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.21329832" y3="-0.63611145" z3="4.54935552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.43828957" y3="-0.85312483" z3="6.28345753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.18096089" y3="-1.34547199" z3="8.77186753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.02284494" y3="-2.02948822" z3="8.55608127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50070786" y3="-0.71693929" z3="9.63229641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95906323" y3="-2.1660568" z3="9.24003587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.01764778" y3="-2.31393127" z3="10.33685847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.03900375" y3="-1.57406574" z3="9.069422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.80692779" y3="-3.5589694" z3="8.61392394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.67951292" y3="-4.16902547" z3="8.91832245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.0818198" y3="-4.04877189" z3="9.06413994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.69281324" y3="-3.62507419" z3="7.08810122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.62601724" y3="-3.24527227" z3="6.63687796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.61066607" y3="-4.6911245" z3="6.7977789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.49747445" y3="-2.8591073" z3="6.5148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.56934364" y3="-3.00377874" z3="5.42189583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.38963802" y3="-1.77605094" z3="6.69506191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.45308013" y3="-3.19251863" z3="6.96572261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.26363823" y3="-1.76154584" z3="6.06298132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.97239039" y3="-0.466906" z3="7.56671765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.08070259" y3="0.17322981" z3="7.58800588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.1441658" y3="0.96930706" z3="8.04644281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.32877165" y3="0.43953842" z3="7.09497261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.9368323" y3="1.73012412" z3="8.17097768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25654416" y3="0.22900158" z3="8.85993495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.75074234" y3="1.59361092" z3="8.05615533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.6631103" y3="2.34359198" z3="7.25053492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.59947348" y3="2.14345686" z3="9.00631383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.62958102" y3="0.56940708" z3="7.86932971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.78932275" y3="0.00951868" z3="6.93017846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.65406826" y3="-0.17277011" z3="8.68790655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.26733204" y3="1.26605979" z3="7.82625142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.04636448" y3="2.15095207" z3="6.98698815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.79839825" y3="1.34519123" z3="8.8471278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.8229,.3569,1.9428;-1.6001,.937,1.0282;-2.3439,-.5699,1.6385;-.8588,.0593,2.3911;-2.6759,1.1615,2.9242;-3.5837,1.5143,2.3976;-2.1259,2.0728,3.2274;-3.1008,.3922,4.1774;-3.6645,-.5159,3.8973;-3.7757,1.0312,4.7719;-1.9508,-.0148,5.0965;-1.4331,.8891,5.4581;-1.2133,-.6361,4.5494;-2.4383,-.8531,6.2835;-2.181,-1.3455,8.7719;-3.0228,-2.0295,8.5561;-2.5007,-.7169,9.6323;-.9591,-2.1661,9.24;-1.0176,-2.3139,10.3369;-.039,-1.5741,9.0694;-.8069,-3.559,8.6139;-1.6795,-4.169,8.9183;.0818,-4.0488,9.0641;-.6928,-3.6251,7.0881;-1.626,-3.2453,6.6369;-.6107,-4.6911,6.7978;.4975,-2.8591,6.5148;.5693,-3.0038,5.4219;.3896,-1.7761,6.6951;1.4531,-3.1925,6.9657;-3.2636,-1.7615,6.063;-1.9724,-.4669,7.5667;-1.0807,.1732,7.588;-7.1442,.9693,8.0464;-7.3288,.4395,7.095;-7.9368,1.7301,8.171;-7.2565,.229,8.8599;-5.7507,1.5936,8.0562;-5.6631,2.3436,7.2505;-5.5995,2.1435,9.0063;-4.6296,.5694,7.8693;-4.7893,.0095,6.9302;-4.6541,-.1728,8.6879;-3.2673,1.2661,7.8263;-3.0464,2.151,6.987;-2.7984,1.3452,8.8471;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723520565882</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">0.000608829265 0.000099304560 0.035833959533 0.008598190843</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008486324 -0.000034708 0.000148927 0.000163797 0.000312258 0.000392506 0.000673977 0.001048776 0.001131958 0.001495662 0.001647838 0.001996086 0.002705597 0.003416597 0.003993393 0.004286632 0.005302742 0.005446239 0.006628099 0.008606503 0.009737307 0.010787696 0.012011031 0.014279125 0.017533017 0.020371329 0.021025450 0.025197999 0.026229747 0.029754749 0.031758379 0.032127972 0.032550468 0.033700953 0.035281787 0.041161211 0.043487255 0.043654147 0.047295014 0.049512041 0.050022276 0.050626106 0.051048912 0.052362598 0.054459120 0.055999900 0.057596925 0.059831238 0.062748677 0.065490805 0.067403338 0.070799187 0.074718821 0.075053384 0.077063910 0.077799951 0.078288848 0.080314497 0.081488828 0.088664203 0.093321240 0.099626972 0.103256589 0.104773979 0.107396016 0.112068359 0.113062654 0.113890175 0.114480080 0.128773722 0.134082898 0.135556797 0.138510486 0.144358234 0.147161406 0.158071795 0.160717955 0.165925258 0.168772858 0.170643240 0.175970122 0.177320191 0.191914826 0.204719473 0.210517690 0.214447973 0.219557937 0.233675231 0.249724180 0.255031800 0.292055835 0.320916137 