<?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="-2.38820827" y3="-2.82702337" z3="11.04987144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.69218006" y3="-1.80161459" z3="10.78273284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.83237065" y3="-2.77706555" z3="12.00349342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.30889574" y3="-3.41506435" z3="11.22561547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.54366833" y3="-3.45230836" z3="9.94299554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.25493008" y3="-4.4809129" z3="10.23525089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.60518437" y3="-2.88737644" z3="9.8035712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.24659461" y3="-3.51671935" z3="8.58773269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.24345795" y3="-3.98490782" z3="8.70499281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.64258247" y3="-4.12491671" z3="7.89503277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.47550141" y3="-1.77244241" z3="7.15656042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.01047802" y3="0.0671988" z3="5.49656387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.03109681" y3="-0.43520485" z3="5.43554582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.78564738" y3="1.14067832" z3="5.66012308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.76890007" y3="-0.06864305" z3="4.16029389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.19559331" y3="0.43283273" z3="3.35170439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.71276968" y3="0.50207051" z3="4.25828439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-2.1168321" y3="-1.49890618" z3="3.72131468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-3.02785498" y3="-1.47335377" z3="3.09182728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.38169288" y3="-2.08443831" z3="4.62078703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.03891595" y3="-2.24853832" z3="2.9277015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.8835095" y3="-1.73571802" z3="1.95658244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.43877088" y3="-3.25079932" z3="2.67806267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.30712343" y3="-2.41523872" z3="3.63401754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.17173354" y3="-2.75687411" z3="4.67583791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.94764409" y3="-3.13672213" z3="3.09263539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="0.8536832" y3="-1.45769921" z3="3.68071066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.48489675" y3="-2.47840322" z3="6.95220084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.73324633" y3="-0.46345374" z3="6.69895135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.75126833" y3="-0.09338788" z3="6.87457952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.46582981" y3="-2.24898154" z3="8.02942835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.08663667" y3="0.40762391" z3="11.32010672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.21002455" y3="0.80526979" z3="12.30834735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.8152123" y3="0.37776449" z3="10.68464369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-0.42608812" y3="-0.63477332" z3="11.46022497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.18397104" y3="1.25898935" z3="10.68092805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.0369819" y3="1.33709657" z3="11.383277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.80714591" y3="2.28640913" z3="10.5222513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.68614591" y3="0.71733336" z3="9.33507477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.49723721" y3="1.36930562" z3="8.96687095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.09438901" y3="-0.29964528" z3="9.45216981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.58502305" y3="0.71830636" z3="8.27713119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-0.20815946" y3="1.78067877" z3="7.77727586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.11887211" y3="-0.1510376" z3="8.33906908">
                           <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 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 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.3882,-2.827,11.0499;-2.6922,-1.8016,10.7827;-1.8324,-2.7771,12.0035;-3.3089,-3.4151,11.2256;-1.5437,-3.4523,9.943;-1.2549,-4.4809,10.2353;-.6052,-2.8874,9.8036;-2.2466,-3.5167,8.5877;-3.2435,-3.9849,8.705;-1.6426,-4.1249,7.895;-1.4755,-1.7724,7.1566;-1.0105,.0672,5.4966;-.0311,-.4352,5.4355;-.7856,1.1407,5.6601;-1.7689,-.0686,4.1603;-1.1956,.4328,3.3517;-2.7128,.5021,4.2583;-2.1168,-1.4989,3.7213;-3.0279,-1.4734,3.0918;-2.3817,-2.0844,4.6208;-1.0389,-2.2485,2.9277;-.8835,-1.7357,1.9566;-1.4388,-3.2508,2.6781;.3071,-2.4152,3.634;.1717,-2.7569,4.6758;.9476,-3.1367,3.0926;.8537,-1.4577,3.6807;-.4849,-2.4784,6.9522;-1.7332,-.4635,6.699;-2.7513,-.0934,6.8746;-2.4658,-2.249,8.0294;-.0866,.4076,11.3201;.21,.8053,12.3083;.8152,.3778,10.6846;-.4261,-.6348,11.4602;-1.184,1.259,10.6809;-2.037,1.3371,11.3833;-.8071,2.2864,10.5223;-1.6861,.7173,9.3351;-2.4972,1.3693,8.9669;-2.0944,-.2996,9.4522;-.585,.7183,8.2771;-.2082,1.7807,7.7773;.1189,-.151,8.3391;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603947692754</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">0.001124993934 0.000151560427 0.027097669550 0.008702945962</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="126">-0.004511445 0.000061186 0.000098650 0.000215044 0.000409651 0.000459913 0.000669479 0.000954754 0.001125216 0.001646275 0.001757752 0.002126988 0.002609845 0.003526767 0.003786892 0.004149019 0.005475502 0.006807044 0.007434600 0.008094002 0.009631392 0.010447993 0.010990039 0.014796038 0.018968779 0.020185147 0.024509757 0.027783622 0.029125120 0.030775038 0.033594132 0.034062249 0.036741713 0.040363072 0.043070911 0.045114008 0.046350897 0.047405358 0.049771144 0.050369161 0.052948604 0.053727155 0.055120009 0.055700023 0.058710701 0.059118061 0.066709461 0.067544131 0.070230137 0.072902297 0.073545486 0.075683737 0.078114891 0.078824023 0.080896787 0.081888454 0.092850713 0.095353770 0.099420277 0.101085319 0.104004378 0.107180064 0.111910972 0.112386575 0.115445677 0.116418181 0.133326716 0.136831779 0.139513564 0.142240443 0.147480815 0.159421357 0.160089013 0.170194092 0.174910094 0.176250269 0.177305890 0.179813302 0.195426075 0.203436480 0.209273516 0.213685795 0.223876765 0.247546020 0.253324747 0.298505130 0.303491118 0.345701121 0.380713891 0.412885835 0.428346663 0.465946893 0.497926790 0.525185132 0.577285462 0.614527826 0.625794530 0.655765532 0.734221793 0.742690017 0.744154637 0.752714450 0.759289604 0.779489946 0.781131171 0.781719768 0.786790703 0.793773903 0.796945151 0.818107200 0.826331842 0.828559360 0.848368846 0.851300206 0.855570583 0.866894412 0.886141582 0.897446433 0.902310236 0.911435948 0.918671612 0.925349697 0.932520162 0.973583979 1.447458127 