<?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="-2.4257751" y3="-5.55752772" z3="8.69480192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.40445504" y3="-5.89526443" z3="8.94849987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.8496027" y3="-6.28459563" z3="7.97944406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.03141777" y3="-5.60611165" z3="9.61950477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.40577767" y3="-4.14649574" z3="8.11415321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.42835332" y3="-3.83014868" z3="7.83727619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.79554577" y3="-4.12156099" z3="7.19590418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.82220948" y3="-3.11953479" z3="9.0823402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.78602171" y3="-3.40625249" z3="9.33512938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.4219337" y3="-3.09459426" z3="10.01192102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.80551335" y3="-1.47522665" z3="7.69599999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.10254857" y3="0.27472586" z3="6.03698352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.81677329" y3="-0.33901429" z3="6.00082411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.23159678" y3="1.32351173" z3="6.16825783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.83414627" y3="0.14236098" z3="4.69038061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.17617739" y3="0.5089476" z3="3.87422183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72354867" y3="0.80545226" z3="4.68940177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.28206433" y3="-1.28264737" z3="4.36949488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.96957187" y3="-1.62384861" z3="5.16539029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40835223" y3="-1.95943602" z3="4.42471211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.96662634" y3="-1.43270112" z3="3.01136372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.27749451" y3="-1.10244629" z3="2.20952927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.83663906" y3="-0.74921131" z3="2.96375748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.42839295" y3="-2.86075094" z3="2.72615225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.14229428" y3="-3.20403079" z3="3.49667214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.92359193" y3="-2.94664559" z3="1.74145926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.57336992" y3="-3.56088004" z3="2.73821127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.08202236" y3="-2.30203827" z3="7.48991642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.89187794" y3="-0.13800992" z3="7.24480697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.86697747" y3="0.34492204" z3="7.39016317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.85454167" y3="-1.82066701" z3="8.56028166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.28614171" y3="1.70037837" z3="12.30543592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.85598786" y3="2.07526376" z3="13.25316166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.77148788" y3="0.7293258" z3="12.51491472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.0806278" y3="2.40370676" z3="11.99462462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.2257005" y3="1.55898414" z3="11.21452152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.26250942" y3="2.53409155" z3="11.03464198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.57067788" y3="0.87393274" z3="11.56564919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.78679348" y3="1.04521447" z3="9.88385046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.54592783" y3="1.75747871" z3="9.51221553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.27514559" y3="0.06539311" z3="10.02079948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.3144561" y3="0.94631005" z3="8.82853608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.78438808" y3="1.97014688" z3="8.32419621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.95184798" y3="0.02888113" z3="8.93287011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-2.4258,-5.5575,8.6948;-1.4045,-5.8953,8.9485;-2.8496,-6.2846,7.9794;-3.0314,-5.6061,9.6195;-2.4058,-4.1465,8.1142;-3.4284,-3.8301,7.8373;-1.7955,-4.1216,7.1959;-1.8222,-3.1195,9.0823;-.786,-3.4063,9.3351;-2.4219,-3.0946,10.0119;-.8055,-1.4752,7.696;-.1025,.2747,6.037;.8168,-.339,6.0008;.2316,1.3235,6.1683;-.8341,.1424,4.6904;-.1762,.5089,3.8742;-1.7235,.8055,4.6894;-1.2821,-1.2826,4.3695;-1.9696,-1.6238,5.1654;-.4084,-1.9594,4.4247;-1.9666,-1.4327,3.0114;-1.2775,-1.1024,2.2095;-2.8366,-.7492,2.9638;-2.4284,-2.8608,2.7262;-3.1423,-3.204,3.4967;-2.9236,-2.9466,1.7415;-1.5734,-3.5609,2.7382;.082,-2.302,7.4899;-.8919,-.138,7.2448;-1.867,.3449,7.3902;-1.8545,-1.8207,8.5603;-1.2861,1.7004,12.3054;-.856,2.0753,13.2532;-1.7715,.7293,12.5149;-2.0806,2.4037,11.9946;-.2257,1.559,11.2145;.2625,2.5341,11.0346;.5707,.8739,11.5656;-.7868,1.0452,9.8839;-1.5459,1.7575,9.5122;-1.2751,.0654,10.0208;.3145,.9463,8.8285;.7844,1.9701,8.3242;.9518,.0289,8.9329;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603762240073</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">0.004126747611 0.000423012572 0.027167146100 0.008703661594</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">-0.005475195 0.000052022 0.000089253 0.000143609 0.000259782 0.000299131 0.000348431 0.000598136 0.001017428 0.001211110 0.001554761 0.001807700 0.002384250 0.002657765 0.003006756 0.003406143 0.003503177 0.004266077 0.005723433 0.007729933 0.010016832 0.010928147 0.013949794 0.015807226 0.020502088 0.020980967 0.024319697 0.025703988 0.026513432 0.027417650 0.029732400 0.031466696 0.033602170 0.035912509 0.038538047 0.040938466 0.041054638 0.044702603 0.047691461 0.050531754 0.050800529 0.051071287 0.052596818 0.062425882 0.062771027 0.064018983 0.067363123 0.070152474 0.072119008 0.073277978 0.074274273 0.076623955 0.077967521 0.079562127 0.080829449 0.081807840 0.085359690 0.094083454 0.103390978 0.107135955 0.108643089 0.111978622 0.112999366 0.113625737 0.120385911 0.129575223 0.134287480 0.136991677 0.138151431 0.144061377 0.146522634 0.155491586 0.158169435 0.161468478 0.167610357 0.169650355 0.185897344 0.191489029 0.195884766 0.205269871 0.209678397 0.213719370 0.230341200 0.248457694 0.255297170 0.276001547 0.303503465 0.329141480 0.370283871 0.426280928 0.437859530 0.485995058 0.527982908 0.548715982 0.578066740 0.593381786 0.605253235 0.647867339 0.732930684 0.748087194 0.751823312 0.757554030 0.770758349 0.774152995 0.777722804 0.784488241 0.787742574 0.795992038 0.806418221 0.813081050 0.815249883 0.819134484 0.847410483 0.859498877 0.862871292 0.865457131 0.880004375 0.885385879 0.899929649 0.906105760 0.922377665 0.927233211 0.941300924 0.971674293 1.448118288 1.561592049</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="-2.42506467" y3="-5.55687353" z3="8.69560376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.40384275" y3="-5.89530694" z3="8.94891762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.84827205" y3="-6.28198746" z3="7.97778509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.03130095" y3="-5.60864215" z3="9.61982241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.40498513" y3="-4.14400181" z3="8.11930822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.42760769" y3="-3.82694068" z3="7.8432749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.79459205" y3="-4.1163328" z3="7.20122567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.82103711" y3="-3.11897964" z3="9.08992594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.78422414" y3="-3.40641225" z3="9.3399128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41950396" y3="-3.09872414" z3="10.02067208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.81198458" y3="-1.47421227" z3="7.69637144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.11460833" y3="0.27198926" z3="6.03100885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.80598151" y3="-0.34024147" z3="6.00039483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.21818625" y3="1.32150872" z3="6.16268284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.83502254" y3="0.14048701" z3="4.67736128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.17018828" y3="0.50627883" z3="3.8664091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.7240953" y3="0.80407518" z3="4.66938641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.28152172" y3="-1.2845947" z3="4.3555426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.9671946" y3="-1.62611926" z3="5.15277648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40701748" y3="-1.96047893" z3="4.40972139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.96788709" y3="-1.43607687" z3="2.99848638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.28026452" y3="-1.10758876" z3="2.1945717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.83798467" y3="-0.75262177" z3="2.95108102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.43068383" y3="-2.86467664" z3="2.71729607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.14300804" y3="-3.2056981" z3="3.49027603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.92795686" y3="-2.95310903" z3="1.73384815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.57588138" y3="-3.56507556" z3="2.72960292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.08079342" y3="-2.29976391" z3="7.49658495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.91422442" y3="-0.14948903" z3="7.2277679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.88219946" y3="0.3421595" z3="7.38770088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.8558364" y3="-1.81898411" z3="8.57312004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.29243234" y3="1.697785" z3="12.31285516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.87151477" y3="2.06975034" z3="13.26579621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.77785525" y3="0.72505983" z3="12.51375807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.08509275" y3="2.40094935" z3="11.99721864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.22148908" y3="1.56264107" z3="11.23151442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.26729149" y3="2.53945361" z3="11.06180913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.57215644" y3="0.87670228" z3="11.58685856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.77159837" y3="1.05503611" z3="9.89313859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.52676469" y3="1.76924115" z3="9.5179814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.26111748" y3="0.07455472" z3="10.01978508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.3389326" y3="0.96029324" z3="8.85052762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.80611476" y3="1.97548551" z3="8.33687717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.95803649" y3="0.02886842" z3="8.92581303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-2.4251,-5.5569,8.6956;-1.4038,-5.8953,8.9489;-2.8483,-6.282,7.9778;-3.0313,-5.6086,9.6198;-2.405,-4.144,8.1193;-3.4276,-3.8269,7.8433;-1.7946,-4.1163,7.2012;-1.821,-3.119,9.0899;-.7842,-3.4064,9.3399;-2.4195,-3.0987,10.0207;-.812,-1.4742,7.6964;-.1146,.272,6.031;.806,-.3402,6.0004;.2182,1.3215,6.1627;-.835,.1405,4.6774;-.1702,.5063,3.8664;-1.7241,.8041,4.6694;-1.2815,-1.2846,4.3555;-1.9672,-1.6261,5.1528;-.407,-1.9605,4.4097;-1.9679,-1.4361,2.9985;-1.2803,-1.1076,2.1946;-2.838,-.7526,2.9511;-2.4307,-2.8647,2.7173;-3.143,-3.2057,3.4903;-2.928,-2.9531,1.7338;-1.5759,-3.5651,2.7296;.0808,-2.2998,7.4966;-.9142,-.1495,7.2278;-1.8822,.3422,7.3877;-1.8558,-1.819,8.5731;-1.2924,1.6978,12.3129;-.8715,2.0698,13.2658;-1.7779,.7251,12.5138;-2.0851,2.4009,11.9972;-.2215,1.5626,11.2315;.2673,2.5395,11.0618;.5722,.8767,11.5869;-.7716,1.055,9.8931;-1.5268,1.7692,9.518;-1.2611,.0746,10.0198;.3389,.9603,8.8505;.8061,1.9755,8.3369;.958,.0289,8.9258;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603494395374</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">0.002695298167 0.000354543704 0.026520275814 0.008703944639</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">-0.003767696 0.000051599 0.000070219 0.000141671 0.000256749 0.000298666 0.000333986 0.000597566 0.000996651 0.001210887 0.001537474 0.001777935 0.002352905 0.002643371 0.002998093 0.003399920 0.003499063 0.004263092 0.005726069 0.007700685 0.010008137 0.010606922 0.013947302 0.015806092 0.020498608 0.020918849 0.024319546 0.025699340 0.026515441 0.027417639 0.029729756 0.031463969 0.033599705 0.035909782 0.038532859 0.040935698 0.041051483 0.044673671 0.047690837 0.050530730 0.050800359 0.051071006 0.052588146 0.062425281 0.062771513 0.064019080 0.067362539 0.070151314 0.072117324 0.073279027 0.074274354 0.076625223 0.077968244 0.079562684 0.080829172 0.081807787 0.085361893 0.094083444 0.103395138 0.107135917 0.108643237 0.111979354 0.112999371 0.113625882 0.120385877 0.129575242 0.134288795 0.136994632 0.138152816 0.144063263 0.146534648 0.155491578 0.158169410 0.161471717 0.167613045 0.169650404 0.185897963 0.191492446 0.195884710 0.205271402 0.209700285 0.213737717 0.230351054 0.248478738 0.255299868 0.276001582 0.303503307 0.329141164 0.370306443 0.426281432 0.437859903 0.485995526 0.527984703 0.548721716 0.578066796 0.593390714 0.605300429 0.647869562 0.733064929 0.748088038 0.751823783 0.757554623 0.770759464 0.774154975 0.777762834 0.784488205 0.787745635 0.795992094 0.806419480 0.813086308 0.815263072 0.819134724 0.847411494 0.859503719 0.862873931 0.865457154 0.880008764 0.885385816 0.899931462 0.906111544 0.922378050 0.927233175 0.941304035 0.971681656 1.448534938 1.561591974</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="-2.42364078" y3="-5.55395744" z3="8.69721172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.40233484" y3="-5.8928897" z3="8.94963871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.84620687" y3="-6.27678048" z3="7.97662424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.03020151" y3="-5.60953243" z3="9.62105255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.40406975" y3="-4.13902936" z3="8.12592398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.42692075" y3="-3.82119737" z3="7.85154034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.79410963" y3="-4.10819327" z3="7.20764215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81926763" y3="-3.11638649" z3="9.09897261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.78183722" y3="-3.40456081" z3="9.34604234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.4161894" y3="-3.10026107" z3="10.03095671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.81827756" y3="-1.47185864" z3="7.69801651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.1276026" y3="0.26961677" z3="6.02494201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.7947433" y3="-0.34026452" z3="6.00041483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.20250039" y3="1.32029427" z3="6.15661408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.83724887" y3="0.13729269" z3="4.66504308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.16664434" y3="0.50345367" z3="3.85905039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72694583" y3="0.79999153" z3="4.65058814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.28046818" y3="-1.28835477" z3="4.34166228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.96387423" y3="-1.63161901" z3="5.14006688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40435625" y3="-1.96234721" z3="4.39406501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.96838282" y3="-1.4403061" z3="2.98541068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.28189484" y3="-1.1127906" z3="2.18008816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.83836564" y3="-0.7566241" z3="2.9386116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.43248756" y3="-2.86889977" z3="2.70613335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.14371468" y3="-3.20858802" z3="3.48068491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.93151012" y3="-2.95804514" z3="1.72362347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.57819657" y3="-3.56993392" z3="2.71778522