0.354684231 0.373033938 0.407073856 0.452587031 0.506936339 0.528279484 0.568378850 0.602599089 0.605593687 0.631048276 0.677988757 0.720322119 0.734348261 0.749113897 0.753850064 0.767473860 0.772637430 0.778408064 0.783475715 0.784273360 0.785220472 0.797509130 0.809426021 0.819265732 0.820109157 0.835563685 0.842794263 0.853740819 0.856956504 0.864880989 0.877612338 0.886509240 0.895034849 0.913886536 0.918397860 0.919261750 0.929493967 0.962617979 1.329376248 1.468259412</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="-1.81174824" y3="0.37816249" z3="1.94569298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.59331271" y3="0.96670256" z3="1.03538082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.31471732" y3="-0.55588885" z3="1.63335739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.84555419" y3="0.09515763" z3="2.3987837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.68452865" y3="1.16309958" z3="2.92563494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.59398772" y3="1.50497512" z3="2.39467771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.15106405" y3="2.0808365" z3="3.23849062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.10627588" y3="0.38028413" z3="4.17149483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.66126385" y3="-0.53048473" z3="3.88313637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.78905937" y3="1.00940788" z3="4.76748735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.95536718" y3="-0.02242144" z3="5.09127487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.44009293" y3="0.88344705" z3="5.45131531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.21623434" y3="-0.64237082" z3="4.54473731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.44038566" y3="-0.85961105" z3="6.28017682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.17918466" y3="-1.34544832" z3="8.76978446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.01948648" y3="-2.03208628" z3="8.55596578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50100569" y3="-0.7145497" z3="9.62778318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95550276" y3="-2.16143607" z3="9.24153484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.0120667" y3="-2.30276958" z3="10.33929094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.03658669" y3="-1.56923145" z3="9.06579228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.80265475" y3="-3.55774494" z3="8.62334724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.67252107" y3="-4.16797412" z3="8.93502889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.08908907" y3="-4.04298906" z3="9.07262394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.69501194" y3="-3.63218505" z3="7.09754294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.63005813" y3="-3.25486217" z3="6.64793893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.61370723" y3="-4.69976325" z3="6.81281776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.49248392" y3="-2.86899195" z3="6.51504938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.55973269" y3="-3.01958367" z3="5.4227447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.38482955" y3="-1.78505013" z3="6.68971915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.45003188" y3="-3.19964066" z3="6.96374495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.26594397" y3="-1.76867482" z3="6.06262203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.9716291" y3="-0.47113316" z3="7.56146286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.08061048" y3="0.16997735" z3="7.57996323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.14312529" y3="0.97347843" z3="8.04968986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.33221035" y3="0.4500304" z3="7.09560997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.93382251" y3="1.7350125" z3="8.18180724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25377624" y3="0.22834752" z3="8.85908933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.74870948" y3="1.59541962" z3="8.05819654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66249075" y3="2.34910154" z3="7.25570978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.59370909" y3="2.14056585" z3="9.01057813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.62937698" y3="0.57046603" z3="7.86371856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.79232649" y3="0.01391435" z3="6.92304813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.65165472" y3="-0.17458495" z3="8.67977227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.26721411" y3="1.26651706" z3="7.81855449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.04586046" y3="2.14905796" z3="6.97733881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.79629771" y3="1.34597086" z3="8.83837664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.8117,.3782,1.9457;-1.5933,.9667,1.0354;-2.3147,-.5559,1.6334;-.8456,.0952,2.3988;-2.6845,1.1631,2.9256;-3.594,1.505,2.3947;-2.1511,2.0808,3.2385;-3.1063,.3803,4.1715;-3.6613,-.5305,3.8831;-3.7891,1.0094,4.7675;-1.9554,-.0224,5.0913;-1.4401,.8834,5.4513;-1.2162,-.6424,4.5447;-2.4404,-.8596,6.2802;-2.1792,-1.3454,8.7698;-3.0195,-2.0321,8.556;-2.501,-.7145,9.6278;-.9555,-2.1614,9.2415;-1.0121,-2.3028,10.3393;-.0366,-1.5692,9.0658;-.8027,-3.5577,8.6233;-1.6725,-4.168,8.935;.0891,-4.043,9.0726;-.695,-3.6322,7.0975;-1.6301,-3.2549,6.6479;-.6137,-4.6998,6.8128;.4925,-2.869,6.515;.5597,-3.0196,5.4227;.3848,-1.7851,6.6897;1.45,-3.1996,6.9637;-3.2659,-1.7687,6.0626;-1.9716,-.4711,7.5615;-1.0806,.17,7.58;-7.1431,.9735,8.0497;-7.3322,.45,7.0956;-7.9338,1.735,8.1818;-7.2538,.2283,8.8591;-5.7487,1.5954,8.0582;-5.6625,2.3491,7.2557;-5.5937,2.1406,9.0106;-4.6294,.5705,7.8637;-4.7923,.0139,6.923;-4.6517,-.1746,8.6798;-3.2672,1.2665,7.8186;-3.0459,2.1491,6.9773;-2.7963,1.346,8.8384;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723520472429</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">0.000663205494 