1.539920652</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="-2.38778643" y3="-2.816708" z3="11.05694775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.69496488" y3="-1.79251327" z3="10.78865319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.83200654" y3="-2.76411506" z3="12.01052435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.30684848" y3="-3.40702994" z3="11.23359369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.5420047" y3="-3.44113717" z3="9.95053241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.24929362" y3="-4.46805148" z3="10.244883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.60566571" y3="-2.87311302" z3="9.808911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.24574945" y3="-3.51073457" z3="8.59581213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.24026225" y3="-3.98385289" z3="8.71509298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.63906524" y3="-4.1175458" z3="7.90418831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.48547152" y3="-1.77046248" z3="7.15244803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.02532655" y3="0.0678548" z3="5.48921821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.04286171" y3="-0.42925417" z3="5.43348426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.80644457" y3="1.14264403" z3="5.65324743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77412985" y3="-0.06985672" z3="4.14731691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.19667022" y3="0.43289161" z3="3.3425287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.72013902" y3="0.49833447" z3="4.23928779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-2.11571831" y3="-1.50118898" z3="3.70736787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-3.02230926" y3="-1.47817017" z3="3.0713177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.38552785" y3="-2.08561155" z3="4.6061367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.03053577" y3="-2.24961641" z3="2.9225447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.86870266" y3="-1.73755905" z3="1.95202652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.42693785" y3="-3.25277315" z3="2.67094265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.31041058" y3="-2.41348282" z3="3.63935108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.16761743" y3="-2.7520224" z3="4.68131869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.95546494" y3="-3.13602621" z3="3.10468869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="0.85600725" y3="-1.45541564" z3="3.68731513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.49126792" y3="-2.47449905" z3="6.95153501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.75384068" y3="-0.47099569" z3="6.68366248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.76798935" y3="-0.09567609" z3="6.8687193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.47071196" y3="-2.24563632" z3="8.03535028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.08248907" y3="0.39049236" z3="11.32133132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.21138966" y3="0.77817212" z3="12.31435851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.82103441" y3="0.3685452" z3="10.68774128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-0.42079702" y3="-0.65377594" z3="11.4494983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.17973319" y3="1.24740054" z3="10.68932769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.03362465" y3="1.31799294" z3="11.39108624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.80357998" y3="2.27673376" z3="10.54136849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.68063203" y3="0.71849824" z3="9.33777408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.48904975" y3="1.3753677" z3="8.97270317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.09104345" y3="-0.29874069" z3="9.44403745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.57625436" y3="0.72624718" z3="8.28523704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-0.20223431" y3="1.78529461" z3="7.7823269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.11738414" y3="-0.15151754" z3="8.32663543">
                           <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 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 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.3878,-2.8167,11.0569;-2.695,-1.7925,10.7887;-1.832,-2.7641,12.0105;-3.3068,-3.407,11.2336;-1.542,-3.4411,9.9505;-1.2493,-4.4681,10.2449;-.6057,-2.8731,9.8089;-2.2457,-3.5107,8.5958;-3.2403,-3.9839,8.7151;-1.6391,-4.1175,7.9042;-1.4855,-1.7705,7.1524;-1.0253,.0679,5.4892;-.0429,-.4293,5.4335;-.8064,1.1426,5.6532;-1.7741,-.0699,4.1473;-1.1967,.4329,3.3425;-2.7201,.4983,4.2393;-2.1157,-1.5012,3.7074;-3.0223,-1.4782,3.0713;-2.3855,-2.0856,4.6061;-1.0305,-2.2496,2.9225;-.8687,-1.7376,1.952;-1.4269,-3.2528,2.6709;.3104,-2.4135,3.6394;.1676,-2.752,4.6813;.9555,-3.136,3.1047;.856,-1.4554,3.6873;-.4913,-2.4745,6.9515;-1.7538,-.471,6.6837;-2.768,-.0957,6.8687;-2.4707,-2.2456,8.0354;-.0825,.3905,11.3213;.2114,.7782,12.3144;.821,.3685,10.6877;-.4208,-.6538,11.4495;-1.1797,1.2474,10.6893;-2.0336,1.318,11.3911;-.8036,2.2767,10.5414;-1.6806,.7185,9.3378;-2.489,1.3754,8.9727;-2.091,-.2987,9.444;-.5763,.7262,8.2852;-.2022,1.7853,7.7823;.1174,-.1515,8.3266;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603924819990</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">0.000874970452 0.000121927086 0.033167816837 0.008703645429</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="126">-0.003925893 -0.000068346 0.000098850 0.000213891 0.000328998 0.000460972 0.000671023 0.000943479 0.001125393 0.001638527 0.001758151 0.002116609 0.002609747 0.003522892 0.003786313 0.004127322 0.005471973 0.006803855 0.007429531 0.008083910 0.009604753 0.010446551 0.010989983 0.014795898 0.018966733 0.020182199 0.024511060 0.027782971 0.029125558 0.030774885 0.033593890 0.034062184 0.036741122 0.040362894 0.043065958 0.045113837 0.046350888 0.047405367 0.049770294 0.050368254 0.052949260 0.053727227 0.055119987 0.055699448 0.058710589 0.059117915 0.066709359 0.067543192 0.070229192 0.072902313 0.073545514 0.075682631 0.078114561 0.078823755 0.080896163 0.081888263 0.092850493 0.095353506 0.099420249 0.101085383 0.104004297 0.107180174 0.111910904 0.112386600 0.115445764 0.116418167 0.133326731 0.136831669 0.139513399 0.142240368 0.147482391 0.159421345 0.160089668 0.170194152 0.174911464 0.176250179 0.177305785 0.179813341 0.195426033 0.203438442 0.209274375 0.213686662 0.223883640 0.247550708 0.253323724 0.298505295 0.303491400 0.345701044 0.380716404 0.412886158 0.428346998 0.465947371 0.497926796 0.525186197 0.577285716 0.614529190 0.625801289 0.655766033 0.734253992 0.742689979 0.744155585 0.752714809 0.759289709 0.779490217 0.781132285 0.781725762 0.786794094 0.793773902 0.796945260 0.818107338 0.826335361 0.828563066 0.848369406 0.851301099 0.855570618 0.866894791 0.886144600 0.897449089 0.902310022 0.911436061 0.918671859 0.925349830 0.932521656 0.973584961 1.447555161 