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.07966771" y3="-2.29535771" z3="7.50376333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.93587385" y3="-0.15859301" z3="7.2125902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.89762599" y3="0.34018821" z3="7.38475878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.85609866" y3="-1.81519978" z3="8.58709456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.29817318" y3="1.69327667" z3="12.31931994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.88649013" y3="2.06089879" z3="13.27786965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.78494411" y3="0.71936823" z3="12.51056013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.08792163" y3="2.39754173" z3="11.99904245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.21701664" y3="1.5635587" z3="11.24770808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.2738942" y3="2.54115052" z3="11.0883294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.57271342" y3="0.87499848" z3="11.60653363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.75733607" y3="1.06401767" z3="9.90195576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.50723886" y3="1.78198112" z3="9.52395083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.24987814" y3="0.08390061" z3="10.01841767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.36094447" y3="0.97125002" z3="8.8699541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.82840692" y3="1.9799974" z3="8.35104611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.96211354" y3="0.02818095" z3="8.92107225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-2.4236,-5.554,8.6972;-1.4023,-5.8929,8.9496;-2.8462,-6.2768,7.9766;-3.0302,-5.6095,9.6211;-2.4041,-4.139,8.1259;-3.4269,-3.8212,7.8515;-1.7941,-4.1082,7.2076;-1.8193,-3.1164,9.099;-.7818,-3.4046,9.346;-2.4162,-3.1003,10.031;-.8183,-1.4719,7.698;-.1276,.2696,6.0249;.7947,-.3403,6.0004;.2025,1.3203,6.1566;-.8372,.1373,4.665;-.1666,.5035,3.8591;-1.7269,.8,4.6506;-1.2805,-1.2884,4.3417;-1.9639,-1.6316,5.1401;-.4044,-1.9623,4.3941;-1.9684,-1.4403,2.9854;-1.2819,-1.1128,2.1801;-2.8384,-.7566,2.9386;-2.4325,-2.8689,2.7061;-3.1437,-3.2086,3.4807;-2.9315,-2.958,1.7236;-1.5782,-3.5699,2.7178;.0797,-2.2954,7.5038;-.9359,-.1586,7.2126;-1.8976,.3402,7.3848;-1.8561,-1.8152,8.5871;-1.2982,1.6933,12.3193;-.8865,2.0609,13.2779;-1.7849,.7194,12.5106;-2.0879,2.3975,11.999;-.217,1.5636,11.2477;.2739,2.5412,11.0883;.5727,.875,11.6065;-.7573,1.064,9.902;-1.5072,1.782,9.524;-1.2499,.0839,10.0184;.3609,.9713,8.87;.8284,1.98,8.351;.9621,.0282,8.9211;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603346021237</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">0.001575762477 0.000222899219 0.024132906328 0.008703481003</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">-0.003370130 0.000046102 0.000069597 0.000142565 0.000256112 0.000297591 0.000327184 0.000597516 0.001006517 0.001210127 0.001538830 0.001754389 0.002332025 0.002630401 0.002997857 0.003392726 0.003495195 0.004272311 0.005736843 0.007688879 0.010010167 0.010574227 0.013945962 0.015807806 0.020496698 0.020942211 0.024320274 0.025698577 0.026515908 0.027417629 0.029728045 0.031465460 0.033597907 0.035906001 0.038530153 0.040934975 0.041049859 0.044660733 0.047690733 0.050529835 0.050800361 0.051071305 0.052592409 0.062425207 0.062771036 0.064019024 0.067362160 0.070149677 0.072110326 0.073278796 0.074272279 0.076622648 0.077966441 0.079561262 0.080828787 0.081807758 0.085357391 0.094083417 0.103393301 0.107135869 0.108643373 0.111979371 0.112999403 0.113625999 0.120385840 0.129575218 0.134288370 0.136994014 0.138152655 0.144062809 0.146532417 0.155491582 0.158169382 0.161471619 0.167612374 0.169650348 0.185897940 0.191492210 0.195884612 0.205271716 0.209698208 0.213736371 0.230351562 0.248480295 0.255300572 0.276002182 0.303503651 0.329140152 0.370307904 0.426283008 0.437860685 0.485996392 0.527984771 0.548723063 0.578066867 0.593392705 0.605305858 0.647869903 0.733084671 0.748088068 0.751823991 0.757554819 0.770759551 0.774155063 0.777768551 0.784488288 0.787745882 0.795992118 0.806419587 0.813087059 0.815266613 0.819134739 0.847411721 0.859504873 0.862875325 0.865457138 0.880009357 0.885385982 0.899931519 0.906114911 0.922378975 0.927232889 0.941304733 0.971679625 1.448603393 1.561592146</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="-2.42112152" y3="-5.54723277" z3="8.70129017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.3990999" y3="-5.88562743" z3="8.95163156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.84347894" y3="-6.26847616" z3="7.97897165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.02667598" y3="-5.60636058" z3="9.62560195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.40379743" y3="-4.13068008" z3="8.13414904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.42737531" y3="-3.81277257" z3="7.86249332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.79536601" y3="-4.0967514" z3="7.21495611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81759641" y3="-3.10970811" z3="9.10835028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.77947316" y3="-3.3983466" z3="9.35241069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41255428" y3="-3.09630829" z3="10.04175716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.82475825" y3="-1.46714965" z3="7.6985881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.1405608" y3="0.26874251" z3="6.01777813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.18579004" y3="1.32104915" z3="6.14692865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.84195629" y3="0.13333081" z3="4.65381258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.16902256" y3="0.50155927" z3="3.8508613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73399729" y3="0.79274106" z3="4.63564563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27934326" y3="-1.29385275" z3="4.32991449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.96739716" y3="-1.44577667" z3="2.97386261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.28132432" y3="-1.1172335" z3="2.1686097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.83762325" y3="-0.7623195" z3="2.9279838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.14256505" y3="-3.21442401" z3="3.46757226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.93073094" y3="-2.96183772" z3="1.71076229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.57727613" y3="-3.57521211" z3="2.70389292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.07784139" y3="-2.28879324" z3="7.50952483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.95661382" y3="-0.16503026" z3="7.19717827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.91212431" y3="0.34086978" z3="7.38057041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.85640147" y3="-1.80801154" z3="8.59970748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.30237682" y3="1.6853764" z3="12.32522584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.89695145" y3="2.04595574" z3="13.28890601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.79352082" y3="0.7118097" z3="12.50632626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.08702396" y3="2.39404372" z3="12.00230673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.21340577" y3="1.55855021" z3="11.26182419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.28261694" y3="2.53521488" z3="11.11246231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.57066377" y3="0.86415001" z3="11.62167755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.74636857" y3="1.07034888" z3="9.90901657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.48961362" y3="1.79410791" z3="9.52919434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.24386462" y3="0.09142136" z3="10.01390347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.38045573" y3="0.97976615" z3="8.88841573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.8507215" y3="1.98342404" z3="8.36848407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.96372718" y3="0.02538045" z3="8.91719367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-2.4211,-5.5472,8.7013;-1.3991,-5.8856,8.9516;-2.8435,-6.2685,7.979;-3.0267,-5.6064,9.6256;-2.4038,-4.1307,8.1341;-3.4274,-3.8128,7.8625;-1.7954,-4.0968,7.215;-1.8176,-3.1097,9.1084;-.7795,-3.3983,9.3524;-2.4126,-3.0963,10.0418;-.8248,-1.4671,7.6986;-.1406,.2687,6.0178;.784,-.338,5.9992;.1858,1.321,6.1469;-.842,.1333,4.6538;-.169,.5016,3.8509;-1.734,.7927,4.6356;-1.2793,-1.2939,4.3299;-1.9607,-1.6399,5.1289;-.4007,-1.9646,4.3813;-1.9674,-1.4458,2.9739;-1.2813,-1.1172,2.1686;-2.8376,-.7623,2.928;-2.4315,-2.874,2.6933;-3.1426,-3.2144,3.4676;-2.9307,-2.9618,1.7108;-1.5773,-3.5752,2.7039;.0778,-2.2888,7.5095;-.9566,-.165,7.1972;-1.9121,.3409,7.3806;-1.8564,-1.808,8.5997;-1.3024,1.6854,12.3252;-.897,2.046,13.2889;-1.7935,.7118,12.5063;-2.087,2.394,12.0023;-.2134,1.5586,11.2618;.2826,2.5352,11.1125;.5707,.8642,11.6217;-.7464,1.0703,9.909;-1.4896,1.7941,9.5292;-1.2439,.0914,10.0139;.3805,.9798,8.8884;.8507,1.9834,8.3685;.9637,.0254,8.9172;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603274998477</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">0.001509263392 0.000251708894 0.024104130911 0.008703353042</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">-0.001097547 -0.000430513 0.000055092 0.000138480 0.000226841 0.000282900 0.000303610 0.000595067 0.000933362 0.001207061 0.001467030 0.001684312 0.002272082 0.002611213 0.002991056 0.003388464 0.003490114 0.004278393 0.005736251 0.007676193 0.010014853 0.010558372 0.013945078 0.015811409 0.020495897 0.020988923 0.024323338 0.025702878 0.026514684 0.027417986 0.029727137 0.031471474 0.033597806 0.035915595 0.038533711 0.040937298 0.041050204 0.044677365 0.047690928 0.050529534 0.050800352 0.051077195 0.052634873 0.062425232 0.062771643 0.064019616 0.067362923 0.070154123 0.072141782 0.073278854 0.074275542 0.076629861 0.077969044 0.079563601 0.080829713 0.081808041 0.085384467 0.094083427 0.103403806 0.107137228 0.108643419 0.111979494 0.112999390 0.113625966 0.120386091 0.129575522 0.134294700 0.137000550 0.138152548 0.144069373 0.146556190 0.155491702 0.158169660 0.161474409 0.167611925 0.169652080 0.185899122 0.191497487 0.195884617 0.205271681 0.209733637 0.213764953 0.230357186 0.248535952 0.255300557 0.276002097 0.303504537 0.329139391 0.370311948 0.426283910 0.437861078 0.486001246 0.527989640 0.548732673 0.578068795 0.593401354 0.605332958 0.647874576 0.733191876 0.748093569 0.751828553 0.757555153 0.770761904 0.774158762 0.777787966 0.784488980 0.787746296 0.795992122 0.806423056 0.813097245 0.815275879 0.819134760 0.847411708 0.859508238 0.862880059 0.865457258 0.880022651 0.885385874 0.899933673 0.906130113 0.922384119 0.927232605 0.941307679 0.971681052 1.449070481 1.561592271</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="-2.42060737" y3="-5.54846325" z3="8.69463173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.39970443" y3="-5.88856884" z3="8.94729558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.84077591" y3="-6.2665833" z3="7.96776846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.02954679" y3="-5.61131726" z3="9.61654857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.40039384" y3="-4.12940908" z3="8.1336294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.42293435" y3="-3.80962864" z3="7.86027145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.78918463" y3="-4.09210515" z3="7.21637432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81578918" y3="-3.11245805" z3="9.11355279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.77787882" y3="-3.40265183" z3="9.35706003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41184225" y3="-3.10489386" z3="10.04654391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.82732035" y3="-1.46779362" z3="7.70190162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.15010811" y3="0.26350383" z3="6.0130829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.77493439" y3="-0.34262049" z3="6.00009191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.84013102" y3="0.13033424" z3="4.64220953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.15956814" y3="0.49593" z3="3.84410163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73036986" y3="0.79221169" z3="4.61637942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27931884" y3="-1.29605715" z3="4.31851316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95915834" y3="-1.64003936" z3="5.1195591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40133808" y3="-1.96786075" z3="4.36885568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.97057174" y3="-1.4486058" z3="2.96423478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.28573995" y3="-1.12404734" z3="2.15618765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.83904315" y3="-0.76284314" z3="2.91907378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.43980097" y3="-2.87633178" z3="2.6889378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.14968381" y3="-3.21200293" z3="3.46655658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.94219843" y3="-2.96582997" z3="1.70810721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.58776272" y3="-3.58012571" z3="2.69952121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.08240469" y3="-2.28578819" z3="7.52123528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.97596841" y3="-0.17756351" z3="7.18279148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.92708682" y3="0.33253617" z3="7.37496894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.85471386" y3="-1.80844883" z3="8.61224383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.31031147" y3="1.6897463" z3="12.33088037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.91538722" y3="2.05497116" z3="13.29707517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.79653076" y3="0.7136648" z3="12.5093753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.09664561" y3="2.39279516" z3="11.99997833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.21093874" y3="1.56766883" z3="11.27739026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.28096557" y3="2.54691871" z3="11.13274042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.57363376" y3="0.87780152" z3="11.64444136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.73034161" y3="1.07680138" z3="9.91990188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.4734768" y3="1.79702552" z3="9.5343249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.22352219" y3="0.09538844" z3="10.01818329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.40455986" y3="0.99071861" z3="8.91017353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.87340074" y3="1.98992071" z3="8.38679684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.97221984" y3="0.02731281" z3="8.91366139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-2.4206,-5.5485,8.6946;-1.3997,-5.8886,8.9473;-2.8408,-6.2666,7.9678;-3.0295,-5.6113,9.6165;-2.4004,-4.1294,8.1336;-3.4229,-3.8096,7.8603;-1.7892,-4.0921,7.2164;-1.8158,-3.1125,9.1136;-.7779,-3.4027,9.3571;-2.4118,-3.1049,10.0465;-.8273,-1.4678,7.7019;-.1501,.2635,6.0131;.7749,-.3426,6.0001;.1752,1.3162,6.1452;-.8401,.1303,4.6422;-.1596,.4959,3.8441;-1.7304,.7922,4.6164;-1.2793,-1.2961,4.3185;-1.9592,-1.64,5.1196;-.4013,-1.9679,4.3689;-1.9706,-1.4486,2.9642;-1.2857,-1.124,2.1562;-2.839,-.7628,2.9191;-2.4398,-2.8763,2.6889;-3.1497,-3.212,3.4666;-2.9422,-2.9658,1.7081;-1.5878,-3.5801,2.6995;.0824,-2.2858,7.5212;-.976,-.1776,7.1828;-1.9271,.3325,7.375;-1.8547,-1.8084,8.6122;-1.3103,1.6897,12.3309;-.9154,2.055,13.2971;-1.7965,.7137,12.5094;-2.0966,2.3928,12;-.2109,1.5677,11.2774;.281,2.5469,11.1327;.5736,.8778,11.6444;-.7303,1.0768,9.9199;-1.4735,1.797,9.5343;-1.2235,.0954,10.0182;.4046,.9907,8.9102;.8734,1.9899,8.3868;.9722,.0273,8.9137;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603159010056</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">0.002215930973 0.000354834478 0.025693083458 0.008703077842</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">-0.000705647 0.000048314 0.000081291 0.000163046 0.000260754 0.000303224 0.000399118 0.000597025 0.000983903 0.001207397 0.001490954 0.001677603 0.002255414 0.002609852 0.002991447 0.003397923 0.003487564 0.004281093 0.005736669 0.007662448 0.010006323 