0.000103634648 0.025357842333 0.008338133764</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008486388 0.000025352 0.000132317 0.000152881 0.000319455 0.000411847 0.000674544 0.001046016 0.001182189 0.001499538 0.001650510 0.001997652 0.002709586 0.003461729 0.003998355 0.004290484 0.005304709 0.005455805 0.006627938 0.008609725 0.009737988 0.010788340 0.012013400 0.014285262 0.017538451 0.020371337 0.021026303 0.025198707 0.026230736 0.029755576 0.031759073 0.032129864 0.032552884 0.033701096 0.035282105 0.041162613 0.043487250 0.043654195 0.047295296 0.049512029 0.050022163 0.050637093 0.051049340 0.052363552 0.054459461 0.056001334 0.057597538 0.059833055 0.062749951 0.065494604 0.067404532 0.070799134 0.074718659 0.075053705 0.077064043 0.077803355 0.078291137 0.080317357 0.081489689 0.088664252 0.093321485 0.099627208 0.103256453 0.104774712 0.107395949 0.112076397 0.113063444 0.113890140 0.114482567 0.128773787 0.134083320 0.135560142 0.138509949 0.144374600 0.147164844 0.158072187 0.160728481 0.165928273 0.168774787 0.170657823 0.175975666 0.177323005 0.191919529 0.204731686 0.210527819 0.214476065 0.219579275 0.233671789 0.249729157 0.255053838 0.292060749 0.320932301 0.354687672 0.373123094 0.407079059 0.452588059 0.506940676 0.528424457 0.568379980 0.602602513 0.605597037 0.631050979 0.677991286 0.720327534 0.734348541 0.749114471 0.753850726 0.767475414 0.772666600 0.778409264 0.783478284 0.784274102 0.785262261 0.797509744 0.809431719 0.819267095 0.820109529 0.835566954 0.842795754 0.853774062 0.856957743 0.864886476 0.877633547 0.886509815 0.895039926 0.913888349 0.918404126 0.919262527 0.929496715 0.962618872 1.329376499 1.468259753</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="-1.82362302" y3="0.36220614" z3="1.94429233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.60299161" y3="0.94527748" z3="1.03095982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.33854193" y3="-0.56692831" z3="1.63754434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.85863414" y3="0.06979979" z3="2.39360352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.68270994" y3="1.15970993" z3="2.92583786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.59109786" y3="1.50943241" z3="2.39831933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.13791452" y3="2.07267815" z3="3.23257881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.10638341" y3="0.38554123" z3="4.17636457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.67035459" y3="-0.52158936" z3="3.89333087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.78119526" y3="1.02278812" z3="4.77321064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.95524462" y3="-0.02452144" z3="5.09316472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.43340361" y3="0.87810143" z3="5.45298367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.22106106" y3="-0.64885384" z3="4.54418096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.44271324" y3="-0.86072334" z3="6.28176478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.18421266" y3="-1.35037897" z3="8.77023193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.02508172" y3="-2.03560808" z3="8.55415863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50596674" y3="-0.72078258" z3="9.62926774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96232887" y3="-2.16884324" z3="9.2418241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.0250193" y3="-2.31870361" z3="10.33818495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.04302998" y3="-1.57424516" z3="9.0759297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.80415457" y3="-3.56035334" z3="8.61405411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.67629015" y3="-4.1732024" z3="8.91409174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.08410674" y3="-4.04853808" z3="9.06695782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.68372894" y3="-3.62395076" z3="7.08859428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.61626181" y3="-3.24646425" z3="6.63427294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.5973264" y3="-4.68930221" z3="6.79728653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.50666137" y3="-2.85392854" z3="6.52111166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.58397681" y3="-2.99738009" z3="5.42845306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.39466384" y3="-1.77148551" z3="6.70178569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.46108102" y3="-3.18486805" z3="6.97606286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.26927502" y3="-1.7685422" z3="6.06303964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.97433797" y3="-0.47411941" z3="7.56372426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.08234493" y3="0.16547555" z3="7.58380324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.14328725" y3="0.97976126" z3="8.04655131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.32909507" y3="0.4544371" z3="7.09160473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.93446086" y3="1.74271684" z3="8.17443382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25732199" y3="0.23527622" z3="8.85660921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.74774832" y3="1.59948749" z3="8.06007562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65817123" y3="2.35523926" z3="7.26012222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.59372894" y3="2.14124528" z3="9.01433744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.63042691" y3="0.57277594" z3="7.86429534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.79364097" y3="0.01997967" z3="6.9218787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.6558761" y3="-0.17475575" z3="8.67771651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.26659057" y3="1.26547057" z3="7.82256441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.04189827" y3="2.14930921" z3="6.98350265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.79698425" y3="1.34181565" z3="8.84322517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.8236,.3622,1.9443;-1.603,.9453,1.031;-2.3385,-.5669,1.6375;-.8586,.0698,2.3936;-2.6827,1.1597,2.9258;-3.5911,1.5094,2.3983;-2.1379,2.0727,3.2326;-3.1064,.3855,4.1764;-3.6704,-.5216,3.8933;-3.7812,1.0228,4.7732;-1.9552,-.0245,5.0932;-1.4334,.8781,5.453;-1.2211,-.6489,4.5442;-2.4427,-.8607,6.2818;-2.1842,-1.3504,8.7702;-3.0251,-2.0356,8.5542;-2.506,-.7208,9.6293;-.9623,-2.1688,9.2418;-1.025,-2.3187,10.3382;-.043,-1.5742,9.0759;-.8042,-3.5604,8.6141;-1.6763,-4.1732,8.9141;.0841,-4.0485,9.067;-.6837,-3.624,7.0886;-1.6163,-3.2465,6.6343;-.5973,-4.6893,6.7973;.5067,-2.8539,6.5211;.584,-2.9974,5.4285;.3947,-1.7715,6.7018;1.4611,-3.1849,6.9761;-3.2693,-1.7685,6.063;-1.9743,-.4741,7.5637;-1.0823,.1655,7.5838;-7.1433,.9798,8.0466;-7.3291,.4544,7.0916;-7.9345,1.7427,8.1744;-7.2573,.2353,8.8566;-5.7477,1.5995,8.0601;-5.6582,2.3552,7.2601;-5.5937,2.1412,9.0143;-4.6304,.5728,7.8643;-4.7936,.02,6.9219;-4.6559,-.1748,8.6777;-3.2666,1.2655,7.8226;-3.0419,2.1493,6.9835;-2.797,1.3418,8.8432;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723520308392</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">0.000519985506 0.000106320709 0.029440154363 0.008543508642</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008488104 0.000020547 0.000129979 0.000160334 0.000329594 0.000400759 0.000673108 0.001047985 0.001208679 0.001501146 0.001654543 0.002002649 0.002707635 0.003491491 0.004000716 0.004304892 0.005307086 0.005458081 0.006628695 0.008610592 0.009740832 0.010789261 0.012015558 0.014292554 0.017540061 0.020371762 0.021028986 0.025200761 0.026232825 0.029755819 0.031759344 0.032131273 0.032554956 0.033701314 0.035282936 0.041163212 0.043487225 0.043654549 0.047295204 0.049512118 0.050022501 0.050638690 0.051049806 0.052366111 0.054459317 0.056002520 0.057598142 0.059849053 0.062753865 0.065494603 0.067402782 0.070799364 0.074719069 0.075053089 0.077064460 0.077805328 0.078291397 0.080321021 0.081490728 0.088664076 0.093321663 0.099627252 0.103256760 0.104774935 0.107395971 0.112078761 0.113064814 0.113890386 0.114482954 0.128776212 0.134086031 0.135561290 0.138510369 0.144380173 0.147170553 0.158072350 0.160730165 0.165938795 0.168786726 0.170663171 0.175988024 0.177328625 0.191937324 0.204737718 0.210542371 0.214479945 0.219584787 0.233707416 0.249734212 0.255056306 0.292102889 0.320936128 0.354700555 0.373171458 0.407092689 0.452592974 0.506941652 0.528473923 0.568394190 0.602607031 0.605598766 0.631074399 0.678013303 0.720328965 0.734352494 0.749114619 0.753859255 0.767475961 0.772683214 0.778414164 0.783484153 0.784275395 0.785272392 0.797510070 0.809436959 0.819272704 0.820111506 0.835578326 0.842796435 0.853788419 0.856959271 0.864914967 0.877634238 0.886511144 0.895043123 0.913890428 0.918405132 0.919263569 0.929499125 0.962619705 1.329386809 1.468260844</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="-1.80715519" y3="0.36271465" z3="1.94575568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.58519096" y3="0.94402789" z3="1.03164521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.31606562" y3="-0.56998312" z3="1.63955276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.84276315" y3="0.07648377" z3="2.40025719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.67467131" y3="1.15908692" z3="2.92090393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.58205556" y3="1.50306509" z3="2.38798601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.13549035" y3="2.07549201" z3="3.22755273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.10079525" y3="0.38635686" z3="4.17155781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.65902388" y3="-0.52420899" z3="3.88833629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.78162381" y3="1.02160523" z3="4.76362336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.9522368" y3="-0.01550342" z3="5.09476195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.4379128" y3="0.89061039" z3="5.45611913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.21131801" y3="-0.6358364" z3="4.55066049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.43999878" y3="-0.85296577" z3="6.28225813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.17992508" y3="-1.34324328" z3="8.77105717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.02129863" y3="-2.02837909" z3="8.55684588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49959512" y3="-0.71409113" z3="9.63106648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95646575" y3="-2.16194525" z3="9.23867933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.01170682" y3="-2.30626841" z3="10.33614577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.03709171