1.539922793</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="-2.39034275" y3="-2.80414087" z3="11.06314598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.70034452" y3="-1.78094514" z3="10.79415196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.83484633" y3="-2.74923968" z3="12.01678533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.30776903" y3="-3.39687938" z3="11.24022699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.54268565" y3="-3.42735893" z3="9.95744024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.2455009" y3="-4.45236063" z3="10.25402717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.60870295" y3="-2.85582604" z3="9.81404251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.24659244" y3="-3.50309561" z3="8.60304641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23933886" y3="-3.97954417" z3="8.72402868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.63774865" y3="-4.10966289" z3="7.91311671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.49358946" y3="-1.76643981" z3="7.15121895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.03745058" y3="0.07010161" z3="5.4844397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.05225216" y3="-0.42197809" z3="5.43280956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.8243759" y3="1.14618074" z3="5.64759792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.7802277" y3="-0.07260996" z3="4.13970737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.20200083" y3="0.43226558" z3="3.33684943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.72942894" y3="0.49095188" z3="4.22736203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-2.11295194" y3="-1.50603014" z3="3.69983642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-3.01654151" y3="-1.48790256" z3="3.05939131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.38426208" y3="-2.09039561" z3="4.59815885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.02064366" y3="-2.25049071" z3="2.92116794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.8556637" y3="-1.73828387" z3="1.95129387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.41183121" y3="-3.25530649" z3="2.66792007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.31705275" y3="-2.40891471" z3="3.6451958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.16990785" y3="-2.74610724" z3="4.68695439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.96713591" y3="-3.13028355" z3="3.11510231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="0.85942236" y3="-1.44906289" z3="3.6944887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.4972434" y3="-2.46855677" z3="6.95228423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.76720693" y3="-0.47107831" z3="6.67681414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.78017874" y3="-0.094797" z3="6.86487069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.47582208" y3="-2.24054529" z3="8.03884873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.07576628" y3="0.3679266" z3="11.3148674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.21984062" y3="0.74500431" z3="12.31144051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.82688711" y3="0.35155085" z3="10.67995568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-0.41490834" y3="-0.67720454" z3="11.43259035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.17326305" y3="1.23244535" z3="10.69349188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.02527701" y3="1.29766227" z3="11.39794726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.79609746" y3="2.26263957" z3="10.55444244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.67884449" y3="0.71665739" z3="9.33860641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.48642548" y3="1.37867643" z3="8.98093823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.09130207" y3="-0.30044588" z3="9.43696942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.57766439" y3="0.73033281" z3="8.28326197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-0.20771267" y3="1.79069614" z3="7.78097433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.11419575" y3="-0.14821746" z3="8.31456261">
                           <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 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 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.3903,-2.8041,11.0631;-2.7003,-1.7809,10.7942;-1.8348,-2.7492,12.0168;-3.3078,-3.3969,11.2402;-1.5427,-3.4274,9.9574;-1.2455,-4.4524,10.254;-.6087,-2.8558,9.814;-2.2466,-3.5031,8.603;-3.2393,-3.9795,8.724;-1.6377,-4.1097,7.9131;-1.4936,-1.7664,7.1512;-1.0375,.0701,5.4844;-.0523,-.422,5.4328;-.8244,1.1462,5.6476;-1.7802,-.0726,4.1397;-1.202,.4323,3.3368;-2.7294,.491,4.2274;-2.113,-1.506,3.6998;-3.0165,-1.4879,3.0594;-2.3843,-2.0904,4.5982;-1.0206,-2.2505,2.9212;-.8557,-1.7383,1.9513;-1.4118,-3.2553,2.6679;.3171,-2.4089,3.6452;.1699,-2.7461,4.687;.9671,-3.1303,3.1151;.8594,-1.4491,3.6945;-.4972,-2.4686,6.9523;-1.7672,-.4711,6.6768;-2.7802,-.0948,6.8649;-2.4758,-2.2405,8.0388;-.0758,.3679,11.3149;.2198,.745,12.3114;.8269,.3516,10.68;-.4149,-.6772,11.4326;-1.1733,1.2324,10.6935;-2.0253,1.2977,11.3979;-.7961,2.2626,10.5544;-1.6788,.7167,9.3386;-2.4864,1.3787,8.9809;-2.0913,-.3004,9.437;-.5777,.7303,8.2833;-.2077,1.7907,7.781;.1142,-.1482,8.3146;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603935605173</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">0.000539044838 0.000072160010 0.026536507096 0.008698892280</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="126">-0.004105836 0.000053294 0.000104872 0.000213670 0.000403050 0.000461800 0.000671280 0.000953175 0.001125010 0.001641242 0.001758124 0.002123909 0.002609910 0.003524211 0.003786586 0.004142180 0.005477559 0.006804959 0.007431083 0.008093402 0.009623382 0.010446498 0.010989965 0.014796032 0.018970244 0.020185046 0.024510710 0.027783332 0.029125550 0.030774879 0.033594084 0.034062630 0.036742710 0.040363689 0.043070985 0.045114031 0.046351350 0.047405405 0.049770852 0.050368228 0.052950857 0.053727222 0.055120181 0.055702524 0.058710372 0.059118006 0.066709609 0.067546192 0.070231109 0.072902033 0.073545318 0.075686384 0.078116231 0.078824319 0.080897774 0.081888648 0.092852485 0.095355408 0.099420429 0.101085363 0.104004209 0.107180112 0.111910798 0.112386578 0.115445757 0.116418131 0.133326819 0.136831692 0.139514437 0.142241245 0.147486522 0.159421283 0.160089762 0.170194060 0.174912176 0.176250089 0.177305711 0.179813348 0.195425970 0.203438843 0.209274457 0.213699236 0.223886218 0.247551536 0.253323034 0.298505279 0.303491895 0.345700944 0.380716388 0.412886187 0.428346955 0.465947271 0.497926936 0.525186136 0.577285738 0.614529562 0.625808436 0.655765992 0.734261544 0.742690348 0.744155739 0.752714917 0.759289777 0.779490329 0.781132223 0.781725692 0.786793925 0.793773906 0.796945570 0.818107968 0.826335335 0.828563250 0.848369510 0.851302241 0.855570620 0.866895753 0.886144563 0.897452094 0.902310416 0.911436176 0.918674265 0.925349816 0.932521602 0.973590536 1.447619787 