0.010491031 0.013944472 0.015812594 0.020495235 0.020968369 0.024322838 0.025701195 0.026520069 0.027417806 0.029728037 0.031469544 0.033602089 0.035916465 0.038534579 0.040937011 0.041056698 0.044692141 0.047691802 0.050533142 0.050800446 0.051077305 0.052624674 0.062426656 0.062771355 0.064019611 0.067364187 0.070156592 0.072155622 0.073278875 0.074280492 0.076632998 0.077971895 0.079566278 0.080835196 0.081808892 0.085394125 0.094083391 0.103413102 0.107137091 0.108644098 0.111979422 0.112999348 0.113626821 0.120386139 0.129575448 0.134296766 0.137003872 0.138152358 0.144069131 0.146573016 0.155491749 0.158169549 0.161478434 0.167620824 0.169652310 0.185899019 0.191504146 0.195884296 0.205271545 0.209745854 0.213792000 0.230382817 0.248532282 0.255307699 0.276002049 0.303506881 0.329138700 0.370353460 0.426286247 0.437861810 0.486000070 0.527989920 0.548739354 0.578068603 0.593412478 0.605363213 0.647878287 0.733268703 0.748093514 0.751828890 0.757557434 0.770761990 0.774160242 0.777821063 0.784489088 0.787750664 0.795992277 0.806423504 0.813097362 0.815277263 0.819134740 0.847411494 0.859508156 0.862879851 0.865457357 0.880023488 0.885389579 0.899934603 0.906129163 0.922383699 0.927235815 0.941307486 0.971710455 1.449401816 1.561595541</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="-2.41735367" y3="-5.54024382" z3="8.69954641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.39544128" y3="-5.87921834" z3="8.94948962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.8377288" y3="-6.25747944" z3="7.97200636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.02456006" y3="-5.60549843" z3="9.62238972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.40043914" y3="-4.12066575" z3="8.1399985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.42407227" y3="-3.80143247" z3="7.87023816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.79235478" y3="-4.08230839" z3="7.22075882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81401923" y3="-3.10360453" z3="9.11799558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.7760661" y3="-3.39296758" z3="9.36179093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.40895202" y3="-3.0918591" z3="10.05131694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.82527414" y3="-1.46088783" z3="7.7071719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.14745162" y3="0.26876881" z3="6.01794958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.77835034" y3="-0.33586478" z3="6.00178396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.17667973" y3="1.32225586" z3="6.14369572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.84670258" y3="0.12701519" z3="4.65287407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.17206588" y3="0.49714121" z3="3.85208812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.74087406" y3="0.78350612" z3="4.6298902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.2787247" y3="-1.30126677" z3="4.32395155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.9591765" y3="-1.65334817" z3="5.12114534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39759156" y3="-1.96917565" z3="4.37159396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.96651701" y3="-1.45028265" z3="2.96659059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.27930098" y3="-1.12257261" z3="2.16190514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.83499024" y3="-0.76463739" z3="2.92051593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.43512013" y3="-2.87661493" z3="2.68235248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.1476581" y3="-3.21677015" z3="3.45544976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.93501324" y3="-2.95995641" z3="1.69968597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.58370015" y3="-3.58119929" z3="2.69038747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.07756126" y3="-2.28047995" z3="7.51611342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.95735052" y3="-0.1575719" z3="7.20496127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.91533527" y3="0.34430146" z3="7.38436101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.85223258" y3="-1.8002714" z3="8.61194495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.30662559" y3="1.6803391" z3="12.32417592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.90911465" y3="2.0380903" z3="13.29248774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.80065482" y3="0.70699297" z3="12.4990887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.08839877" y3="2.39037824" z3="11.99703997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.21009757" y3="1.55404298" z3="11.26746165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.28989872" y3="2.52983289" z3="11.12510332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.56930166" y3="0.85620786" z3="11.63115037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.74036539" y3="1.0714224" z3="9.91145029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.4786096" y3="1.80113741" z3="9.53296445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.24456609" y3="0.09615474" z3="10.01613984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.38132114" y3="0.97222411" z3="8.88448045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.8608964" y3="1.97707737" z3="8.37044038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.96212806" y3="0.01867603" z3="8.91844635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-2.4174,-5.5402,8.6995;-1.3954,-5.8792,8.9495;-2.8377,-6.2575,7.972;-3.0246,-5.6055,9.6224;-2.4004,-4.1207,8.14;-3.4241,-3.8014,7.8702;-1.7924,-4.0823,7.2208;-1.814,-3.1036,9.118;-.7761,-3.393,9.3618;-2.409,-3.0919,10.0513;-.8253,-1.4609,7.7072;-.1475,.2688,6.0179;.7784,-.3359,6.0018;.1767,1.3223,6.1437;-.8467,.127,4.6529;-.1721,.4971,3.8521;-1.7409,.7835,4.6299;-1.2787,-1.3013,4.324;-1.9592,-1.6533,5.1211;-.3976,-1.9692,4.3716;-1.9665,-1.4503,2.9666;-1.2793,-1.1226,2.1619;-2.835,-.7646,2.9205;-2.4351,-2.8766,2.6824;-3.1477,-3.2168,3.4554;-2.935,-2.96,1.6997;-1.5837,-3.5812,2.6904;.0776,-2.2805,7.5161;-.9574,-.1576,7.205;-1.9153,.3443,7.3844;-1.8522,-1.8003,8.6119;-1.3066,1.6803,12.3242;-.9091,2.0381,13.2925;-1.8007,.707,12.4991;-2.0884,2.3904,11.997;-.2101,1.554,11.2675;.2899,2.5298,11.1251;.5693,.8562,11.6312;-.7404,1.0714,9.9115;-1.4786,1.8011,9.533;-1.2446,.0962,10.0161;.3813,.9722,8.8845;.8609,1.9771,8.3704;.9621,.0187,8.9184;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603255765906</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">0.004150299447 0.000514583918 0.026201475577 0.008703822021</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">-0.002281221 0.000043372 0.000061935 0.000158977 0.000214355 0.000277792 0.000308799 0.000585075 0.000828160 0.001196954 0.001399204 0.001641489 0.002254880 0.002608513 0.003021403 0.003441664 0.003482943 0.004278944 0.005762393 0.007748257 0.010035588 0.012907280 0.013984552 0.015832305 0.020509582 0.021474390 0.024343981 0.025821574 0.026523406 0.027421030 0.029742671 0.031529308 0.033649244 0.036164097 0.038650868 0.040967893 0.041142084 0.045319137 0.047719463 0.050537248 0.050805953 0.051075646 0.052983532 0.062440062 0.062783642 0.064023319 0.067391784 0.070236029 0.072623111 0.073280779 0.074444098 0.076829205 0.078017035 0.079637189 0.080841466 0.081812848 0.085776950 0.094083611 0.103562076 0.107137240 0.108644150 0.111980505 0.112999360 0.113626999 0.120391148 0.129575791 0.134372550 0.137094589 0.138152703 0.144117847 0.146921824 0.155494437 0.158170266 0.161541483 0.167653211 0.169653743 0.185903536 0.191572942 0.195891107 0.205271921 0.210065174 0.214305353 0.230526822 0.248570850 0.255343243 0.276007471 0.303510523 0.329140426 0.370475172 0.426286425 0.437864542 0.486002459 0.527992555 0.548745926 0.578068765 0.593431996 0.605490443 0.647885928 0.733823554 0.748105006 0.751834203 0.757558951 0.770770257 0.774172883 0.777918753 0.784489473 0.787760143 0.795992328 0.806429476 0.813097304 0.815280436 0.819135057 0.847419684 0.859508221 0.862885189 0.865462462 0.880024895 0.885392745 0.899949563 0.906133673 0.922386902 0.927236228 0.941313940 0.971773114 1.452591517 1.561603380</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.41675791" y3="-5.53760382" z3="8.70417522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.39378121" y3="-5.8747215" z3="8.95221459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.83838979" y3="-6.25694459" z3="7.97958045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.02137895" y3="-5.60079995" z3="9.62878508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.40252081" y3="-4.11965288" z3="8.14100972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.42697934" y3="-3.80175131" z3="7.87278362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.79649471" y3="-4.08281106" z3="7.22038286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81505789" y3="-3.09991153" z3="9.11520118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.77716997" y3="-3.38855628" z3="9.35983956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.40974605" y3="-3.08348468" z3="10.04855541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.82243114" y3="-1.4610591" z3="7.7037189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.1373068" y3="0.27277619" z3="6.02228843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.78807369" y3="-0.33249977" z3="6.00102036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.18828571" y3="1.32583559" z3="6.14652494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.84807919" y3="0.12978066" z3="4.66436982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.18296913" y3="0.5031127" z3="3.85730894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.74482153" y3="0.78286656" z3="4.65182139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27833589" y3="-1.2995949" z3="4.33758785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95993871" y3="-1.65263425" z3="5.13341876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.3967121" y3="-1.96659233" z3="4.38712856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.96282221" y3="-1.44734514" z3="2.97861284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.27351486" y3="-1.11572268" z3="2.17736844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.83207085" y3="-0.76272353" z3="2.93228154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.4281772" y3="-2.87320057" z3="2.68737119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.14306623" y3="-3.21797779" z3="3.45629862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.92440122" y3="-2.95256207" z3="1.70249267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.57570787" y3="-3.57649374" z3="2.69501129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.07472528" y3="-2.28547797" z3="7.50785235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.94289208" y3="-0.15104723" z3="7.2127629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.90098747" y3="0.352634" z3="7.39061482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.85280416" y3="-1.79887603" z3="8.60343395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.29968413" y3="1.67608904" z3="12.31688584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.89068287" y3="2.03027899" z3="13.28138508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.79802228" y3="0.70565828" z3="12.49513417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.07978001" y3="2.39149241" z3="11.99747874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.2143976" y3="1.54378539" z3="11.25022156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.28994951" y3="2.51627351" z3="11.10231373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.56461143" y3="0.84095766" z3="11.6049489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.75789078" y3="1.06407601" z3="9.89901718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.49626177" y3="1.79631574" z3="9.52553637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.26514632" y3="0.09062107" z3="10.00762577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.36135349" y3="0.96377753" z3="8.86905711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.8380128" y3="1.96860337" z3="8.35165411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.95380734" y3="0.01449732" z3="8.91929803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-2.4168,-5.5376,8.7042;-1.3938,-5.8747,8.9522;-2.8384,-6.2569,7.9796;-3.0214,-5.6008,9.6288;-2.4025,-4.1197,8.141;-3.427,-3.8018,7.8728;-1.7965,-4.0828,7.2204;-1.8151,-3.0999,9.1152;-.7772,-3.3886,9.3598;-2.4097,-3.0835,10.0486;-.8224,-1.4611,7.7037;-.1373,.2728,6.0223;.7881,-.3325,6.001;.1883,1.3258,6.1465;-.8481,.1298,4.6644;-.183,.5031,3.8573;-1.7448,.7829,4.6518;-1.2783,-1.2996,4.3376;-1.9599,-1.6526,5.1334;-.3967,-1.9666,4.3871;-1.9628,-1.4473,2.9786;-1.2735,-1.1157,2.1774;-2.8321,-.7627,2.9323;-2.4282,-2.8732,2.6874;-3.1431,-3.218,3.4563;-2.9244,-2.9526,1.7025;-1.5757,-3.5765,2.695;.0747,-2.2855,7.5079;-.9429,-.151,7.2128;-1.901,.3526,7.3906;-1.8528,-1.7989,8.6034;-1.2997,1.6761,12.3169;-.8907,2.0303,13.2814;-1.798,.7057,12.4951;-2.0798,2.3915,11.9975;-.2144,1.5438,11.2502;.2899,2.5163,11.1023;.5646,.841,11.6049;-.7579,1.0641,9.899;-1.4963,1.7963,9.5255;-1.2651,.0906,10.0076;.3614,.9638,8.8691;.838,1.9686,8.3517;.9538,.0145,8.9193;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603374538159</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">0.002554684684 0.000336373468 0.032347528788 0.008704101571</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">-0.003771885 0.000042345 0.000059671 0.000153937 0.000200828 0.000281210 0.000312183 0.000592847 0.000884853 0.001196527 0.001447150 0.001650565 0.002264837 0.002610992 0.003022774 0.003442919 0.003483040 0.004279565 0.005764026 0.007748163 0.010037241 0.013129142 0.014013425 0.015835634 0.020513314 0.021565696 0.024355306 0.025851531 0.026523688 0.027422675 0.029743395 0.031550333 0.033655967 0.036244579 0.038682014 0.040971822 0.041157463 0.045448400 0.047723406 0.050539165 0.050808379 0.051077460 0.053046254 0.062441873 0.062786897 0.064023780 0.067396720 0.070250417 0.072712920 0.073282414 0.074488433 0.076880510 0.078035377 0.079659725 0.080843413 0.081812944 0.085882638 0.094083644 0.103605308 0.107137525 0.108644270 0.111980962 0.112999402 0.113627305 0.120391874 0.129575923 0.134387480 0.137117393 0.138153000 0.144127208 0.146996580 0.155494520 0.158170433 0.161553606 0.167663871 0.169653897 0.185904878 0.191587918 0.195892341 0.205271830 0.210119295 0.214396984 0.230563618 0.248601367 0.255355690 0.276008976 0.303510556 0.329141752 0.370499144 0.426288725 0.437865651 0.486005868 0.527992901 0.548748178 0.578069325 0.593437054 0.605514742 0.647887257 0.733913131 0.748105802 0.751835341 0.757559361 0.770770805 0.774173636 0.777935075 0.784489858 0.787761885 0.795992426 0.806429852 0.813097794 0.815284394 0.819135198 0.847421438 0.859508755 0.862886688 0.865462549 0.880027153 0.885392819 0.899951095 0.906137244 0.922387153 0.927237186 0.941315779 0.971777164 1.452905983 