" y3="-1.57027824" z3="9.06335119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.8058879" y3="-3.55677546" z3="8.61646694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.67642034" y3="-4.16666101" z3="8.92702069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.08543214" y3="-4.04432847" z3="9.06399436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.69912081" y3="-3.62754367" z3="7.09034009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.63416688" y3="-3.248478" z3="6.64230387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.61876919" y3="-4.69444269" z3="6.80284366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.48857859" y3="-2.86377985" z3="6.50891105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.55453666" y3="-3.01116897" z3="5.41602558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.38223053" y3="-1.7802688" z3="6.68697503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.44630695" y3="-3.1966169" z3="6.95557994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.26538053" y3="-1.76158211" z3="6.06270096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.97311797" y3="-0.46591556" z3="7.56475538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.08194822" y3="0.17494258" z3="7.58479504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.14513946" y3="0.9676836" z3="8.05551054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.33085689" y3="0.43691421" z3="7.10377502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.93924067" y3="1.72775612" z3="8.18149008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25421871" y3="0.22676584" z3="8.8694504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.75217973" y3="1.59343063" z3="8.06273695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66769284" y3="2.34602916" z3="7.25928737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.5981697" y3="2.14005849" z3="9.01415931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.63115324" y3="0.57051187" z3="7.8687347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.793401" y3="0.01421447" z3="6.92822807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.65300224" y3="-0.17444069" z3="8.68458035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.26962644" y3="1.26782148" z3="7.82327906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.04992862" y3="2.15143261" z3="6.9824541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.79924772" y3="1.34815765" z3="8.84337322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.8072,.3627,1.9458;-1.5852,.944,1.0316;-2.3161,-.57,1.6396;-.8428,.0765,2.4003;-2.6747,1.1591,2.9209;-3.5821,1.5031,2.388;-2.1355,2.0755,3.2276;-3.1008,.3864,4.1716;-3.659,-.5242,3.8883;-3.7816,1.0216,4.7636;-1.9522,-.0155,5.0948;-1.4379,.8906,5.4561;-1.2113,-.6358,4.5507;-2.44,-.853,6.2823;-2.1799,-1.3432,8.7711;-3.0213,-2.0284,8.5568;-2.4996,-.7141,9.6311;-.9565,-2.1619,9.2387;-1.0117,-2.3063,10.3361;-.0371,-1.5703,9.0634;-.8059,-3.5568,8.6165;-1.6764,-4.1667,8.927;.0854,-4.0443,9.064;-.6991,-3.6275,7.0903;-1.6342,-3.2485,6.6423;-.6188,-4.6944,6.8028;.4886,-2.8638,6.5089;.5545,-3.0112,5.416;.3822,-1.7803,6.687;1.4463,-3.1966,6.9556;-3.2654,-1.7616,6.0627;-1.9731,-.4659,7.5648;-1.0819,.1749,7.5848;-7.1451,.9677,8.0555;-7.3309,.4369,7.1038;-7.9392,1.7278,8.1815;-7.2542,.2268,8.8695;-5.7522,1.5934,8.0627;-5.6677,2.346,7.2593;-5.5982,2.1401,9.0142;-4.6312,.5705,7.8687;-4.7934,.0142,6.9282;-4.653,-.1744,8.6846;-3.2696,1.2678,7.8233;-3.0499,2.1514,6.9825;-2.7992,1.3482,8.8434;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723521660244</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">0.000385008785 0.000068875525 0.008723108088 0.002737152229</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008490611 0.000070361 0.000143105 0.000174144 0.000321337 0.000388083 0.000678720 0.001047956 0.001220526 0.001501646 0.001657206 0.002001924 0.002711746 0.003538640 0.004008043 0.004317763 0.005311787 0.005461451 0.006628447 0.008613468 0.009744636 0.010791063 0.012020447 0.014300487 0.017542504 0.020372582 0.021030634 0.025203108 0.026234065 0.029756560 0.031759796 0.032132647 0.032557758 0.033701585 0.035284148 0.041164179 0.043487234 0.043655117 0.047295343 0.049512047 0.050022429 0.050642009 0.051050167 0.052368132 0.054459229 0.055999954 0.057598693 0.059856986 0.062759962 0.065499797 0.067401831 0.070799315 0.074718607 0.075053208 0.077064625 0.077805939 0.078289123 0.080323940 0.081491818 0.088664075 0.093321991 0.099627409 0.103256777 0.104775226 0.107396359 0.112083196 0.113066203 0.113890766 0.114483987 0.128778041 0.134089959 0.135563847 0.138510222 0.144390581 0.147171042 0.158073081 0.160741956 0.165945638 0.168796002 0.170671425 0.175998029 0.177331074 0.191957868 0.204748657 0.210551403 0.214489711 0.219610421 0.233727708 0.249748237 0.255061758 0.292122829 0.320949888 0.354715810 0.373257070 0.407101958 0.452597732 0.506943078 0.528592528 0.568399667 0.602611078 0.605600035 0.631084525 0.678024694 0.720331656 0.734353192 0.749114678 0.753867652 0.767476576 0.772718225 0.778419642 0.783487069 0.784275775 0.785303383 0.797510007 0.809443917 0.819277035 0.820112194 0.835582323 0.842797430 0.853806061 0.856960707 0.864934867 0.877638510 0.886512528 0.895051072 0.913891355 0.918409729 0.919265373 0.929499518 0.962621679 1.329390822 