1.539924594</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="-2.40360147" y3="-2.79450699" z3="11.06474006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.71935884" y3="-1.77366974" z3="10.79321249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.85160135" y3="-2.73441993" z3="12.02013946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.3177212" y3="-3.39299333" z3="11.23969658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.54812137" y3="-3.41407189" z3="9.9629175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.24450104" y3="-4.43628296" z3="10.26267309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.61768088" y3="-2.8361666" z3="9.82140556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.2471354" y3="-3.4977868" z3="8.60638301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23818452" y3="-3.97814878" z3="8.72561908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.6333545" y3="-4.10393347" z3="7.92042754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.49733917" y3="-1.76260276" z3="7.1513935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.04387303" y3="0.07340468" z3="5.48323234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.05665556" y3="-0.41475885" z3="5.43308065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.83526151" y3="1.15063952" z3="5.6440349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.21121915" y3="0.43087219" z3="3.33525674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.73866164" y3="0.48172435" z3="4.22615481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-2.1099465" y3="-1.51235327" z3="3.70173228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-3.01324262" y3="-1.50072211" z3="3.06079661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.3782724" y3="-2.09708392" z3="4.60067068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.01272917" y3="-2.25138051" z3="2.92486572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.85003507" y3="-1.73928491" z3="1.9546039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.3977941" y3="-3.25879474" z3="2.67251415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.32530046" y3="-2.40120951" z3="3.65000525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.1791943" y3="-2.73830634" z3="4.69185561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.97995479" y3="-3.1193106" z3="3.12115625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="0.86203039" y3="-1.43814451" z3="3.69879443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.49941306" y3="-2.46267011" z3="6.95403385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.77160448" y3="-0.46696823" z3="6.67731952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.7853932" y3="-0.09228685" z3="6.86443163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.48006726" y3="-2.23808606" z3="8.03709637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.06277307" y3="0.34966536" z3="11.30152253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.23857094" y3="0.7184678" z3="12.2994309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.83609078" y3="0.338607" z3="10.66110338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-0.4009" y3="-0.69649916" z3="11.41235308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.16430338" y3="1.21882105" z3="10.69373638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.01143657" y3="1.27965294" z3="11.40455327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.78779895" y3="2.24970931" z3="10.5587634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.67907806" y3="0.71158523" z3="9.33926513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.48933496" y3="1.37542704" z3="8.9910027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.09056003" y3="-0.30601555" z3="9.4348839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.5849612" y3="0.73208486" z3="8.27641362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-0.22157217" y3="1.79610879" z3="7.77609512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.11205882" y3="-0.14279247" z3="8.30386026">
                           <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 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 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4036,-2.7945,11.0647;-2.7194,-1.7737,10.7932;-1.8516,-2.7344,12.0201;-3.3177,-3.393,11.2397;-1.5481,-3.4141,9.9629;-1.2445,-4.4363,10.2627;-.6177,-2.8362,9.8214;-2.2471,-3.4978,8.6064;-3.2382,-3.9781,8.7256;-1.6334,-4.1039,7.9204;-1.4973,-1.7626,7.1514;-1.0439,.0734,5.4832;-.0567,-.4148,5.4331;-.8353,1.1506,5.644;-1.7861,-.0761,4.1391;-1.2112,.4309,3.3353;-2.7387,.4817,4.2262;-2.1099,-1.5124,3.7017;-3.0132,-1.5007,3.0608;-2.3783,-2.0971,4.6007;-1.0127,-2.2514,2.9249;-.85,-1.7393,1.9546;-1.3978,-3.2588,2.6725;.3253,-2.4012,3.65;.1792,-2.7383,4.6919;.98,-3.1193,3.1212;.862,-1.4381,3.6988;-.4994,-2.4627,6.954;-1.7716,-.467,6.6773;-2.7854,-.0923,6.8644;-2.4801,-2.2381,8.0371;-.0628,.3497,11.3015;.2386,.7185,12.2994;.8361,.3386,10.6611;-.4009,-.6965,11.4124;-1.1643,1.2188,10.6937;-2.0114,1.2797,11.4046;-.7878,2.2497,10.5588;-1.6791,.7116,9.3393;-2.4893,1.3754,8.991;-2.0906,-.306,9.4349;-.585,.7321,8.2764;-.2216,1.7961,7.7761;.1121,-.1428,8.3039;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603944705281</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">0.000436796896 0.000064847241 0.024658471633 0.008689266930</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="126">-0.004092052 0.000086637 0.000113496 0.000217737 0.000419904 0.000461773 0.000671501 0.000953371 0.001125669 0.001641223 0.001758139 0.002123460 0.002610098 0.003524342 0.003786657 0.004140604 0.005477779 0.006805181 0.007430871 0.008092815 0.009621279 0.010446780 0.010989970 0.014796009 0.018969841 0.020184504 0.024510665 0.027783377 0.029125940 0.030774812 0.033594049 0.034062558 0.036742359 0.040363703 0.043070521 0.045114066 0.046351219 0.047405515 0.049770800 0.050368211 0.052950947 0.053727226 0.055119311 0.055702007 0.058709962 0.059118125 0.066709562 0.067545963 0.070230739 0.072902838 0.073545329 0.075686338 0.078116069 0.078824172 0.080897655 0.081888747 0.092852360 0.095355251 0.099420461 0.101085401 0.104004183 0.107180089 0.111910714 0.112386584 0.115445729 0.116417923 0.133326804 0.136831679 0.139514131 0.142240935 0.147486382 0.159421299 0.160089764 0.170193957 0.174912167 0.176250492 0.177305602 0.179813373 0.195425887 0.203438614 0.209274524 0.213699982 0.223888181 0.247554447 0.253322519 0.298505477 0.303493447 0.345701558 0.380716658 0.412886207 0.428346896 0.465947595 0.497928330 0.525186511 0.577285720 0.614531452 0.625809049 0.655766143 0.734265491 0.742690703 0.744155872 0.752715904 0.759289758 0.779490325 0.781132255 0.781725735 0.786794238 0.793773913 0.796946544 0.818107992 0.826335689 0.828563398 0.848369420 0.851302660 0.855570637 0.866896297 0.886145945 0.897451901 0.902310300 0.911437899 0.918674337 0.925351926 0.932521744 0.973591071 1.447641978 1.539928742</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="-2.41770343" y3="-2.78898335" z3="11.06458416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.7347522" y3="-1.76921741" z3="10.79091636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.86903509" y3="-2.72661444" z3="12.021692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.33105105" y3="-3.38919464" z3="11.23723313">
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                        </atom>
                        <atom elementType="C" id="a5" x3="-1.55736851" y3="-3.40800069" z3="9.96624826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.25281396" y3="-4.4291755" z3="10.26809257">
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                        </atom>