1.561604555</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.41047107" y3="-5.5266952" z3="8.71214878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.38522067" y3="-5.86086394" z3="8.95483062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.8324447" y3="-6.24507633" z3="7.98697945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.0111476" y3="-5.59462783" z3="9.63892178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.4030856" y3="-4.10746928" z3="8.15274208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.42954477" y3="-3.79134053" z3="7.89002971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.80127902" y3="-4.06687626" z3="7.22958227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81346344" y3="-3.08815514" z3="9.12566513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.77546771" y3="-3.377158" z3="9.36941723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.40675956" y3="-3.06932439" z3="10.05976583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.82416875" y3="-1.45521303" z3="7.7063597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.1410035" y3="0.27507095" z3="6.02059817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.78521798" y3="-0.32875539" z3="5.9985874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.18332824" y3="1.32874925" z3="6.14174683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.85594788" y3="0.12784188" z3="4.66589386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.19706926" y3="0.50684666" z3="3.85639765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.75731071" y3="0.77452873" z3="4.65805227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.2780163" y3="-1.30378265" z3="4.33744517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95896994" y3="-1.66236502" z3="5.1314166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.3929204" y3="-1.96621644" z3="4.3865012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.9591365" y3="-1.44977158" z3="2.97650835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.26804357" y3="-1.1137422" z3="2.17865512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.82927597" y3="-0.76632197" z3="2.9302591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.42165251" y3="-2.87481972" z3="2.67717441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.13961032" y3="-3.22419616" z3="3.44117767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.91377668" y3="-2.94926334" z3="1.68979489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.56871238" y3="-3.57750134" z3="2.68437463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.07063484" y3="-2.28136035" z3="7.50867265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.94300989" y3="-0.1452982" z3="7.21451883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.90038043" y3="0.35957118" z3="7.39277452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.8507612" y3="-1.7880649" z3="8.61134523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.29938942" y3="1.6633322" z3="12.31339691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.88700611" y3="2.00335045" z3="13.28159001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.81127754" y3="0.69791291" z3="12.48221745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.06910874" y3="2.39226981" z3="11.99871783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.21472803" y3="1.52550591" z3="11.24720035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.30326912" y3="2.49243524" z3="11.10796333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.55411454" y3="0.80861013" z3="11.59676303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.76322986" y3="1.06371548" z3="9.89183946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.49099713" y3="1.8088769" z3="9.52198641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.28371371" y3="0.09607981" z3="9.9934369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.35623482" y3="0.95569026" z3="8.86236719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.84069108" y3="1.95806447" z3="8.34594682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.94624847" y3="0.00519431" z3="8.92061004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-2.4105,-5.5267,8.7121;-1.3852,-5.8609,8.9548;-2.8324,-6.2451,7.987;-3.0111,-5.5946,9.6389;-2.4031,-4.1075,8.1527;-3.4295,-3.7913,7.89;-1.8013,-4.0669,7.2296;-1.8135,-3.0882,9.1257;-.7755,-3.3772,9.3694;-2.4068,-3.0693,10.0598;-.8242,-1.4552,7.7064;-.141,.2751,6.0206;.7852,-.3288,5.9986;.1833,1.3287,6.1417;-.8559,.1278,4.6659;-.1971,.5068,3.8564;-1.7573,.7745,4.6581;-1.278,-1.3038,4.3374;-1.959,-1.6624,5.1314;-.3929,-1.9662,4.3865;-1.9591,-1.4498,2.9765;-1.268,-1.1137,2.1787;-2.8293,-.7663,2.9303;-2.4217,-2.8748,2.6772;-3.1396,-3.2242,3.4412;-2.9138,-2.9493,1.6898;-1.5687,-3.5775,2.6844;.0706,-2.2814,7.5087;-.943,-.1453,7.2145;-1.9004,.3596,7.3928;-1.8508,-1.7881,8.6113;-1.2994,1.6633,12.3134;-.887,2.0034,13.2816;-1.8113,.6979,12.4822;-2.0691,2.3923,11.9987;-.2147,1.5255,11.2472;.3033,2.4924,11.108;.5541,.8086,11.5968;-.7632,1.0637,9.8918;-1.491,1.8089,9.522;-1.2837,.0961,9.9934;.3562,.9557,8.8624;.8407,1.9581,8.3459;.9462,.0052,8.9206;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603396922084</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">0.002584422729 0.000366768048 0.023781693318 0.008703478048</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">-0.002924062 -0.000001633 0.000065616 0.000146849 0.000259531 0.000304572 0.000404631 0.000597672 0.001055489 0.001201030 0.001549092 0.001697914 0.002297512 0.002619817 0.003025452 0.003445484 0.003484394 0.004279369 0.005766840 0.007748170 0.010037107 0.013137586 0.014012032 0.015835719 0.020512747 0.021567354 0.024353945 0.025851621 0.026523602 0.027422436 0.029743928 0.031548171 0.033656246 0.036234325 0.038679805 0.040971826 0.041158846 0.045451290 0.047724904 0.050538869 0.050808641 0.051077123 0.053055980 0.062442510 0.062787948 0.064030016 0.067397481 0.070250533 0.072714292 0.073283069 0.074492221 0.076883302 0.078036162 0.079660709 0.080842818 0.081813230 0.085887797 0.094083830 0.103605936 0.107137399 0.108644194 0.111981016 0.112999458 0.113627263 0.120392252 0.129575937 0.134390869 0.137120492 0.138153323 0.144128214 0.147008116 0.155494633 0.158170494 0.161554185 0.167663101 0.169654661 0.185905447 0.191595412 0.195892399 0.205288362 0.210154892 0.214418603 0.230570980 0.248666229 0.255354906 0.276008569 0.303511023 0.329142105 0.370517192 0.426289186 0.437865720 0.486006872 0.527993083 0.548748889 0.578069884 0.593439458 0.605514527 0.647887885 0.733974926 0.748107096 0.751836444 0.757559461 0.770771710 0.774173600 0.777935247 0.784490544 0.787762191 0.795992426 0.806430356 0.813102349 0.815294623 0.819135272 0.847422880 0.859508783 0.862886605 0.865462975 0.880055515 0.885399177 0.899955131 0.906138919 0.922387911 0.927237660 0.941317089 0.971790645 1.453342423 1.561611764</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.40961595" y3="-5.52555615" z3="8.70704654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.3850363" y3="-5.86042922" z3="8.95145669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.82896123" y3="-6.24092463" z3="7.97720202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.0132216" y3="-5.59809424" z3="9.63164544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.40096249" y3="-4.1037153" z3="8.15425868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.42676985" y3="-3.78635783" z3="7.89058232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.79690657" y3="-4.05886183" z3="7.23272867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81317985" y3="-3.08801886" z3="9.13248568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.77515578" y3="-3.37789202" z3="9.37559381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.40732855" y3="-3.07455729" z3="10.06629942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.8294208" y3="-1.45402734" z3="7.70951678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.15349818" y3="0.27112158" z3="6.0155093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.77430183" y3="-0.33057513" z3="5.99961193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.16806915" y3="1.32588314" z3="6.13744406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.85774325" y3="0.12351068" z3="4.65480448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.19376709" y3="0.50286196" z3="3.84983055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.75964641" y3="0.76924964" z3="4.6410287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27693739" y3="-1.30857219" z3="4.32529112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95572564" y3="-1.668376" z3="5.12050409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.3905174" y3="-1.96946875" z3="4.372715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.96002515" y3="-1.45447536" z3="2.96545951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.26972333" y3="-1.12060578" z3="2.16606252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.42635066" y3="-2.87868192" z3="2.66842845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.1439818" y3="-3.22513962" z3="3.43394164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.92019539" y3="-2.95304295" z3="1.68195387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.57521036" y3="-3.5835717" z3="2.67531061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.0723887" y3="-2.27658382" z3="7.52019981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.96472083" y3="-0.15629057" z3="7.19991767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.91780384" y3="0.35316746" z3="7.38705613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.85136118" y3="-1.78618261" z3="8.62445051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.30446607" y3="1.665435" z3="12.32039818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.90148893" y3="2.00821744" z3="13.29114951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.81298852" y3="0.69819659" z3="12.48584573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.0746044" y3="2.39028287" z3="11.99877032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.21053516" y3="1.53176612" z3="11.26343689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.305237" y3="2.50024031" z3="11.1293011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.5573153" y3="0.81723222" z3="11.61858958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.74720753" y3="1.070211" z3="9.9034152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.47362966" y3="1.81351731" z3="9.52886072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.26525349" y3="0.10106391" z3="9.9978341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.38001652" y3="0.9667795" z3="8.88447207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.86440345" y3="1.96473092" z3="8.36638482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.95273737" y3="0.00524046" z3="8.91544314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-2.4096,-5.5256,8.707;-1.385,-5.8604,8.9515;-2.829,-6.2409,7.9772;-3.0132,-5.5981,9.6316;-2.401,-4.1037,8.1543;-3.4268,-3.7864,7.8906;-1.7969,-4.0589,7.2327;-1.8132,-3.088,9.1325;-.7752,-3.3779,9.3756;-2.4073,-3.0746,10.0663;-.8294,-1.454,7.7095;-.1535,.2711,6.0155;.7743,-.3306,5.9996;.1681,1.3259,6.1374;-.8577,.1235,4.6548;-.1938,.5029,3.8498;-1.7596,.7692,4.641;-1.2769,-1.3086,4.3253;-1.9557,-1.6684,5.1205;-.3905,-1.9695,4.3727;-1.96,-1.4545,2.9655;-1.2697,-1.1206,2.1661;-2.8289,-.7693,2.9201;-2.4264,-2.8787,2.6684;-3.144,-3.2251,3.4339;-2.9202,-2.953,1.682;-1.5752,-3.5836,2.6753;.0724,-2.2766,7.5202;-.9647,-.1563,7.1999;-1.9178,.3532,7.3871;-1.8514,-1.7862,8.6245;-1.3045,1.6654,12.3204;-.9015,2.0082,13.2911;-1.813,.6982,12.4858;-2.0746,2.3903,11.9988;-.2105,1.5318,11.2634;.3052,2.5002,11.1293;.5573,.8172,11.6186;-.7472,1.0702,9.9034;-1.4736,1.8135,9.5289;-1.2653,.1011,9.9978;.38,.9668,8.8845;.8644,1.9647,8.3664;.9527,.0052,8.9154;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603298018515</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">0.002724229132 0.000347851606 0.025090290807 0.008705061325</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">-0.001288844 -0.000008373 0.000076122 0.000144862 0.000261824 0.000302967 0.000469670 0.000597878 0.001052749 0.001200799 0.001560584 0.001709980 0.002298768 0.002620227 0.003027185 0.003450719 0.003484291 0.004279159 0.005766143 0.007751183 0.010038193 0.013119490 0.014007618 0.015835952 0.020512759 0.021549640 0.024353414 0.025844581 0.026525224 0.027422195 0.029745036 0.031546060 0.033656314 0.036225572 0.038674631 0.040971035 0.041158187 0.045427643 0.047724032 0.050538761 0.050807907 0.051077165 0.053040871 0.062441859 0.062786691 0.064029162 0.067396388 0.070248681 0.072703042 0.073282409 0.074484698 0.076877048 0.078032444 0.079657340 0.080842728 0.081813608 0.085874343 0.094083735 0.103603371 0.107137658 0.108644085 0.111980890 0.112999389 0.113627254 0.120392054 0.129575943 0.134390787 0.137122326 0.138153432 0.144130769 0.147010766 0.155494563 0.158171006 0.161557101 0.167663969 0.169654671 0.185905246 0.191594354 0.195893429 0.205293664 0.210160513 0.214443360 0.230575675 0.248656551 0.255364372 0.276009734 0.303516138 0.329146251 0.370515923 0.426290090 0.437865723 0.486015709 0.527996173 0.548749775 0.578072665 0.593441706 0.605564640 0.647888645 0.734109825 0.748108930 0.751838705 0.757559795 0.770772651 0.774175362 0.777972606 0.784490655 0.787765309 0.795992577 0.806430644 0.813102565 0.815299957 0.819135353 0.847428619 0.859510274 0.862893326 0.865463258 0.880066634 0.885398982 0.899965000 0.906150514 0.922388882 0.927238805 0.941325218 0.971827197 1.453992378 1.561611765</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.40992897" y3="-5.52419523" z3="8.71927848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.38381281" y3="-5.85730339" z3="8.95991102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.83237189" y3="-6.24285906" z3="7.99465327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.00868177" y3="-5.5938845" z3="9.64712915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.4054425" y3="-4.10434593" z3="8.16128184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.43273601" y3="-3.79016294" z3="7.89945224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.80399164" y3="-4.06175144" z3="7.23802305">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81611998" y3="-3.08485405" z3="9.13489493">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-0.77713296" y3="-3.3737173" z3="9.3753539">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-2.40760783" y3="-3.0711823" z3="10.07051507">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.76032035" y3="0.77537623" z3="4.61945819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27780103" y3="-1.30397822" z3="4.31172633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95571489" y3="-1.66185117" z3="5.10837326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39073021" y3="-1.96379518" z3="4.36091706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.96126158" y3="-1.45606985" z3="2.95296036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.27465629" y3="-1.11955647" z3="2.15138945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a25" x3="-3.13069199" y3="-3.2334009" z3="3.43064653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.91158642" y3="-2.96829905" z3="1.67679123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="C" id="a29" x3="-0.98270078" y3="-0.16042735" z3="7.1861546">
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                        </atom>