1.468261331</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="-1.81322644" y3="0.36240274" z3="1.9449117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.5921041" y3="0.94408637" z3="1.03081063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.3245973" y3="-0.56915262" z3="1.63900317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.84831871" y3="0.07398205" z3="2.39719047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.67737207" y3="1.15953492" z3="2.92261625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.58528073" y3="1.50571643" z3="2.39187392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.13587413" y3="2.07469171" z3="3.22916973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.10243147" y3="0.3862493" z3="4.17328351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.66182465" y3="-0.52352923" z3="3.89020135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.78179312" y3="1.02166687" z3="4.76663943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.95317932" y3="-0.01728297" z3="5.09472084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.43801909" y3="0.88806735" z3="5.45601722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.21345661" y3="-0.63753724" z3="4.54941079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.44033585" y3="-0.85505074" z3="6.28225022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.18079384" y3="-1.34539369" z3="8.77093389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.02204372" y3="-2.03049655" z3="8.55609389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50107337" y3="-0.71616196" z3="9.63068613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95786278" y3="-2.16412274" z3="9.23972978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.01523694" y3="-2.30995484" z3="10.33687233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.03848217" y3="-1.57170271" z3="9.06705343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.80523246" y3="-3.55805611" z3="8.61603752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.67626378" y3="-4.16869741" z3="8.92359367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.08515847" y3="-4.04583501" z3="9.06515989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.69452419" y3="-3.62689305" z3="7.09013618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.6288858" y3="-3.24847696" z3="6.64021489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.61221579" y3="-4.69335802" z3="6.80168199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.49377931" y3="-2.86116679" z3="6.51269323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.56325977" y3="-3.00772765" z3="5.41995603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.38542928" y3="-1.77795935" z3="6.69114198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.45053705" y3="-3.19303272" z3="6.96202932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.26589266" y3="-1.76355815" z3="6.0627798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.97303746" y3="-0.46830058" z3="7.56465942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.08169914" y3="0.17234456" z3="7.58479274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.14456681" y3="0.97143588" z3="8.05125045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.33066186" y3="0.44486794" z3="7.09772408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.93704976" y3="1.73234023" z3="8.17964708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25572759" y3="0.22797327" z3="8.86231183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.75071285" y3="1.59488943" z3="8.06142992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66413782" y3="2.34862956" z3="7.25924491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.5973061" y3="2.13992547" z3="9.0139832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.63059989" y3="0.57081862" z3="7.86754995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.79271011" y3="0.01490476" z3="6.92657113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.65343704" y3="-0.17460774" z3="8.68308645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.26846001" y3="1.26705282" z3="7.82349402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.04730476" y3="2.15090251" z3="6.98341438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.79840046" y3="1.34602825" z3="8.84383544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.8132,.3624,1.9449;-1.5921,.9441,1.0308;-2.3246,-.5692,1.639;-.8483,.074,2.3972;-2.6774,1.1595,2.9226;-3.5853,1.5057,2.3919;-2.1359,2.0747,3.2292;-3.1024,.3862,4.1733;-3.6618,-.5235,3.8902;-3.7818,1.0217,4.7666;-1.9532,-.0173,5.0947;-1.438,.8881,5.456;-1.2135,-.6375,4.5494;-2.4403,-.8551,6.2823;-2.1808,-1.3454,8.7709;-3.022,-2.0305,8.5561;-2.5011,-.7162,9.6307;-.9579,-2.1641,9.2397;-1.0152,-2.31,10.3369;-.0385,-1.5717,9.0671;-.8052,-3.5581,8.616;-1.6763,-4.1687,8.9236;.0852,-4.0458,9.0652;-.6945,-3.6269,7.0901;-1.6289,-3.2485,6.6402;-.6122,-4.6934,6.8017;.4938,-2.8612,6.5127;.5633,-3.0077,5.42;.3854,-1.778,6.6911;1.4505,-3.193,6.962;-3.2659,-1.7636,6.0628;-1.973,-.4683,7.5647;-1.0817,.1723,7.5848;-7.1446,.9714,8.0513;-7.3307,.4449,7.0977;-7.937,1.7323,8.1796;-7.2557,.228,8.8623;-5.7507,1.5949,8.0614;-5.6641,2.3486,7.2592;-5.5973,2.1399,9.014;-4.6306,.5708,7.8675;-4.7927,.0149,6.9266;-4.6534,-.1746,8.6831;-3.2685,1.2671,7.8235;-3.0473,2.1509,6.9834;-2.7984,1.346,8.8438;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-738.723522153411</scalar>