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                        <atom elementType="C" id="a8" x3="-2.25140451" y3="-3.49449417" z3="8.60745862">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-3.24155502" y3="-3.97732444" z3="8.72362762">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.22313363" y3="0.42826317" z3="3.33407112">
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                        </atom>
                        <atom elementType="H" id="a17" x3="-2.75081033" y3="0.46902777" z3="4.22537185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-2.10625147" y3="-1.52121068" z3="3.70476957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-3.00954862" y3="-1.51802591" z3="3.0636063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.3700677" y3="-2.106555" z3="4.60463954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.00289208" y3="-2.25285007" z3="2.92940603">
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.99691858" y3="-3.10435011" z3="3.12759116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.79134194" y3="-0.08922422" z3="6.86629856">
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                        <atom elementType="O" id="a31" x3="-2.4856078" y3="-2.23576644" z3="8.03662053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.04640838" y3="0.33722063" z3="11.28914692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.26322942" y3="0.7011964" z3="12.28619723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.84726933" y3="0.32835891" z3="10.64156458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-0.38422895" y3="-0.70907484" z3="11.39795266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.15239068" y3="1.20950166" z3="10.69411362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.99400452" y3="1.26679826" z3="11.41178702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.77671829" y3="2.24097874" z3="10.56148266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.67757823" y3="0.70885649" z3="9.34116483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.49129132" y3="1.37356922" z3="9.00257233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.08738576" y3="-0.30950018" z3="9.43539162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.59197271" y3="0.73591036" z3="8.26956806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-0.23637301" y3="1.80310991" z3="7.76961005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.11073731" y3="-0.13489407" z3="8.29308254">
                           <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 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 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4177,-2.789,11.0646;-2.7348,-1.7692,10.7909;-1.869,-2.7266,12.0217;-3.3311,-3.3892,11.2372;-1.5574,-3.408,9.9662;-1.2528,-4.4292,10.2681;-.6276,-2.8286,9.8272;-2.2514,-3.4945,8.6075;-3.2416,-3.9773,8.7236;-1.6337,-4.0993,7.9239;-1.5025,-1.7589,7.1523;-1.0522,.0769,5.4827;-.0624,-.4062,5.4341;-.8492,1.1556,5.64;-1.7938,-.0815,4.1393;-1.2231,.4283,3.3341;-2.7508,.469,4.2254;-2.1063,-1.5212,3.7048;-3.0095,-1.518,3.0636;-2.3701,-2.1066,4.6046;-1.0029,-2.2529,2.9294;-.844,-1.7411,1.9583;-1.3798,-3.2638,2.6787;.3362,-2.3908,3.6552;.1921,-2.7278,4.6974;.9969,-3.1044,3.1276;.8651,-1.4233,3.7029;-.504,-2.4578,6.9551;-1.7768,-.4624,6.6794;-2.7913,-.0892,6.8663;-2.4856,-2.2358,8.0366;-.0464,.3372,11.2891;.2632,.7012,12.2862;.8473,.3284,10.6416;-.3842,-.7091,11.398;-1.1524,1.2095,10.6941;-1.994,1.2668,11.4118;-.7767,2.241,10.5615;-1.6776,.7089,9.3412;-2.4913,1.3736,9.0026;-2.0874,-.3095,9.4354;-.592,.7359,8.2696;-.2364,1.8031,7.7696;.1107,-.1349,8.2931;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603948985439</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">0.000219771407 0.000046503499 0.013406976885 0.005062141785</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002047582101 0.001365054734</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.004094249 0.000088945 0.000142070 0.000220704 0.000419395 0.000461744 0.000671578 0.000953476 0.001125701 0.001641184 0.001758639 0.002122693 0.002610044 0.003524321 0.003786547 0.004141110 0.005477775 0.006804846 0.007430879 0.008092775 0.009621144 0.010446576 0.010989881 0.014796019 0.018969798 0.020184372 0.024510641 0.027783311 0.029125906 0.030774815 0.033594070 0.034062534 0.036742252 0.040363707 0.043070638 0.045114052 0.046351140 0.047405507 0.049770804 0.050368084 0.052950623 0.053727228 0.055118672 0.055701798 0.058709719 0.059118075 0.066709463 0.067546073 0.070230939 0.072902082 0.073545064 0.075686752 0.078116059 0.078824200 0.080897513 0.081888643 0.092852384 0.095355394 0.099420520 0.101085448 0.104004242 0.107180076 0.111910634 0.112386561 0.115445705 0.116417961 0.133326898 0.136831465 0.139515650 0.142240649 0.147486274 0.159421438 0.160089896 0.170193948 0.174913152 0.176250310 0.177305528 0.179813499 0.195425921 0.203438426 0.209274620 0.213699097 0.223890960 0.247552888 0.253324841 0.298505350 0.303493306 0.345701692 0.380717716 0.412886205 0.428346819 0.465947690 0.497928606 0.525186609 0.577285699 0.614531622 0.625811378 0.655766165 0.734265476 0.742690717 0.744156249 0.752715852 0.759290578 0.779490315 0.781132311 0.781725733 0.786794991 0.793773985 0.796947259 0.818108205 0.826335943 0.828564605 0.848369284 0.851302927 0.855570678 0.866896266 0.886145869 0.897451974 0.902310359 0.911438134 0.918676555 0.925357683 0.932521993 0.973592376 1.447644813 1.539929023</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="-2.42021912" y3="-2.7871229" z3="11.06429168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.73637997" y3="-1.76711003" z3="10.7905425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.86963868" y3="-2.72488079" z3="12.02026232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.33403775" y3="-3.38597949" z3="11.23909063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.56286094" y3="-3.40791908" z3="9.96474451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.26011661" y3="-4.42977835" z3="10.26609836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.63205983" y3="-2.83052406" z3="9.82425891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.25893542" y3="-3.49266489" z3="8.60696385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.24959563" y3="-3.97406197" z3="8.72421939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.64310091" y3="-4.0979131" z3="7.92225136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.50895706" y3="-1.75677354" z3="7.15283033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.05881467" y3="0.07862581" z3="5.48265789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.06732114" y3="-0.40122395" z3="5.43580913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.85946425" y3="1.15830328" z3="5.63772377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.79861973" y3="-0.08540008" z3="4.13894386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.22999726" y3="0.42614774" z3="3.33340214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.75851495" y3="0.46024348" z3="4.22358781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-2.1030606" y3="-1.52730612" z3="3.70606637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