                        <atom elementType="H" id="a30" x3="-1.93353756" y3="0.35008694" z3="7.37757553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.85672457" y3="-1.78364526" z3="8.62563504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.30444727" y3="1.65646478" z3="12.32891349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.90295799" y3="1.98570061" z3="13.30577398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.82185893" y3="0.69118694" z3="12.48177769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.06714501" y3="2.39141351" z3="12.01140096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.2056056" y3="1.5255299" z3="11.27605743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.31644266" y3="2.49301936" z3="11.15439139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.55619645" y3="0.80370574" z3="11.63019867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.73763071" y3="1.07819308" z3="9.90839001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.45782703" y3="1.82858665" z3="9.53549736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.26014362" y3="0.11010754" z3="9.99085137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.39269623" y3="0.97591177" z3="8.89399053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.87838157" y3="1.97206101" z3="8.37567602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.9546988" y3="0.01045192" z3="8.91078111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-2.4099,-5.5242,8.7193;-1.3838,-5.8573,8.9599;-2.8324,-6.2429,7.9947;-3.0087,-5.5939,9.6471;-2.4054,-4.1043,8.1613;-3.4327,-3.7902,7.8995;-1.804,-4.0618,7.238;-1.8161,-3.0849,9.1349;-.7771,-3.3737,9.3754;-2.4076,-3.0712,10.0705;-.837,-1.4515,7.7061;-.1652,.2726,6.0077;.7629,-.3286,5.9955;.1552,1.3274,6.1334;-.8595,.1279,4.6407;-.1884,.5057,3.8404;-1.7603,.7754,4.6195;-1.2778,-1.304,4.3117;-1.9557,-1.6619,5.1084;-.3907,-1.9638,4.3609;-1.9613,-1.4561,2.953;-1.2747,-1.1196,2.1514;-2.8353,-.7775,2.9073;-2.4171,-2.885,2.6622;-3.1307,-3.2334,3.4306;-2.9116,-2.9683,1.6768;-1.5602,-3.5828,2.6717;.0691,-2.2714,7.5216;-.9827,-.1604,7.1862;-1.9335,.3501,7.3776;-1.8567,-1.7836,8.6256;-1.3044,1.6565,12.3289;-.903,1.9857,13.3058;-1.8219,.6912,12.4818;-2.0671,2.3914,12.0114;-.2056,1.5255,11.2761;.3164,2.493,11.1544;.5562,.8037,11.6302;-.7376,1.0782,9.9084;-1.4578,1.8286,9.5355;-1.2601,.1101,9.9909;.3927,.9759,8.894;.8784,1.9721,8.3757;.9547,.0105,8.9108;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603277509544</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">0.001015289737 0.000201535962 0.020243993450 0.008703683393</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">-0.000750925 -0.000269634 0.000063442 0.000144268 0.000259405 0.000301972 0.000390988 0.000599931 0.001059611 0.001203770 0.001598840 0.001834523 0.002410669 0.002672070 0.003034702 0.003471145 0.003497623 0.004279186 0.005768549 0.007765709 0.010042332 0.013119539 0.014007883 0.015838695 0.020513928 0.021555774 0.024365577 0.025845971 0.026528607 0.027423658 0.029746749 0.031552929 0.033656583 0.036242566 0.038680404 0.040970638 0.041158324 0.045426518 0.047723988 0.050538920 0.050808286 0.051076813 0.053050590 0.062444815 0.062786262 0.064040093 0.067396955 0.070250840 0.072711689 0.073282536 0.074487314 0.076884317 0.078032517 0.079658081 0.080845620 0.081813690 0.085882738 0.094083845 0.103606412 0.107137838 0.108644140 0.111981131 0.112999477 0.113627224 0.120392523 0.129575967 0.134397068 0.137131322 0.138163995 0.144133879 0.147035316 0.155495600 0.158171980 0.161562789 0.167680689 0.169654666 0.185906074 0.191594116 0.195894423 0.205357940 0.210177268 0.214500143 0.230586599 0.248692693 0.255386924 0.276011358 0.303524021 0.329151855 0.370553810 0.426290766 0.437865849 0.486021691 0.527995151 0.548750751 0.578076597 0.593441789 0.605635344 0.647888638 0.734125093 0.748111665 0.751839441 0.757560820 0.770772655 0.774178041 0.778071756 0.784490795 0.787782771 0.795995359 0.806430703 0.813131326 0.815308343 0.819135401 0.847433732 0.859512413 0.862900052 0.865464537 0.880095133 0.885405862 0.899970918 0.906152114 0.922389045 0.927273786 0.941340562 0.971872720 1.454220394 1.561614635</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.40700185" y3="-5.51659332" z3="8.72948537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.37957924" y3="-5.84751593" z3="8.96739563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.82969443" y3="-6.23608021" z3="8.00550492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.00330888" y3="-5.58794959" z3="9.6589795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.40678581" y3="-4.0964164" z3="8.17195382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.4353031" y3="-3.7840041" z3="7.912799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.80781009" y3="-4.0525043" z3="7.24702905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81673158" y3="-3.07537205" z3="9.14378386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.77666883" y3="-3.36275416" z3="9.38163542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.4059" y3="-3.0625251" z3="10.08103772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.84612166" y3="-1.44509809" z3="7.70480053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.17860503" y3="0.27466159" z3="6.00103087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.75178325" y3="-0.32338386" z3="5.99439009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.13816913" y3="1.33083065" z3="6.1258837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.86468886" y3="0.12701134" z3="4.63004121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.19132303" y3="0.50730854" z3="3.83302294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.76804984" y3="0.77070591" z3="4.60480129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27596264" y3="-1.30678609" z3="4.29998783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.9517997" y3="-1.66834843" z3="5.09686427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38573984" y3="-1.96260574" z3="4.3482074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.9590709" y3="-1.46011155" z3="2.94125314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.27367275" y3="-1.12093298" z3="2.13976502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.83506252" y3="-0.78399847" z3="2.89637332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.41110582" y3="-2.89000566" z3="2.64920594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.12349142" y3="-3.24111967" z3="3.41754454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.90569505" y3="-2.97357947" z3="1.66383596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.5523501" y3="-3.58562812" z3="2.65772512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.06439244" y3="-2.2630333" z3="7.52585782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.00294477" y3="-0.16337897" z3="7.17222107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.94957402" y3="0.35259169" z3="7.37163191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.86107324" y3="-1.77505035" z3="8.63400058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.3056402" y3="1.64564655" z3="12.33393884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.90840662" y3="1.96838731" z3="13.31377575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.82712915" y3="0.6824817" z3="12.47874197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.06347847" y3="2.38483368" z3="12.01627448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.20147431" y3="1.51524467" z3="11.28691826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.32641593" y3="2.47992309" z3="11.17453356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.5540473" y3="0.78663463" z3="11.63955421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.72888241" y3="1.08084288" z3="9.91384202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.44232877" y3="1.83786385" z3="9.54250167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.25703803" y3="0.11545265" z3="9.98557716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.40707435" y3="0.9798246" z3="8.90710732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.89651906" y3="1.97141772" z3="8.38934587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.95272973" y3="0.00250021" z3="8.90221289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-2.407,-5.5166,8.7295;-1.3796,-5.8475,8.9674;-2.8297,-6.2361,8.0055;-3.0033,-5.5879,9.659;-2.4068,-4.0964,8.172;-3.4353,-3.784,7.9128;-1.8078,-4.0525,7.247;-1.8167,-3.0754,9.1438;-.7767,-3.3628,9.3816;-2.4059,-3.0625,10.081;-.8461,-1.4451,7.7048;-.1786,.2747,6.001;.7518,-.3234,5.9944;.1382,1.3308,6.1259;-.8647,.127,4.63;-.1913,.5073,3.833;-1.768,.7707,4.6048;-1.276,-1.3068,4.3;-1.9518,-1.6683,5.0969;-.3857,-1.9626,4.3482;-1.9591,-1.4601,2.9413;-1.2737,-1.1209,2.1398;-2.8351,-.784,2.8964;-2.4111,-2.89,2.6492;-3.1235,-3.2411,3.4175;-2.9057,-2.9736,1.6638;-1.5524,-3.5856,2.6577;.0644,-2.263,7.5259;-1.0029,-.1634,7.1722;-1.9496,.3526,7.3716;-1.8611,-1.7751,8.634;-1.3056,1.6456,12.3339;-.9084,1.9684,13.3138;-1.8271,.6825,12.4787;-2.0635,2.3848,12.0163;-.2015,1.5152,11.2869;.3264,2.4799,11.1745;.554,.7866,11.6396;-.7289,1.0808,9.9138;-1.4423,1.8379,9.5425;-1.257,.1155,9.9856;.4071,.9798,8.9071;.8965,1.9714,8.3893;.9527,.0025,8.9022;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603246366974</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">0.002828417088 0.000399031557 0.024272776308 0.008705018980</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">-0.000611114 -0.000317335 0.000060980 0.000145873 0.000258433 0.000301866 0.000382515 0.000600933 0.001085282 0.001210410 0.001601128 0.001839071 0.002449833 0.002706956 0.003034697 0.003471025 0.003504892 0.004279419 0.005768137 0.007772196 0.010044349 0.013142228 0.014008553 0.015840637 0.020514757 0.021560724 0.024391500 0.025852671 0.026528309 0.027425822 0.029749559 0.031562682 0.033656414 0.036289853 0.038690517 0.040970637 0.041158414 0.045437316 0.047724199 0.050538345 0.050808750 0.051076793 0.053062817 0.062447178 0.062786159 0.064041241 0.067398473 0.070254670 0.072737084 0.073282509 0.074495317 0.076895692 0.078034968 0.079661408 0.080847142 0.081813733 0.085909589 0.094083906 0.103619130 0.107137790 0.108643911 0.111981026 0.112999443 0.113627293 0.120393033 0.129575958 0.134403791 0.137141757 0.138166624 0.144143008 0.147068638 0.155495646 0.158172300 0.161571597 0.167701004 0.169654608 0.185905890 0.191595796 0.195894831 0.205386058 0.210207517 0.214575828 0.230616004 0.248688572 0.255398635 0.276011166 0.303532214 0.329153930 0.370561576 0.426290898 0.437866658 0.486022753 0.528000774 0.548755896 0.578077417 0.593445396 0.605745206 0.647890994 0.734273380 0.748112654 0.751839940 0.757560845 0.770772656 0.774180756 0.778177646 0.784490870 0.787793579 0.795995580 0.806430771 0.813132104 0.815314675 0.819135755 0.847435721 0.859514180 0.862903219 0.865464511 0.880095117 0.885405448 0.899972554 0.906155939 0.922388334 0.927283401 0.941345829 0.971893159 1.454635596 1.561614531</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.40870996" y3="-5.5217492" z3="8.72446356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.38152399" y3="-5.85356022" z3="8.96221586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.83278226" y3="-6.24174245" z3="8.00194101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.0044791" y3="-5.59079146" z3="9.65440229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.40724665" y3="-4.1025455" z3="8.16451813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.43556206" y3="-3.78960631" z3="7.90520151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.80862209" y3="-4.06076115" z3="7.23930837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81629896" y3="-3.08108612" z3="9.13500321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.77675129" y3="-3.36883908" z3="9.37418109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.40594771" y3="-3.06530496" z3="10.07172925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.83865444" y3="-1.44917929" z3="7.70402198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.16481308" y3="0.27590385" z3="6.00821832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.76377845" y3="-0.3246198" z3="5.99535615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.15507945" y3="1.33089179" z3="6.13262058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.86117224" y3="0.12928211" z3="4.64275006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.19187065" y3="0.50821152" z3="3.84166513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.76302734" y3="0.7751714" z3="4.62264378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27728295" y3="-1.30337528" z3="4.31323212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95534165" y3="-1.66305709" z3="5.1090437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38926802" y3="-1.96196616" z3="4.36237147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.95966752" y3="-1.45564891" z3="2.95384785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.27307346" y3="-1.11724324" z3="2.15308346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.83483949" y3="-0.77855367" z3="2.90804706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.41275756" y3="-2.88511394" z3="2.66121494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.12610758" y3="-3.23587167" z3="3.42881689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.90656381" y3="-2.96816327" z3="1.67544283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.55457164" y3="-3.5814116" z3="2.67024873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.06528186" y3="-2.27006703" z3="7.51653853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.97957525" y3="-0.15499323" z3="7.18927778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.93129408" y3="0.35509499" z3="7.37897754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.85837961" y3="-1.78098125" z3="8.62262162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.30267669" y3="1.65286367" z3="12.326864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.89941639" y3="1.98151251" z3="13.30255278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.8214983" y3="0.68931301" z3="12.48076491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.06447041" y3="2.38894812" z3="12.01082299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.20585227" y3="1.51901036" z3="11.27233278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.31892212" y3="2.48428959" z3="11.15026078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.55415239" y3="0.79449714" z3="11.62423545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.74135461" y3="1.07467692" z3="9.90577513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.45977048" y3="1.82780567" z3="9.53539439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.26710612" y3="0.10884095" z3="9.98914367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.38676159" y3="0.96948715" z3="8.88840038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.87597341" y3="1.96610833" z3="8.37283204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.95001867" y3="0.00371014" z3="8.90998877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-2.4087,-5.5217,8.7245;-1.3815,-5.8536,8.9622;-2.8328,-6.2417,8.0019;-3.0045,-5.5908,9.6544;-2.4072,-4.1025,8.1645;-3.4356,-3.7896,7.9052;-1.8086,-4.0608,7.2393;-1.8163,-3.0811,9.135;-.7768,-3.3688,9.3742;-2.4059,-3.0653,10.0717;-.8387,-1.4492,7.704;-.1648,.2759,6.0082;.7638,-.3246,5.9954;.1551,1.3309,6.1326;-.8612,.1293,4.6428;-.1919,.5082,3.8417;-1.763,.7752,4.6226;-1.2773,-1.3034,4.3132;-1.9553,-1.6631,5.109;-.3893,-1.962,4.3624;-1.9597,-1.4556,2.9538;-1.2731,-1.1172,2.1531;-2.8348,-.7786,2.908;-2.4128,-2.8851,2.6612;-3.1261,-3.2359,3.4288;-2.9066,-2.9682,1.6754;-1.5546,-3.5814,2.6702;.0653,-2.2701,7.5165;-.9796,-.155,7.1893;-1.9313,.3551,7.379;-1.8584,-1.781,8.6226;-1.3027,1.6529,12.3269;-.8994,1.9815,13.3026;-1.8215,.6893,12.4808;-2.0645,2.3889,12.0108;-.2059,1.519,11.2723;.3189,2.4843,11.1503;.5542,.7945,11.6242;-.7414,1.0747,9.9058;-1.4598,1.8278,9.5354;-1.2671,.1088,9.9891;.3868,.9695,8.8884;.876,1.9661,8.3728;.95,.0037,8.91;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603301593736</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">0.000497446563 0.000106396522 0.025517195104 0.008703356668</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">-0.000494057 -0.000005581 0.000092132 0.000146567 0.000238576 0.000299201 0.000362050 0.000623201 0.001092303 0.001227387 0.001604332 0.001851726 0.002493607 0.002817746 0.003037910 0.003468349 0.003509749 0.004279740 0.005771106 0.007789866 0.010042244 0.013198632 0.014021448 0.015838924 0.020514833 0.021570758 0.024390379 0.025858914 0.026535722 0.027425136 0.029759079 0.031560063 0.033663732 0.036284514 0.038689184 0.040977076 0.041170046 0.045487270 0.047725810 0.050541928 0.050808744 0.051076843 0.053069663 0.062445982 0.062788135 0.064062856 0.067398453 0.070255512 0.072747675 0.073283533 0.074501905 0.076903331 0.078043360 0.079667287 0.080848695 0.081813873 0.085932116 0.094084040 0.103633243 0.107137940 0.108644770 0.111985555 0.112999507 0.113628493 0.120392988 0.129576006 0.134403281 0.137143243 0.138173107 0.144142877 0.147074737 0.155495643 0.158172150 0.161574019 0.167715470 0.169654905 0.185906930 0.191606406 0.195894926 0.205436328 0.210207354 0.214573991 0.230619665 0.248701087 0.255397304 0.276017357 0.303553650 0.329158070 0.370801254 0.426298550 0.437867204 0.486034048 0.528015528 0.548757772 0.578079510 0.593454062 0.605786514 0.647892045 0.734275490 0.748112716 0.751844267 0.757562606 0.770774059 0.774180902 0.778216356 0.784499985 0.787805476 0.795995652 0.806431490 0.813134107 0.815315615 0.819136439 0.847437061 0.859514216 0.862903724 0.865465358 0.880095504 0.885424043 0.899973096 0.906164535 0.922402766 0.927302477 0.941348246 0.972043869 1.454811519 