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">FORWARD</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">BACKWARD</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="x:serial" size="132">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="132">-149.41767729 27.75887147 32.42882970 36.53503108 47.71478826 71.29144864 76.45018045 100.66518068 104.15193652 110.39708083 120.78028912 135.86232553 154.60531505 171.42296486 173.07101343 193.05430151 243.27345588 246.58821331 262.34557519 264.52913160 279.61933312 293.64023144 305.73687788 356.18843422 370.88021405 406.05782179 440.90456585 450.94662897 508.98250270 527.86063108 565.39233269 628.68787714 712.24389996 763.46655566 767.12483512 769.02342615 779.07983681 807.28488907 832.04986115 867.39230508 883.60413260 885.12966487 904.96946186 913.40029415 933.28238275 959.98423389 969.15059174 990.45521919 1001.81657706 1023.91118047 1030.82361064 1045.83430907 1077.74632085 1081.49232167 1108.06965409 1117.10760948 1129.98405018 1133.19867136 1136.52007605 1148.75405566 1156.00041496 1168.83687881 1202.91539175 1226.22678064 1234.79275825 1272.29584856 1273.93822269 1279.42518502 1299.71047072 1315.37840031 1324.33193205 1331.30633048 1339.21860461 1348.24273368 1371.25181263 1380.19751311 1384.50550438 1388.02803209 1400.40688165 1405.09098136 1409.87303455 1419.21009154 1419.58711595 1422.69954898 1435.02071144 1455.93420110 1465.91273927 1470.17427727 1474.12861337 1482.42103000 1484.54737231 1486.10524460 1487.75136347 1488.72408585 1490.16210667 1496.53607545 1501.53549241 1503.47638517 1504.55002160 1508.13249554 1515.02786774 1662.76149276 1708.46920246 2804.56218131 2947.03334885 2985.15858164 3006.55121389 3008.71633888 3009.89468993 3012.83402017 3014.02024659 3016.17286379 3016.83351619 3020.82705917 3041.56541781 3045.72173729 3048.89804856 3056.82646210 3066.11869495 3068.88694962 3082.43112164 3089.20298884 3096.58268570 3098.37984008 3104.32468059 3104.65542442 3105.66965634 3113.43177862 3119.23065759 3120.31545981 3132.25073476 3136.85301012</array>
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a46" x3="-0.87907406" y3="2.00320108" z3="-1.85250893">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.0288,-4.7246,.2083;-1.4854,-5.6886,-.0836;-.7914,-4.7745,1.2872;-.0719,-4.6319,-.3345;-1.9606,-3.5491,-.0883;-2.9362,-3.7387,.3995;-2.1659,-3.5086,-1.175;-1.435,-2.1877,.3734;-1.2405,-2.2003,1.461;-2.212,-1.4274,.1846;-.1697,-1.7171,-.3408;-.3741,-1.6155,-1.4195;.6482,-2.455,-.2153;.345,-.3887,.2248;1.4087,1.866,-.3104;1.2692,2.0051,.7779;.9384,2.7465,-.8016;2.9157,1.9117,-.6456;3.2186,2.9632,-.8217;3.0885,1.3886,-1.6061;3.8588,1.3542,.4292;3.7611,1.9868,1.3328;4.9038,1.4819,.077;3.6487,-.1039,.8478;2.6501,-.2104,1.3063;4.388,-.3421,1.6377;3.7945,-1.1102,-.2914;3.7055,-2.1454,.0838;3.0018,-.9661,-1.0448;4.7756,-1.0149,-.7972;.3715,-.2469,1.4635;.6724,.6178,-.7198;.8345,.2817,-1.7523;-3.7454,2.8398,1.4249;-3.7119,2.0472,2.1942;-4.7888,3.2001,1.3534;-3.1234,3.6775,1.7914;-3.2318,2.3157,.0859;-3.8758,1.4945,-.2747;-3.3007,3.1181,-.6753;-1.7958,1.7921,.154;-1.7226,1.0042,.9252;-1.1113,2.6024,.464;-1.3665,1.2246,-1.2009;-2.0183,.3127,-1.7294;-.8791,2.0032,-1.8525;</scalar>
</formula>
</molecule>
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                        </atom>
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                        <atom elementType="H" id="a4" x3="-0.07194609" y3="-4.63188592" z3="-0.33451134">
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                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96057783" y3="-3.54911626" z3="-0.08831331">
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a10" x3="-2.21198028" y3="-1.42744515" z3="0.1846033">
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                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
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                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.0288,-4.7246,.2083;-1.4854,-5.6886,-.0836;-.7914,-4.7745,1.2872;-.0719,-4.6319,-.3345;-1.9606,-3.5491,-.0883;-2.9362,-3.7387,.3995;-2.1659,-3.5086,-1.175;-1.435,-2.1877,.3734;-1.2405,-2.2003,1.461;-2.212,-1.4274,.1846;-.1697,-1.7171,-.3408;-.3741,-1.6155,-1.4195;.6482,-2.455,-.2153;.345,-.3887,.2248;1.4087,1.866,-.3104;1.2692,2.0051,.7779;.9384,2.7465,-.8016;2.9157,1.9117,-.6456;3.2186,2.9632,-.8217;3.0885,1.3886,-1.6061;3.8588,1.3542,.4292;3.7611,1.9868,1.3328;4.9038,1.4819,.077;3.6487,-.1039,.8478;2.6501,-.2104,1.3063;4.388,-.3421,1.6377;3.7945,-1.1102,-.2914;3.7055,-2.1454,.0838;3.0018,-.9661,-1.0448;4.7756,-1.0149,-.7972;.3715,-.2469,1.4635;.6724,.6178,-.7198;.8345,.2817,-1.7523;-3.7454,2.8398,1.4249;-3.7119,2.0472,2.1942;-4.7888,3.2001,1.3534;-3.1234,3.6775,1.7914;-3.2318,2.3157,.0859;-3.8758,1.4945,-.2747;-3.3007,3.1181,-.6753;-1.7958,1.7921,.154;-1.7226,1.0042,.9252;-1.1113,2.6024,.464;-1.3665,1.2246,-1.2009;-2.0183,.3127,-1.7294;-.8791,2.0032,-1.8525;</scalar>
</formula>
</molecule>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723522153411</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.417827495007</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.305694658404</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">0.435911098543</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439687836820</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.283834316591</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067476929</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053800125</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">0.000120414669</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.367627449493</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.355894703918</scalar>
                  </module>