-3.00581643" y3="-1.52973741" z3="3.06415649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.36443441" y3="-2.11307139" z3="4.60634453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99511303" y3="-2.2538599" z3="2.93244106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83805555" y3="-1.74226177" z3="1.96093367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.36643017" y3="-3.26702071" z3="2.68243767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.34397613" y3="-2.38404302" z3="3.65965942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.2003209" y3="-2.72095545" z3="4.70194308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.00902643" y3="-3.09446416" z3="3.13330071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="0.86767491" y3="-1.4137273" z3="3.7070416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.51081009" y3="-2.4561184" z3="6.95532529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.78247234" y3="-0.45984607" z3="6.68030424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.7968092" y3="-0.08631697" z3="6.86756049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.492111" y3="-2.23329211" z3="8.03704084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.03769493" y3="0.33257205" z3="11.28357495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.27651888" y3="0.69482458" z3="12.27984647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.85319219" y3="0.3238742" z3="10.63217255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-0.37604474" y3="-0.71364217" z3="11.392315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.14537949" y3="1.2065839" z3="10.69450552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.98400564" y3="1.26311564" z3="11.415624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.76953274" y3="2.23801727" z3="10.56218278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.67631758" y3="0.70858096" z3="9.34287304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.49139669" y3="1.37387434" z3="9.00892879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.08580873" y3="-0.30988732" z3="9.4369713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.59525421" y3="0.73774524" z3="8.26682168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-0.24255351" y3="1.80597491" z3="7.76698649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.10866379" y3="-0.13219357" z3="8.28733636">
                           <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 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 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4202,-2.7871,11.0643;-2.7364,-1.7671,10.7905;-1.8696,-2.7249,12.0203;-3.334,-3.386,11.2391;-1.5629,-3.4079,9.9647;-1.2601,-4.4298,10.2661;-.6321,-2.8305,9.8243;-2.2589,-3.4927,8.607;-3.2496,-3.9741,8.7242;-1.6431,-4.0979,7.9223;-1.509,-1.7568,7.1528;-1.0588,.0786,5.4827;-.0673,-.4012,5.4358;-.8595,1.1583,5.6377;-1.7986,-.0854,4.1389;-1.23,.4261,3.3334;-2.7585,.4602,4.2236;-2.1031,-1.5273,3.7061;-3.0058,-1.5297,3.0642;-2.3644,-2.1131,4.6063;-.9951,-2.2539,2.9324;-.8381,-1.7423,1.9609;-1.3664,-3.267,2.6824;.344,-2.384,3.6597;.2003,-2.721,4.7019;1.009,-3.0945,3.1333;.8677,-1.4137,3.707;-.5108,-2.4561,6.9553;-1.7825,-.4598,6.6803;-2.7968,-.0863,6.8676;-2.4921,-2.2333,8.037;-.0377,.3326,11.2836;.2765,.6948,12.2798;.8532,.3239,10.6322;-.376,-.7136,11.3923;-1.1454,1.2066,10.6945;-1.984,1.2631,11.4156;-.7695,2.238,10.5622;-1.6763,.7086,9.3429;-2.4914,1.3739,9.0089;-2.0858,-.3099,9.437;-.5953,.7377,8.2668;-.2426,1.806,7.767;.1087,-.1322,8.2873;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603949859130</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">0.000137895393 0.000032507928 0.004612437690 0.001753036501</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003263343241 0.002175562161</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.004094062 0.000084902 0.000130906 0.000222536 0.000419672 0.000461687 0.000671572 0.000953581 0.001125729 0.001641431 0.001760880 0.002124130 0.002610171 0.003524351 0.003786497 0.004141161 0.005478140 0.006804672 0.007430856 0.008092783 0.009621133 0.010446500 0.010989844 0.014796026 0.018969775 0.020184308 0.024510664 0.027783460 0.029126012 0.030774842 0.033594048 0.034062518 0.036742237 0.040363645 0.043070622 0.045114042 0.046350997 0.047405507 0.049770794 0.050368030 0.052950420 0.053727212 0.055115311 0.055701384 0.058709124 0.059118375 0.066709475 0.067545738 0.070229154 0.072901275 0.073544893 0.075686451 0.078115927 0.078824299 0.080897843 0.081888501 0.092852392 0.095355179 0.099420537 0.101085346 0.104004208 0.107179891 0.111910571 0.112386531 0.115445754 0.116416893 0.133326743 0.136830278 0.139514091 0.142240195 0.147486193 0.159420106 0.160089700 0.170193947 0.174912124 0.176250120 0.177305297 0.179813531 0.195425891 0.203438296 0.209274374 0.213698101 0.223885376 0.247552719 0.253321480 0.298505319 0.303493320 0.345701619 0.380717448 0.412886205 0.428346722 0.465947581 0.497928585 0.525186468 0.577285677 0.614531359 0.625810611 0.655766138 0.734265184 0.742690431 0.744156144 0.752715805 0.759289682 0.779490303 0.781132239 0.781725721 0.786794776 0.793773944 0.796947138 0.818108213 0.826335832 0.828564108 0.848369212 0.851302851 0.855570692 0.866896202 0.886145775 0.897451854 0.902310356 0.911437246 0.918675333 0.925355280 0.932521368 0.973590550 1.447644455 1.539928806</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="-2.42218635" y3="-2.78582733" z3="11.06479048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.73879813" y3="-1.76587107" z3="10.79121448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.87189122" y3="-2.72348934" z3="12.02097091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.33580227" y3="-3.38518738" z3="11.23916373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.56411287" y3="-3.40607076" z3="9.96536897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.26057496" y3="-4.42773754" z3="10.26680859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.63367745" y3="-2.82792753" z3="9.82508032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.25996506" y3="-3.49151503" z3="8.60741635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.25059315" y3="-3.97311795" z3="8.72461056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.64384631" y3="-4.09697056" z3="7.92301731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51033692" y3="-1.75573373" z3="7.15287106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.06070058" y3="0.07946911" z3="5.48226957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.06869951" y3="-0.39926315" z3="5.43598675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.86261974" y3="1.15941875" z3="5.63662494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.79986916" y3="-0.08636122" z3="4.13852441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.23176528" y3="0.42551349" z3="3.33283622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.760484" y3="0.45793187" z3="4.22258107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-2.10210696" y3="-1.52883265" z3="3.70638796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-3.004568" y3="-1.53284499" z3="3.06420471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