1.561616966</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.40882359" y3="-5.51940373" z3="8.73924874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.38033305" y3="-5.8481906" z3="8.97504384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.83531864" y3="-6.24518753" z3="8.02391304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.00043007" y3="-5.58208816" z3="9.67221166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.41116972" y3="-4.10430481" z3="8.16905804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.44071005" y3="-3.79480486" z3="7.91085429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.81568257" y3="-4.06815185" z3="7.24167534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81902802" y3="-3.0757447" z3="9.1310918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.77887404" y3="-3.36061263" z3="9.37037601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.40685532" y3="-3.05367121" z3="10.06872332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.83956189" y3="-1.44693844" z3="7.69815101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.15957251" y3="0.28279605" z3="6.00915512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.76897449" y3="-0.31769949" z3="5.99278961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.16055073" y3="1.33764792" z3="6.13248868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.86292305" y3="0.13443862" z3="4.64804036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.1986507" y3="0.51501066" z3="3.84364526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.76627477" y3="0.77826508" z3="4.63271449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27695367" y3="-1.29913477" z3="4.3196746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95602559" y3="-1.65965286" z3="5.11421933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38816456" y3="-1.9564142" z3="4.3708745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.95656558" y3="-1.45315021" z3="2.95911418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.27016297" y3="-1.11002268" z3="2.16021768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.83506659" y3="-0.78040693" z3="2.91270993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.40140367" y3="-2.88456386" z3="2.66335624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.11392876" y3="-3.24085151" z3="3.4291947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.8932434" y3="-2.96848861" z3="1.67667574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.53926974" y3="-3.57601449" z3="2.67228755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.05922714" y3="-2.27121671" z3="7.50527489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.96868455" y3="-0.14407395" z3="7.19562422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.92240418" y3="0.36426866" z3="7.38088217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.86305025" y3="-1.77895642" z3="8.60974182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.29552162" y3="1.64231574" z3="12.32348339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.88248767" y3="1.95599531" z3="13.30103177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.8266832" y3="0.68313609" z3="12.47039446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.04949548" y3="2.39181935" z3="12.01815513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.20666496" y3="1.50453635" z3="11.26121503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.32668159" y3="2.46588163" z3="11.14137295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.5488236" y3="0.77070209" z3="11.60422902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.75410496" y3="1.07141122" z3="9.89563017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.46908006" y3="1.83167634" z3="9.53259659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.28691813" y3="0.10915171" z3="9.979085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.36822534" y3="0.96331239" z3="8.8710921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.85701548" y3="1.96206472" z3="8.35590187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.94222746" y3="0.00470259" z3="8.90915722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-2.4088,-5.5194,8.7392;-1.3803,-5.8482,8.975;-2.8353,-6.2452,8.0239;-3.0004,-5.5821,9.6722;-2.4112,-4.1043,8.1691;-3.4407,-3.7948,7.9109;-1.8157,-4.0682,7.2417;-1.819,-3.0757,9.1311;-.7789,-3.3606,9.3704;-2.4069,-3.0537,10.0687;-.8396,-1.4469,7.6982;-.1596,.2828,6.0092;.769,-.3177,5.9928;.1606,1.3376,6.1325;-.8629,.1344,4.648;-.1987,.515,3.8436;-1.7663,.7783,4.6327;-1.277,-1.2991,4.3197;-1.956,-1.6597,5.1142;-.3882,-1.9564,4.3709;-1.9566,-1.4532,2.9591;-1.2702,-1.11,2.1602;-2.8351,-.7804,2.9127;-2.4014,-2.8846,2.6634;-3.1139,-3.2409,3.4292;-2.8932,-2.9685,1.6767;-1.5393,-3.576,2.6723;.0592,-2.2712,7.5053;-.9687,-.1441,7.1956;-1.9224,.3643,7.3809;-1.8631,-1.779,8.6097;-1.2955,1.6423,12.3235;-.8825,1.956,13.301;-1.8267,.6831,12.4704;-2.0495,2.3918,12.0182;-.2067,1.5045,11.2612;.3267,2.4659,11.1414;.5488,.7707,11.6042;-.7541,1.0714,9.8956;-1.4691,1.8317,9.5326;-1.2869,.1092,9.9791;.3682,.9633,8.8711;.857,1.9621,8.3559;.9422,.0047,8.9092;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603365749872</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">0.001224479281 0.000231828790 0.027975769440 0.008703655312</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">-0.000571828 -0.000002341 0.000057742 0.000175558 0.000270331 0.000303163 0.000440812 0.000618272 0.001118643 0.001243649 0.001613087 0.001857092 0.002497392 0.002837778 0.003049826 0.003468378 0.003510614 0.004280919 0.005774516 0.007789841 0.010042254 0.013198581 0.014022303 0.015838885 0.020515041 0.021572189 0.024390378 0.025860712 0.026535864 0.027425147 0.029759743 0.031560375 0.033664141 0.036285253 0.038689412 0.040980024 0.041170541 0.045490516 0.047725870 0.050542341 0.050808747 0.051078213 0.053073722 0.062446155 0.062788437 0.064073512 0.067398548 0.070255582 0.072747962 0.073285030 0.074503136 0.076904267 0.078044168 0.079667392 0.080848797 0.081814040 0.085934084 0.094084303 0.103635238 0.107138410 0.108644857 0.111988701 0.112999590 0.113628840 0.120393085 0.129576038 0.134403271 0.137143592 0.138179008 0.144143144 0.147076168 0.155495683 0.158172255 0.161575120 0.167719316 0.169654827 0.185907005 0.191607565 0.195895163 0.205473870 0.210213107 0.214579350 0.230619222 0.248719197 0.255397868 0.276017586 0.303559900 0.329161936 0.370929724 0.426302375 0.437867460 0.486036862 0.528016600 0.548757823 0.578079815 0.593454219 0.605831959 0.647892265 0.734276629 0.748112730 0.751844406 0.757562625 0.770774375 0.774183123 0.778299682 0.784501286 0.787820000 0.795995676 0.806431558 0.813136425 0.815316282 0.819136441 0.847437394 0.859514248 0.862903874 0.865465628 0.880103777 0.885427272 0.899973151 0.906166073 0.922406672 0.927311155 0.941348750 0.972069050 1.454833180 1.561617086</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.40681375" y3="-5.51265562" z3="8.75339023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.37687255" y3="-5.83852457" z3="8.98720546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.83356223" y3="-6.24131078" z3="8.04114407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.99572688" y3="-5.57432484" z3="9.68819097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.4139902" y3="-4.09899253" z3="8.17945842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.44486704" y3="-3.79277995" z3="7.92242078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.82022524" y3="-4.06377492" z3="7.25088544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.82237989" y3="-3.06645232" z3="9.13757951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.78144993" y3="-3.34911912" z3="9.3763184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.40895587" y3="-3.04274026" z3="10.07599523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.84786181" y3="-1.44115481" z3="7.6968121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.17053605" y3="0.28534991" z3="6.00311136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.7590076" y3="-0.31356197" z3="5.98993616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.1476691" y3="1.34077753" z3="6.12680014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.86833134" y3="0.13539572" z3="4.63909582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.20222237" y3="0.51835855" z3="3.83727187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.77375503" y3="0.77623419" z3="4.62034424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27613208" y3="-1.29956759" z3="4.30910424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95386204" y3="-1.66337096" z3="5.10331852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38445723" y3="-1.95299936" z3="4.36004554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.95457179" y3="-1.45614443" z3="2.94821107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.27014028" y3="-1.10834868" z3="2.14959012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.83711152" y3="-0.7886218" z3="2.90222621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.39084183" y3="-2.8900587" z3="2.6514106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.10143768" y3="-3.25101565" z3="3.41687903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.88188353" y3="-2.97646926" z3="1.66453961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.52456991" y3="-3.57636632" z3="2.66027214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.05309191" y3="-2.26397125" z3="7.50713639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.98229479" y3="-0.1428204" z3="7.18735429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.93468903" y3="0.36660956" z3="7.37436244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.86906937" y3="-1.77123302" z3="8.61261158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.29265208" y3="1.62828026" z3="12.32949977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.87931843" y3="1.92801954" z3="13.3107444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.83246358" y3="0.6730686" z3="12.46540154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.0388233" y3="2.38772747" z3="12.03067357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.2020851" y3="1.49130387" z3="11.26889787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.34014648" y3="2.44901938" z3="11.16087684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.54556357" y3="0.74712452" z3="11.6067896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.74979946" y3="1.07670929" z3="9.89759766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.45688288" y3="1.84702372" z3="9.53987082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.29065173" y3="0.11821079" z3="9.97065838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.37293135" y3="0.96716911" z3="8.87395585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.86546839" y3="1.96445097" z3="8.35971657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.93904767" y3="0.00493344" z3="8.90466804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-2.4068,-5.5127,8.7534;-1.3769,-5.8385,8.9872;-2.8336,-6.2413,8.0411;-2.9957,-5.5743,9.6882;-2.414,-4.099,8.1795;-3.4449,-3.7928,7.9224;-1.8202,-4.0638,7.2509;-1.8224,-3.0665,9.1376;-.7814,-3.3491,9.3763;-2.409,-3.0427,10.076;-.8479,-1.4412,7.6968;-.1705,.2853,6.0031;.759,-.3136,5.9899;.1477,1.3408,6.1268;-.8683,.1354,4.6391;-.2022,.5184,3.8373;-1.7738,.7762,4.6203;-1.2761,-1.2996,4.3091;-1.9539,-1.6634,5.1033;-.3845,-1.953,4.36;-1.9546,-1.4561,2.9482;-1.2701,-1.1083,2.1496;-2.8371,-.7886,2.9022;-2.3908,-2.8901,2.6514;-3.1014,-3.251,3.4169;-2.8819,-2.9765,1.6645;-1.5246,-3.5764,2.6603;.0531,-2.264,7.5071;-.9823,-.1428,7.1874;-1.9347,.3666,7.3744;-1.8691,-1.7712,8.6126;-1.2927,1.6283,12.3295;-.8793,1.928,13.3107;-1.8325,.6731,12.4654;-2.0388,2.3877,12.0307;-.2021,1.4913,11.2689;.3401,2.449,11.1609;.5456,.7471,11.6068;-.7498,1.0767,9.8976;-1.4569,1.847,9.5399;-1.2907,.1182,9.9707;.3729,.9672,8.874;.8655,1.9645,8.3597;.939,.0049,8.9047;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603350846107</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">0.002561940825 0.000349340560 0.030146508945 0.008705598954</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">-0.000533030 0.000013884 0.000057648 0.000177491 0.000259574 0.000303864 0.000419221 0.000619523 0.001129507 0.001244088 0.001614178 0.001857297 0.002497970 0.002837370 0.003054253 0.003468795 0.003517249 0.004282739 0.005774057 0.007791297 0.010042527 0.013215686 0.014027675 0.015839862 0.020514778 0.021579473 0.024398282 0.025870901 0.026535950 0.027425641 0.029759634 0.031566435 0.033664851 0.036301395 0.038695015 0.040981301 0.041171802 0.045507638 0.047726840 0.050542603 0.050808703 0.051078137 0.053085908 0.062446312 0.062788355 0.064069167 0.067398735 0.070257364 0.072763097 0.073284676 0.074508357 0.076911224 0.078047723 0.079670415 0.080847911 0.081814094 0.085955500 0.094084216 0.103645381 0.107138073 0.108644739 0.111989326 0.112999583 0.113629016 0.120393097 0.129576194 0.134405688 0.137148415 0.138177661 0.144147280 0.147093554 0.155495720 0.158172378 0.161583897 0.167718649 0.169654810 0.185907146 0.191608773 0.195895225 0.205463199 0.210213886 0.214597869 0.230624616 0.248713884 0.255399578 0.276019170 0.303558946 0.329161050 0.370925177 0.426302704 0.437868239 0.486038602 0.528021277 0.548759832 0.578080069 0.593456840 0.605849972 0.647892871 0.734323731 0.748112931 0.751844890 0.757562662 0.770774566 0.774183795 0.778316174 0.784501264 0.787819568 0.795995701 0.806431683 0.813135700 0.815316602 0.819136423 0.847437597 0.859515608 0.862904912 0.865465615 0.880102492 0.885427006 0.899973661 0.906169789 0.922406834 0.927310611 0.941349355 0.972067996 1.455011854 1.561617232</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.40511761" y3="-5.50535265" z3="8.7691846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.37373233" y3="-5.82836073" z3="9.00071134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.83295062" y3="-6.23755291" z3="8.06122661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.9906359" y3="-5.5645351" z3="9.70631721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.41690509" y3="-4.09383744" z3="8.19017547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.44915225" y3="-3.79057894" z3="7.93493638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.82563179" y3="-4.0604902" z3="7.2598979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.82462448" y3="-3.05666149" z3="9.14298689">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-0.78226466" y3="-3.33663351" z3="9.37917753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.40839772" y3="-3.03153927" z3="10.08328817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.85760993" y3="-1.43525646" z3="7.69171222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.18096708" y3="0.29019189" z3="5.99681989">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.78107071" y3="0.77472113" z3="4.60919946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27427851" y3="-1.29923837" z3="4.30085764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.9506761" y3="-1.66522014" z3="5.09512993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37988292" y3="-1.94885749" z3="4.3530515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.95120944" y3="-1.45887324" z3="2.93979839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.26829278" y3="-1.10713188" z3="2.14165528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.08826464" y3="-3.25995991" z3="3.40773502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.87083765" y3="-2.98297644" z3="1.65544307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.51005191" y3="-3.57640108" z3="2.65035665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.04562111" y3="-2.25786549" z3="7.5052991">
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                        </atom>
                        <atom elementType="C" id="a29" x3="-0.9988173" y3="-0.14309509" z3="7.17437165">
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                        </atom>