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723522153411</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.417827495007</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.305694658404</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">0.435911098543</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439687836820</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.283834316591</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067476929</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053800125</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">0.000120414669</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.367627449493</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.355894703918</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-1.81322644" y3="0.36240274" z3="1.9449117">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-1.5921041" y3="0.94408637" z3="1.03081063">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-2.3245973" y3="-0.56915262" z3="1.63900317">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-0.84831871" y3="0.07398205" z3="2.39719047">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-2.67737207" y3="1.15953492" z3="2.92261625">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-3.58528073" y3="1.50571643" z3="2.39187392">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-2.13587413" y3="2.07469171" z3="3.22916973">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-3.10243147" y3="0.3862493" z3="4.17328351">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-3.66182465" y3="-0.52352923" z3="3.89020135">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-3.78179312" y3="1.02166687" z3="4.76663943">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-1.95317932" y3="-0.01728297" z3="5.09472084">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-1.43801909" y3="0.88806735" z3="5.45601722">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-1.21345661" y3="-0.63753724" z3="4.54941079">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-2.44033585" y3="-0.85505074" z3="6.28225022">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.18079384" y3="-1.34539369" z3="8.77093389">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-3.02204372" y3="-2.03049655" z3="8.55609389">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-2.50107337" y3="-0.71616196" z3="9.63068613">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-0.95786278" y3="-2.16412274" z3="9.23972978">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-1.01523694" y3="-2.30995484" z3="10.33687233">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-0.03848217" y3="-1.57170271" z3="9.06705343">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="-0.80523246" y3="-3.55805611" z3="8.61603752">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="-1.67626378" y3="-4.16869741" z3="8.92359367">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="0.08515847" y3="-4.04583501" z3="9.06515989">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="-0.69452419" y3="-3.62689305" z3="7.09013618">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="-1.6288858" y3="-3.24847696" z3="6.64021489">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="-0.61221579" y3="-4.69335802" z3="6.80168199">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="0.49377931" y3="-2.86116679" z3="6.51269323">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="0.56325977" y3="-3.00772765" z3="5.41995603">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="0.38542928" y3="-1.77795935" z3="6.69114198">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="1.45053705" y3="-3.19303272" z3="6.96202932">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-3.26589266" y3="-1.76355815" z3="6.0627798">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="C" id="a32" x3="-1.97303746" y3="-0.46830058" z3="7.56465942">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a33" x3="-1.08169914" y3="0.17234456" z3="7.58479274">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a34" x3="-7.14456681" y3="0.97143588" z3="8.05125045">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a35" x3="-7.33066186" y3="0.44486794" z3="7.09772408">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a36" x3="-7.93704976" y3="1.73234023" z3="8.17964708">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a37" x3="-7.25572759" y3="0.22797327" z3="8.86231183">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a38" x3="-5.75071285" y3="1.59488943" z3="8.06142992">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a39" x3="-5.66413782" y3="2.34862956" z3="7.25924491">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a40" x3="-5.5973061" y3="2.13992547" z3="9.0139832">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a41" x3="-4.63059989" y3="0.57081862" z3="7.86754995">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a42" x3="-4.79271011" y3="0.01490476" z3="6.92657113">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a43" x3="-4.65343704" y3="-0.17460774" z3="8.68308645">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a44" x3="-3.26846001" y3="1.26705282" z3="7.82349402">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="O" id="a45" x3="-3.04730476" y3="2.15090251" z3="6.98341438">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a46" x3="-2.79840046" y3="1.34602825" z3="8.84383544">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
               </bondArray>
               <formula concise="C15H29O2">
                  <atomArray count="15 29 2" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999994</scalar>
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