.36294174" y3="-2.11452303" z3="4.60686513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99297638" y3="-2.25414428" z3="2.93348414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83622037" y3="-1.74272432" z3="1.96183264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.36284094" y3="-3.26781588" z3="2.68377948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.34588617" y3="-2.38232717" z3="3.66124472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.20216777" y3="-2.71895081" z3="4.7036097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.01197165" y3="-3.09212256" z3="3.13551432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="0.86834671" y3="-1.41141201" z3="3.7083324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.51199035" y3="-2.45484478" z3="6.9555316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.78400993" y3="-0.45875011" z3="6.68027336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.79843065" y3="-0.08545085" z3="6.86743968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.49342539" y3="-2.23233768" z3="8.03701522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.03485802" y3="0.32925203" z3="11.28096634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.28071076" y3="0.69021214" z3="12.27729459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.85512389" y3="0.32136341" z3="10.62831307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-0.37311847" y3="-0.71714536" z3="11.38881798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.14327543" y3="1.20410854" z3="10.69457954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.98087657" y3="1.25969105" z3="11.41699678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.76757484" y3="2.23576561" z3="10.56308849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.67611269" y3="0.70781153" z3="9.34306592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.49175217" y3="1.37342345" z3="9.01116951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.08534857" y3="-0.31084478" z3="9.43653962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.59672758" y3="0.738558" z3="8.26532266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-0.24558927" y3="1.80759224" z3="7.76589563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.10809855" y3="-0.13058007" z3="8.28467194">
                           <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 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 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4222,-2.7858,11.0648;-2.7388,-1.7659,10.7912;-1.8719,-2.7235,12.021;-3.3358,-3.3852,11.2392;-1.5641,-3.4061,9.9654;-1.2606,-4.4277,10.2668;-.6337,-2.8279,9.8251;-2.26,-3.4915,8.6074;-3.2506,-3.9731,8.7246;-1.6438,-4.097,7.923;-1.5103,-1.7557,7.1529;-1.0607,.0795,5.4823;-.0687,-.3993,5.436;-.8626,1.1594,5.6366;-1.7999,-.0864,4.1385;-1.2318,.4255,3.3328;-2.7605,.4579,4.2226;-2.1021,-1.5288,3.7064;-3.0046,-1.5328,3.0642;-2.3629,-2.1145,4.6069;-.993,-2.2541,2.9335;-.8362,-1.7427,1.9618;-1.3628,-3.2678,2.6838;.3459,-2.3823,3.6612;.2022,-2.719,4.7036;1.012,-3.0921,3.1355;.8683,-1.4114,3.7083;-.512,-2.4548,6.9555;-1.784,-.4588,6.6803;-2.7984,-.0855,6.8674;-2.4934,-2.2323,8.037;-.0349,.3293,11.281;.2807,.6902,12.2773;.8551,.3214,10.6283;-.3731,-.7171,11.3888;-1.1433,1.2041,10.6946;-1.9809,1.2597,11.417;-.7676,2.2358,10.5631;-1.6761,.7078,9.3431;-2.4918,1.3734,9.0112;-2.0853,-.3108,9.4365;-.5967,.7386,8.2653;-.2456,1.8076,7.7659;.1081,-.1306,8.2847;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-774.603949997328</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="126">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</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="126">-110.03631248 22.05453979 26.21724165 34.96968663 56.88479490 64.23285262 78.31916471 91.19792207 102.49093477 111.81093076 124.10689588 137.96238435 139.95903569 156.35162339 200.69072427 218.76149175 229.33710281 247.52256842 274.08202745 279.15895874 289.87581924 309.58119412 321.23628701 384.07680151 398.86548686 434.56425498 452.50198334 489.01708685 514.17313041 531.48060725 543.51647310 684.47741032 758.05954858 767.76437246 772.69505086 783.36352569 794.76667241 814.75727505 832.28974322 858.99886069 882.42001009 892.75735380 898.90579854 923.20430259 933.63632661 947.51988971 980.20857185 1011.65810526 1020.83915663 1039.45367753 1047.22888956 1081.43271363 1088.54408522 1118.25462018 1120.33549692 1126.54603684 1137.43228793 1145.06480914 1146.45405914 1177.30139781 1181.39638920 1192.96179010 1240.51632127 1249.37686817 1261.01154198 1292.91223520 1297.57586413 1318.04284359 1318.36347253 1334.64292147 1362.22021317 1363.49543495 1375.68296348 1383.19446836 1385.68322231 1396.86617930 1409.16681469 1416.95364964 1419.12416038 1420.55273090 1428.83187434 1439.48634738 1464.86071900 1468.37000366 1469.16163044 1476.30124446 1478.27489684 1478.72831405 1484.92284199 1489.31243863 1491.14578538 1491.44907841 1498.54827685 1499.12792776 1503.21601012 1505.88503749 1516.11831075 1715.50332001 1758.69798964 2903.14055172 2982.48172972 2994.84535034 3009.06986796 3014.18693652 3014.91631843 3017.70384689 3018.19100089 3018.72077856 3023.45847727 3027.04244722 3040.16823566 3045.00962699 3062.82005093 3072.60435200 3084.21348226 3089.79953187 3103.43662010 3103.60834976 3106.51842811 3111.23552171 3112.94434252 3126.20557730 3131.46441421 3137.81928499 3142.79389922 3153.68359480</array>
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                        </atom>
                        <atom elementType="C" id="a39" x3="2.15611585" y3="1.37525984" z3="0.69306158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.94424917" y3="1.85177688" z3="1.6659471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="2.12657369" y3="0.28318613" z3="0.83580017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="1.05585011" y3="1.8041823" z3="-0.27285194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.69203992" y3="2.97932187" z3="-0.32027334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.93475171" y3="1.14232236" z3="-1.16718513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:3.42,-2.376,.4536;3.2962,-1.4417,1.0256;4.3566,-2.2947,-.1272;3.5439,-3.2006,1.1808;2.2189,-2.6251,-.4547;2.3705,-3.5676,-1.0163;2.1254,-1.8207,-1.2056;.8863,-2.7162,.2879;.9719,-3.4399,1.1221;.1065,-3.0616,-.41;-.348,-.6855,.0798;-1.7728,1.3921,.2005;-1.9166,1.1849,-.8728;-1.4824,2.4605,.2606;-3.1006,1.2113,.9646;-3.8496,1.9422,.5922;-2.9117,1.4847,2.0208;-3.711,-.1978,.9357;-4.3167,-.3488,1.8507;-2.8885,-.9345,.9864;-4.6114,-.5248,-.2626;-5.5108,.1233,-.226;-4.9815,-1.5607,-.1341;-3.9535,-.4025,-1.6377;-2.9612,-.8879,-1.6493;-4.5919,-.8549,-2.4198;-3.795,.6549,-1.9109;-.6711,-1.0846,-1.043;-.6334,.5498,.6907;-.3634,.633,1.7507;.4976,-1.4954,.8572;3.9687,1.1859,-1.1155;4.993,1.4908,-1.3993;3.2908,1.479,-1.9356;3.9473,.0831,-1.0492;3.5428,1.8213,.2083;4.2944,1.5786,.9847;3.5376,2.9221,.1037;2.1561,1.3753,.6931;1.9442,1.8518,1.6659;2.1266,.2832,.8358;1.0559,1.8042,-.2729;.692,2.9793,-.3203;.9348,1.1423,-1.1672;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="3.42004668" y3="-2.37595179" z3="0.45355381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="3.29621904" y3="-1.44167913" z3="1.02556686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="4.35658649" y3="-2.29467533" z3="-0.12720354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="3.5439211" y3="-3.2005967" z3="1.18084223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="2.21888944" y3="-2.62506349" z3="-0.45467761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="2.37053311" y3="-3.56760964" z3="-1.01629588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="2.12536299" y3="-1.82073996" z3="-1.20564834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="0.88631128" y3="-2.71617995" z3="0.28793909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="0.97192466" y3="-3.43994283" z3="1.12211983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="0.10646427" y3="-3.06159891" z3="-0.40999009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.34802281" y3="-0.68549426" z3="0.07981405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.77279658" y3="1.39212846" z3="0.20045894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.91655532" y3="1.18489289" z3="-0.87275104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.48237852" y3="2.46049076" z3="0.26056044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-3.10056308" y3="1.2112593" z3="0.9645554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.84958526" y3="1.94216712" z3="0.59222393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.91170453" y3="1.48473843" z3="2.02079542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-3.71098725" y3="-0.19776955" z3="0.93568578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-4.31668707" y3="-0.34875124" z3="1.85066315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.88846055" y3="-0.93451972" z3="0.98644151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-4.61137946" y3="-0.52480602" z3="-0.26263344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-5.51076365" y3="0.1232627" z3="-0.22596607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-4.9815003" y3="-1.56074393" z3="-0.13408171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-3.95351876" y3="-0.40247293" z3="-1.63772367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.9611848" y3="-0.88789542" z3="-1.64927787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-4.59186695" y3="-0.85490395" z3="-2.41982953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-3.79501308" y3="0.6549254" z3="-1.91093282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.67106097" y3="-1.08462117" z3="-1.04301231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.63341897" y3="0.54975283" z3="0.6906542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.36344567" y3="0.63304314" z3="1.75065897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="0.49761855" y3="-1.49540296" z3="0.85715809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="3.96874186" y3="1.18588685" z3="-1.11553097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="4.99298311" y3="1.49075792" z3="-1.39930787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="3.29082038" y3="1.47904445" z3="-1.93563304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="3.94730447" y3="0.08310123" z3="-1.0491689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="3.54279782" y3="1.82131591" z3="0.20833238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="4.29439743" y3="1.57859304" z3="0.98469273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="3.5375709" y3="2.92212758" z3="0.10372138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="2.15611585" y3="1.37525984" z3="0.69306158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.94424917" y3="1.85177688" z3="1.6659471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="2.12657369" y3="0.28318613" z3="0.83580017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="1.05585011" y3="1.8041823" z3="-0.27285194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.69203992" y3="2.97932187" z3="-0.32027334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.93475171" y3="1.14232236" z3="-1.16718513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:3.42,-2.376,.4536;3.2962,-1.4417,1.0256;4.3566,-2.2947,-.1272;3.5439,-3.2006,1.1808;2.2189,-2.6251,-.4547;2.3705,-3.5676,-1.0163;2.1254,-1.8207,-1.2056;.8863,-2.7162,.2879;.9719,-3.4399,1.1221;.1065,-3.0616,-.41;-.348,-.6855,.0798;-1.7728,1.3921,.2005;-1.9166,1.1849,-.8728;-1.4824,2.4605,.2606;-3.1006,1.2113,.9646;-3.8496,1.9422,.5922;-2.9117,1.4847,2.0208;-3.711,-.1978,.9357;-4.3167,-.3488,1.8507;-2.8885,-.9345,.9864;-4.6114,-.5248,-.2626;-5.5108,.1233,-.226;-4.9815,-1.5607,-.1341;-3.9535,-.4025,-1.6377;-2.9612,-.8879,-1.6493;-4.5919,-.8549,-2.4198;-3.795,.6549,-1.9109;-.6711,-1.0846,-1.043;-.6334,.5498,.6907;-.3634,.633,1.7507;.4976,-1.4954,.8572;3.9687,1.1859,-1.1155;4.993,1.4908,-1.3993;3.2908,1.479,-1.9356;3.9473,.0831,-1.0492;3.5428,1.8213,.2083;4.2944,1.5786,.9847;3.5376,2.9221,.1037;2.1561,1.3753,.6931;1.9442,1.8518,1.6659;2.1266,.2832,.8358;1.0559,1.8042,-.2729;.692,2.9793,-.3203;.9348,1.1423,-1.1672;</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">-774.603949997328</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.394222983563</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-774.209727013765</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">0.411961497642</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.415738235919</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-774.188211761409</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">0.000067515747</scalar>
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                     <list cmlx:templateRef="entropy-rot"/>
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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 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 a31" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
               </bondArray>
               <formula concise="C14H27O3">
                  <atomArray count="14 27 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.148</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4222,-2.7858,11.0648;-2.7388,-1.7659,10.7912;-1.8719,-2.7235,12.021;-3.3358,-3.3852,11.2392;-1.5641,-3.4061,9.9654;-1.2606,-4.4277,10.2668;-.6337,-2.8279,9.8251;-2.26,-3.4915,8.6074;-3.2506,-3.9731,8.7246;-1.6438,-4.097,7.923;-1.5103,-1.7557,7.1529;-1.0607,.0795,5.4823;-.0687,-.3993,5.436;-.8626,1.1594,5.6366;-1.7999,-.0864,4.1385;-1.2318,.4255,3.3328;-2.7605,.4579,4.2226;-2.1021,-1.5288,3.7064;-3.0046,-1.5328,3.0642;-2.3629,-2.1145,4.6069;-.993,-2.2541,2.9335;-.8362,-1.7427,1.9618;-1.3628,-3.2678,2.6838;.3459,-2.3823,3.6612;.2022,-2.719,4.7036;1.012,-3.0921,3.1355;.8683,-1.4114,3.7083;-.512,-2.4548,6.9555;-1.784,-.4588,6.6803;-2.7984,-.0855,6.8674;-2.4934,-2.2323,8.037;-.0349,.3293,11.281;.2807,.6902,12.2773;.8551,.3214,10.6283;-.3731,-.7171,11.3888;-1.1433,1.2041,10.6946;-1.9809,1.2597,11.417;-.7676,2.2358,10.5631;-1.6761,.7078,9.3431;-2.4918,1.3734,9.0112;-2.0853,-.3108,9.4365;-.5967,.7386,8.2653;-.2456,1.8076,7.7659;.1081,-.1306,8.2847;</scalar>
</formula>
</molecule>
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            </module>
         </module>
      </module>
   </module>
</module>