                        <atom elementType="H" id="a30" x3="-1.9469474" y3="0.37228054" z3="7.36901388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.87591448" y3="-1.76366969" z3="8.61432907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.29032995" y3="1.6140195" z3="12.33356048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.87632138" y3="1.89787304" z3="13.31924629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.84150463" y3="0.66339797" z3="12.456707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.02677571" y3="2.38518264" z3="12.04058931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.19824137" y3="1.476585" z3="11.27482204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.3525146" y3="2.43009577" z3="11.17581449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.54201735" y3="0.72294009" z3="11.60726837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.7463757" y3="1.07841388" z3="9.89916551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.44713552" y3="1.85609549" z3="9.54622626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.29333973" y3="0.12287866" z3="9.96189981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.37969551" y3="0.97203004" z3="8.88062574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.87264661" y3="1.96589367" z3="8.36564105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.93488072" y3="0.00013931" z3="8.89372868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4051,-5.5054,8.7692;-1.3737,-5.8284,9.0007;-2.833,-6.2376,8.0612;-2.9906,-5.5645,9.7063;-2.4169,-4.0938,8.1902;-3.4492,-3.7906,7.9349;-1.8256,-4.0605,7.2599;-1.8246,-3.0567,9.143;-.7823,-3.3366,9.3792;-2.4084,-3.0315,10.0833;-.8576,-1.4353,7.6917;-.181,.2902,5.9968;.7507,-.3058,5.9877;.134,1.3467,6.1204;-.873,.1376,4.6301;-.2062,.5228,3.83;-1.7811,.7747,4.6092;-1.2743,-1.2992,4.3009;-1.9507,-1.6652,5.0951;-.3799,-1.9489,4.3531;-1.9512,-1.4589,2.9398;-1.2683,-1.1071,2.1417;-2.8371,-.7959,2.894;-2.3799,-2.8948,2.6422;-3.0883,-3.26,3.4077;-2.8708,-2.983,1.6554;-1.5101,-3.5764,2.6504;.0456,-2.2579,7.5053;-.9988,-.1431,7.1744;-1.9469,.3723,7.369;-1.8759,-1.7637,8.6143;-1.2903,1.614,12.3336;-.8763,1.8979,13.3192;-1.8415,.6634,12.4567;-2.0268,2.3852,12.0406;-.1982,1.4766,11.2748;.3525,2.4301,11.1758;.542,.7229,11.6073;-.7464,1.0784,9.8992;-1.4471,1.8561,9.5462;-1.2933,.1229,9.9619;.3797,.972,8.8806;.8726,1.9659,8.3656;.9349,.0001,8.8937;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603347972032</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">0.002060281845 0.000297254402 0.025915348855 0.008705467874</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">-0.000497615 -0.000135465 0.000049881 0.000170463 0.000254408 0.000305973 0.000423959 0.000620220 0.001129738 0.001243851 0.001616590 0.001861102 0.002498786 0.002837595 0.003062075 0.003470693 0.003540277 0.004282959 0.005773946 0.007797758 0.010043040 0.013242520 0.014039464 0.015842704 0.020515876 0.021594865 0.024420403 0.025885576 0.026535706 0.027427133 0.029760588 0.031578554 0.033664893 0.036342206 0.038704320 0.040982787 0.041172382 0.045530927 0.047728313 0.050543103 0.050808740 0.051078537 0.053101357 0.062447599 0.062788573 0.064067560 0.067400251 0.070260997 0.072792098 0.073284778 0.074519039 0.076921895 0.078052218 0.079676427 0.080846911 0.081814102 0.085989574 0.094084337 0.103658391 0.107137992 0.108644606 0.111990788 0.112999573 0.113629072 0.120393611 0.129576328 0.134411102 0.137156200 0.138177433 0.144157664 0.147129694 0.155495689 0.158172773 0.161607742 0.167726906 0.169654665 0.185907282 0.191609273 0.195895352 0.205467420 0.210224035 0.214616081 0.230629227 0.248763477 0.255400770 0.276018996 0.303559243 0.329160431 0.370934131 0.426303774 0.437869064 0.486039836 0.528081058 0.548763771 0.578080035 0.593459108 0.605895538 0.647892930 0.734475693 0.748113328 0.751844877 0.757562622 0.770775070 0.774183933 0.778327885 0.784501656 0.787819393 0.795995718 0.806431916 0.813141334 0.815328501 0.819137058 0.847439914 0.859518882 0.862907192 0.865465590 0.880114560 0.885427060 0.899976742 0.906174772 0.922406471 0.927312269 0.941353605 0.972102035 1.455313200 1.561619498</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.40652362" y3="-5.49967393" z3="8.7888566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.37403185" y3="-5.81939356" z3="9.01983914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.83507406" y3="-6.23752257" z3="8.08714196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.98937847" y3="-5.55341884" z3="9.72797349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.42220496" y3="-4.09203777" z3="8.20024657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.45558841" y3="-3.79255245" z3="7.94527333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.83301885" y3="-4.06378883" z3="7.26849472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.82982562" y3="-3.04766213" z3="9.1450913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.78658291" y3="-3.3243226" z3="9.38090773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41158344" y3="-3.01791202" z3="10.0864889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.86559296" y3="-1.43012927" z3="7.68718296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.18775209" y3="0.29592282" z3="5.99219937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.74472574" y3="-0.29868081" z3="5.98452148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.12529898" y3="1.35289353" z3="6.11615055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.87654452" y3="0.14165926" z3="4.6238252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.20840111" y3="0.52826427" z3="3.82528499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.78610177" y3="0.77657199" z3="4.59989658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27278489" y3="-1.29638115" z3="4.29403791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.94941171" y3="-1.66398101" z3="5.0873839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37631625" y3="-1.94296051" z3="4.3482456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.94666568" y3="-1.45993995" z3="2.93186941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.2647298" y3="-1.10421179" z3="2.1346168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.8366695" y3="-0.8024877" z3="2.88448313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.36575416" y3="-2.89878554" z3="2.63430142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.0727069" y3="-3.2681484" z3="3.39909187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.85465559" y3="-2.99101708" z3="1.64688176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.49132658" y3="-3.57466652" z3="2.64422244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.03667407" y3="-2.25320237" z3="7.50019272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.00482312" y3="-0.13623004" z3="7.17117781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.95326391" y3="0.377997" z3="7.36421334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.88428074" y3="-1.75768357" z3="8.60870419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.28214844" y3="1.59575763" z3="12.33951262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.86432811" y3="1.87196184" z3="13.32459903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.83431021" y3="0.64716235" z3="12.45880638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.01728338" y3="2.37021488" z3="12.05623034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.19452444" y3="1.46219563" z3="11.27551717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.36099039" y3="2.41379857" z3="11.18515126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.54227773" y3="0.70156711" z3="11.5989265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.74829701" y3="1.07957582" z3="9.89734286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.44516001" y3="1.86493262" z3="9.55306664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.30023401" y3="0.12660341" z3="9.95369787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.37314791" y3="0.97354507" z3="8.87299678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.8659407" y3="1.96958549" z3="8.35964517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.93046178" y3="0.00596841" z3="8.88808308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4065,-5.4997,8.7889;-1.374,-5.8194,9.0198;-2.8351,-6.2375,8.0871;-2.9894,-5.5534,9.728;-2.4222,-4.092,8.2002;-3.4556,-3.7926,7.9453;-1.833,-4.0638,7.2685;-1.8298,-3.0477,9.1451;-.7866,-3.3243,9.3809;-2.4116,-3.0179,10.0865;-.8656,-1.4301,7.6872;-.1878,.2959,5.9922;.7447,-.2987,5.9845;.1253,1.3529,6.1162;-.8765,.1417,4.6238;-.2084,.5283,3.8253;-1.7861,.7766,4.5999;-1.2728,-1.2964,4.294;-1.9494,-1.664,5.0874;-.3763,-1.943,4.3482;-1.9467,-1.4599,2.9319;-1.2647,-1.1042,2.1346;-2.8367,-.8025,2.8845;-2.3658,-2.8988,2.6343;-3.0727,-3.2681,3.3991;-2.8547,-2.991,1.6469;-1.4913,-3.5747,2.6442;.0367,-2.2532,7.5002;-1.0048,-.1362,7.1712;-1.9533,.378,7.3642;-1.8843,-1.7577,8.6087;-1.2821,1.5958,12.3395;-.8643,1.872,13.3246;-1.8343,.6472,12.4588;-2.0173,2.3702,12.0562;-.1945,1.4622,11.2755;.361,2.4138,11.1852;.5423,.7016,11.5989;-.7483,1.0796,9.8973;-1.4452,1.8649,9.5531;-1.3002,.1266,9.9537;.3731,.9735,8.873;.8659,1.9696,8.3596;.9305,.006,8.8881;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603363315719</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">0.001829366340 0.000336968889 0.032437296770 0.008704012420</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">-0.000614102 -0.000155938 0.000047775 0.000165655 0.000250053 0.000323857 0.000436833 0.000626651 0.001129533 0.001247418 0.001621551 0.001868450 0.002499031 0.002851904 0.003110867 0.003474690 0.003662575 0.004283429 0.005774855 0.007813930 0.010043255 0.013252145 0.014057365 0.015846816 0.020516980 0.021613160 0.024444261 0.025903826 0.026538547 0.027428364 0.029762291 0.031593218 0.033664875 0.036387122 0.038714014 0.040986082 0.041172469 0.045548983 0.047730228 0.050542877 0.050808673 0.051080552 0.053121768 0.062448063 0.062788884 0.064066669 0.067402170 0.070264700 0.072815843 0.073284998 0.074525805 0.076930004 0.078060717 0.079683686 0.080854717 0.081814235 0.086027091 0.094084523 0.103669480 0.107138384 0.108644765 0.111995132 0.112999668 0.113629009 0.120394102 0.129576557 0.134420322 0.137166471 0.138178001 0.144172392 0.147184289 0.155496038 0.158173636 0.161673343 0.167728428 0.169657318 0.185907258 0.191609271 0.195895455 0.205465652 0.210228940 0.214620790 0.230627468 0.248943912 0.255399948 0.276020062 0.303559305 0.329161937 0.370994859 0.426306387 0.437869185 0.486046355 0.528348895 0.548767895 0.578080262 0.593460694 0.605922821 0.647893224 0.734670962 0.748113593 0.751844972 0.757562598 0.770776084 0.774183917 0.778327885 0.784501762 0.787829304 0.795995712 0.806432188 0.813147164 0.815342625 0.819137345 0.847442527 0.859525790 0.862908256 0.865465622 0.880155991 0.885433251 0.899984047 0.906184730 0.922406362 0.927312964 0.941357797 0.972147695 1.455584831 1.561620510</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.40664032" y3="-5.49618172" z3="8.8060824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.37343385" y3="-5.81209442" z3="9.03906424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.83454479" y3="-6.24096786" z3="8.11129694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.98853908" y3="-5.54253764" z3="9.74619187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.42532531" y3="-4.09363149" z3="8.2052889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.45943623" y3="-3.79836063" z3="7.94838505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.83661127" y3="-4.07182665" z3="7.27307543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.83498574" y3="-3.04066083" z3="9.14172458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.79066275" y3="-3.31244785" z3="9.37843389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41585249" y3="-3.00577893" z3="10.08347339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.8730817" y3="-1.42633584" z3="7.67883718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.18776353" y3="0.30402708" z3="5.99229947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.74555824" y3="-0.28945099" z3="5.98396405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.12447371" y3="1.36116264" z3="6.1157641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.87930602" y3="0.14708072" z3="4.62617443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.21424904" y3="0.53523709" z3="3.8260372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.79068088" y3="0.77935546" z3="4.60456852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27190165" y3="-1.29235656" z3="4.2975825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95040321" y3="-1.66092764" z3="5.08883941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37436814" y3="-1.93703954" z3="4.35554597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.94107909" y3="-1.45883967" z3="2.93353007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.25830877" y3="-1.09977559" z3="2.13853866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.83393464" y3="-0.80552139" z3="2.88359656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.35221337" y3="-2.89956097" z3="2.63432549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.0589455" y3="-3.2730683" z3="3.39731695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.83833964" y3="-2.99369101" z3="1.64575919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.4743417" y3="-3.57088508" z3="2.64578211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.02523546" y3="-2.25218963" z3="7.48710163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.00331889" y3="-0.12717124" z3="7.17244796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.95140774" y3="0.38914499" z3="7.36502521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.89380389" y3="-1.75434515" z3="8.59668797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.27220725" y3="1.58364891" z3="12.3386567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.84351292" y3="1.83952455" z3="13.32713208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.83883145" y3="0.63883854" z3="12.44655178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.99866437" y3="2.37416286" z3="12.06870688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.19257089" y3="1.44977751" z3="11.2666386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.36691044" y3="2.39841408" z3="11.17516669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.54317811" y3="0.68392266" z3="11.58047355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.75757618" y3="1.07492826" z3="9.89177371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.45407553" y3="1.86345411" z3="9.55483954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.31298561" y3="0.12433401" z3="9.94940262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.35881707" y3="0.96987543" z3="8.86149816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.85083014" y3="1.96727903" z3="8.34925536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.92053848" y3="0.00086602" z3="8.87953591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4066,-5.4962,8.8061;-1.3734,-5.8121,9.0391;-2.8345,-6.241,8.1113;-2.9885,-5.5425,9.7462;-2.4253,-4.0936,8.2053;-3.4594,-3.7984,7.9484;-1.8366,-4.0718,7.2731;-1.835,-3.0407,9.1417;-.7907,-3.3124,9.3784;-2.4159,-3.0058,10.0835;-.8731,-1.4263,7.6788;-.1878,.304,5.9923;.7456,-.2895,5.984;.1245,1.3612,6.1158;-.8793,.1471,4.6262;-.2142,.5352,3.826;-1.7907,.7794,4.6046;-1.2719,-1.2924,4.2976;-1.9504,-1.6609,5.0888;-.3744,-1.937,4.3555;-1.9411,-1.4588,2.9335;-1.2583,-1.0998,2.1385;-2.8339,-.8055,2.8836;-2.3522,-2.8996,2.6343;-3.0589,-3.2731,3.3973;-2.8383,-2.9937,1.6458;-1.4743,-3.5709,2.6458;.0252,-2.2522,7.4871;-1.0033,-.1272,7.1724;-1.9514,.3891,7.365;-1.8938,-1.7543,8.5967;-1.2722,1.5836,12.3387;-.8435,1.8395,13.3271;-1.8388,.6388,12.4466;-1.9987,2.3742,12.0687;-.1926,1.4498,11.2666;.3669,2.3984,11.1752;.5432,.6839,11.5805;-.7576,1.0749,9.8918;-1.4541,1.8635,9.5548;-1.313,.1243,9.9494;.3588,.9699,8.8615;.8508,1.9673,8.3493;.9205,.0009,8.8795;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603388727494</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">0.002846736495 0.000457003197 0.025148475720 0.008703700194</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">-0.000942903 -0.000341250 0.000047666 0.000169160 0.000252681 0.000325515 0.000481875 0.000629488 0.001134376 0.001278737 0.001638188 0.001869866 0.002503081 0.002912519 0.003194821 0.003482613 0.004268728 0.004283189 0.005775223 0.007840566 0.010044679 0.013251539 0.014076987 0.015847899 0.020518058 0.021617545 0.024472856 0.025913825 0.026540150 0.027430026 0.029766294 0.031600525 0.033664891 0.036442560 0.038723350 0.040986992 0.041172491 0.045560946 0.047730365 0.050544112 0.050808838 0.051081887 0.053130938 0.062451491 0.062788559 0.064066290 0.067404700 0.070267560 0.072836450 0.073284986 0.074536375 0.076943674 0.078059348 0.079687470 0.080852712 0.081814167 0.086054484 0.094084867 0.103680208 0.107138481 0.108645157 0.112005760 0.112999672 0.113629055 0.120395404 0.129576527 0.134430745 0.137177357 0.138179330 0.144173140 0.147287708 0.155495963 0.158177305 0.161839287 0.167749395 0.169674418 0.185909941 0.191613768 0.195895566 0.205466272 0.210229680 0.214622249 0.230627331 0.249218957 0.255399349 0.276022148 0.303560053 0.329177941 0.371209169 0.426314422 0.437869260 0.486052174 0.529097130 0.548776523 0.578080534 0.593461329 0.605932023 0.647893599 0.735053438 0.748113913 0.751851217 0.757562559 0.770776944 0.774185349 0.778350086 0.784502647 0.787840072 0.795995771 0.806432676 0.813173105 0.815371323 0.819138359 0.847445023 0.859533443 0.862909955 0.865465613 0.880184000 0.885433188 0.899988669 0.906185353 0.922408601 0.927339902 0.941365103 0.972210456 1.455818350 1.561620914</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.40397845" y3="-5.49452944" z3="8.79687187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.37042968" y3="-5.81261213" z3="9.02568351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.83306726" y3="-6.23356645" z3="8.0969848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.98457406" y3="-5.54816776" z3="9.73739484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.42309869" y3="-4.08761686" z3="8.20706672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.45748303" y3="-3.78991642" z3="7.95390328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.83563093" y3="-4.05925014" z3="7.27423232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.83041426" y3="-3.04144011" z3="9.14955872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.78622014" y3="-3.31659384" z3="9.38319984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41026726" y3="-3.01195545" z3="10.09219317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.8723477" y3="-1.42563383" z3="7.68519314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.19717005" y3="0.29854524" z3="5.98773825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.73702166" y3="-0.29351483" z3="5.98365791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.11306321" y3="1.35649834" z3="6.1113443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.88075818" y3="0.14186802" z3="4.61704909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.21168259" y3="0.53029883" z3="3.82033417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.79227756" y3="0.77378084" z3="4.59077025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27166243" y3="-1.29760922" z3="4.28743949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.94685204" y3="-1.66746609" z3="5.08094846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37291937" y3="-1.94102971" z3="4.34178767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.9449357" y3="-1.46318163" z3="2.92535694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.26428054" y3="-1.1051131" z3="2.12807729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.83696729" y3="-0.80859273" z3="2.87822271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.35951725" y3="-2.90311593" z3="2.62764389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.06482722" y3="-3.27491742" z3="3.39273024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.8485742" y3="-2.99648297" z3="1.6404607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.4830434" y3="-3.57619368" z3="2.63693245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.03265899" y3="-2.24749729" z3="7.50117337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.01874477" y3="-0.13742924" z3="7.16172767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.96426278" y3="0.38046132" z3="7.36041144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.88809011" y3="-1.75243196" z3="8.61244786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.28221259" y3="1.58760101" z3="12.34210348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.86372619" y3="1.84263039" z3="13.33464106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.85190932" y3="0.64405979" z3="12.44432585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.00378546" y3="2.37916354" z3="12.06393289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.19090089" y3="1.4524317" z3="11.28217443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.37401201" y3="2.40010342" z3="11.20014816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.53801623" y3="0.68247019" z3="11.60328543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.7439328" y3="1.08381084" z3="9.89969108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.43421095" y3="1.87614947" z3="9.55769182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.3027859" y3="0.13387532" z3="9.94760113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.38092203" y3="0.9780321" z3="8.88020639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.87597862" y3="1.97073919" z3="8.36617741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.92750651" y3="0.00272599" z3="8.88185736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.404,-5.4945,8.7969;-1.3704,-5.8126,9.0257;-2.8331,-6.2336,8.097;-2.9846,-5.5482,9.7374;-2.4231,-4.0876,8.2071;-3.4575,-3.7899,7.9539;-1.8356,-4.0593,7.2742;-1.8304,-3.0414,9.1496;-.7862,-3.3166,9.3832;-2.4103,-3.012,10.0922;-.8723,-1.4256,7.6852;-.1972,.2985,5.9877;.737,-.2935,5.9837;.1131,1.3565,6.1113;-.8808,.1419,4.617;-.2117,.5303,3.8203;-1.7923,.7738,4.5908;-1.2717,-1.2976,4.2874;-1.9469,-1.6675,5.0809;-.3729,-1.941,4.3418;-1.9449,-1.4632,2.9254;-1.2643,-1.1051,2.1281;-2.837,-.8086,2.8782;-2.3595,-2.9031,2.6276;-3.0648,-3.2749,3.3927;-2.8486,-2.9965,1.6405;-1.483,-3.5762,2.6369;.0327,-2.2475,7.5012;-1.0187,-.1374,7.1617;-1.9643,.3805,7.3604;-1.8881,-1.7524,8.6124;-1.2822,1.5876,12.3421;-.8637,1.8426,13.3346;-1.8519,.6441,12.4443;-2.0038,2.3792,12.0639;-.1909,1.4524,11.2822;.374,2.4001,11.2001;.538,.6825,11.6033;-.7439,1.0838,9.8997;-1.4342,1.8761,9.5577;-1.3028,.1339,9.9476;.3809,.978,8.8802;.876,1.9707,8.3662;.9275,.0027,8.8819;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603352708520</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">0.001620440834 0.000318869834 0.024443120993 0.008705539266</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">-0.001490405 -0.000094472 0.000063207 0.000157366 0.000259538 0.000325280 0.000542700 0.000683283 0.001154767 0.001353286 0.001653322 0.001870799 0.002509503 0.002942822 0.003256175 0.003483584 0.004282920 0.004446343 0.005775126 0.007840851 0.010044822 0.013249532 0.014082587 0.015848589 0.020517862 0.021623050 0.024474150 0.025922633 0.026541415 0.027430002 0.029766194 0.031603829 0.033664847 0.036444625 0.038724480 0.040992019 0.041172463 0.045563980 0.047731266 0.050544514 0.050809007 0.051082057 0.053137862 0.062452677 0.062790656 0.064079782 0.067404632 0.070267286 0.072836427 0.073285381 0.074536600 0.076942691 0.078072098 0.079689793 0.080876500 0.081814975 0.086062687 0.094084840 0.103682564 0.107138196 0.108645081 0.112014921 0.113000331 0.113629143 0.120395416 0.129576876 0.134431825 0.137178259 0.138198605 0.144175726 0.147296541 0.155496921 0.158177488 0.161871060 0.167757686 0.169676114 0.185910174 0.191613730 0.195895856 0.205565333 0.210228972 0.214659344 0.230639940 0.249719723 0.255417000 0.276021962 0.303561004 0.329189765 0.371393796 0.426318802 0.437869690 0.486056787 0.529376713 0.548778903 0.578080627 0.593461247 0.605950867 0.647893985 0.735107125 0.748113900 0.751851119 0.757562482 0.770777458 0.774189519 0.778510797 0.784504488 0.787886026 0.795995879 0.806432740 0.813215456 0.815409382 0.819138534 0.847444813 0.859536729 0.862910161 0.865465644 0.880331150 0.885449875 0.899990691 0.906191899 0.922408625 0.927345052 0.941365352 0.972209498 1.455830559 1.561620964</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.40663292" y3="-5.49702227" z3="8.80273714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.37320052" y3="-5.81398935" z3="9.03353664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.83607385" y3="-6.24019943" z3="8.10740099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.98718377" y3="-5.54454813" z3="9.74363419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.42529909" y3="-4.09365482" z3="8.20430089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.45961419" y3="-3.79727542" z3="7.94934773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.8378475" y3="-4.07079022" z3="7.2712944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.83289946" y3="-3.04275966" z3="9.14149129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.7887114" y3="-3.31601844" z3="9.37696189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41293629" y3="-3.00818352" z3="10.08375299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.86990717" y3="-1.42791034" z3="7.68019256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.18596038" y3="0.30297141" z3="5.9929037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.74715252" y3="-0.29068199" z3="5.98342219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.12643859" y3="1.3600224" z3="6.1165374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.87874846" y3="0.14672402" z3="4.62735404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.21418729" y3="0.53488296" z3="3.82675667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.78988174" y3="0.77934444" z3="4.60647944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27210428" y3="-1.29240643" z3="4.29861053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95011256" y3="-1.66091565" z3="5.09033994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37476157" y3="-1.93743291" z3="4.3556751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.94240958" y3="-1.45817401" z3="2.9350662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.26003725" y3="-1.09935713" z3="2.13961406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.35467943" y3="-2.89853463" z3="2.63599861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.06108157" y3="-3.27167754" z3="3.39945461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.84157392" y3="-2.99215232" z3="1.6477794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.47726288" y3="-3.57041908" z3="2.64675785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.02798557" y3="-2.25375596" z3="7.48770295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.99987363" y3="-0.12774049" z3="7.17448083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.94880687" y3="0.38691119" z3="7.36603099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.89051072" y3="-1.75590128" z3="8.5977635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.27474249" y3="1.58649513" z3="12.3371232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.84882278" y3="1.85385926" z3="13.32128044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.83479298" y3="0.64151432" z3="12.4546792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.00523523" y3="2.36849993" z3="12.06129716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.19403304" y3="1.44985768" z3="11.26649854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.3681903" y3="2.39804342" z3="11.17570504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.53975344" y3="0.68253737" z3="11.58274377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.75819659" y3="1.07565185" z3="9.89039072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.4524332" y3="1.86632537" z3="9.55178941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.31620321" y3="0.12567646" z3="9.94736438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.359001" y3="0.96810953" z3="8.86073841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.85275328" y3="1.96554051" z3="8.34885358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.92198284" y3="0.0021979" z3="8.88459678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4066,-5.497,8.8027;-1.3732,-5.814,9.0335;-2.8361,-6.2402,8.1074;-2.9872,-5.5445,9.7436;-2.4253,-4.0937,8.2043;-3.4596,-3.7973,7.9493;-1.8378,-4.0708,7.2713;-1.8329,-3.0428,9.1415;-.7887,-3.316,9.377;-2.4129,-3.0082,10.0838;-.8699,-1.4279,7.6802;-.186,.303,5.9929;.7472,-.2907,5.9834;.1264,1.36,6.1165;-.8787,.1467,4.6274;-.2142,.5349,3.8268;-1.7899,.7793,4.6065;-1.2721,-1.2924,4.2986;-1.9501,-1.6609,5.0903;-.3748,-1.9374,4.3557;-1.9424,-1.4582,2.9351;-1.26,-1.0994,2.1396;-2.8349,-.8043,2.8859;-2.3547,-2.8985,2.636;-3.0611,-3.2717,3.3995;-2.8416,-2.9922,1.6478;-1.4773,-3.5704,2.6468;.028,-2.2538,7.4877;-.9999,-.1277,7.1745;-1.9488,.3869,7.366;-1.8905,-1.7559,8.5978;-1.2747,1.5865,12.3371;-.8488,1.8539,13.3213;-1.8348,.6415,12.4547;-2.0052,2.3685,12.0613;-.194,1.4499,11.2665;.3682,2.398,11.1757;.5398,.6825,11.5827;-.7582,1.0757,9.8904;-1.4524,1.8663,9.5518;-1.3162,.1257,9.9474;.359,.9681,8.8607;.8528,1.9655,8.3489;.922,.0022,8.8846;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603395676519</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">0.001115284909 0.000160537172 0.027048928314 0.008704836972</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">-0.003399088 -0.000053101 0.000060552 0.000175477 0.000248666 0.000314189 0.000582101 0.000802850 0.001180305 0.001378456 0.001657304 0.001868613 0.002507297 0.002941258 0.003241711 0.003490541 0.004285178 0.005704514 0.006412369 0.007928747 0.010046854 0.013260579 0.014076659 0.015848428 0.020516786 0.021624140 0.024498370 0.025926137 0.026547742 0.027430221 0.029775022 0.031602898 0.033665074 0.036481578 0.038727212 0.040991559 0.041172744 0.045557561 0.047731330 0.050558220 0.050808006 0.051082028 0.053134268 0.062456569 0.062793841 0.064109508 0.067405836 0.070268316 0.072843460 0.073286625 0.074539078 0.077011721 0.078174924 0.079686326 0.080869963 0.081814849 0.086054227 0.094085383 0.103680058 0.107138934 0.108646126 0.112022605 0.113000254 0.113629208 0.120397328 0.129576843 0.134439244 0.137183034 0.138208994 0.144186174 0.147501952 0.155498457 0.158187279 0.162534345 0.167801167 0.169810076 0.185930648 0.191721945 0.195895795 0.205783130 0.210444117 0.214754181 0.230683918 0.249559658 0.255446951 0.276027659 0.303580170 0.329263461 0.372259112 0.426332361 0.437870702 0.486060506 0.532180672 0.548795910 0.578082288 0.593461647 0.605953409 0.647896438 0.735934280 0.748113876 0.751874069 0.757562682 0.770778219 0.774197442 0.778720801 0.784504407 0.787925617 0.795995865 0.806432814 0.813214337 0.815407656 0.819138490 0.847444972 0.859610492 0.862912405 0.865466024 0.880391091 0.885460259 0.899991543 0.906201938 0.922414988 0.927348339 0.941364861 0.972238261 1.455955143 1.561627018</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.40975107" y3="-5.49807897" z3="8.8130041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.37666496" y3="-5.81292125" z3="9.0480243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.83792277" y3="-6.24697102" z3="8.12303594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.9916985" y3="-5.53803365" z3="9.75334851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.42794915" y3="-4.09944157" z3="8.20331954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.4620054" y3="-3.80541465" z3="7.94476939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.83937419" y3="-4.08352648" z3="7.27090727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.83763782" y3="-3.0418187" z3="9.13397056">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-0.79342789" y3="-3.31192484" z3="9.37250311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41864589" y3="-3.00138066" z3="10.07527845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.86997492" y3="-1.42864746" z3="7.67465621">
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                        </atom>
                        <atom elementType="C" id="a12" x3="-0.17705676" y3="0.30840007" z3="5.99697813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.75533303" y3="-0.28637696" z3="5.98305526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.87767992" y3="0.15180751" z3="4.63589631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.21700876" y3="0.53985419" z3="3.83202732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.78872917" y3="0.78466785" z3="4.61936783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27232321" y3="-1.28726708" z3="4.30792099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95361645" y3="-1.65469232" z3="5.09734942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37602105" y3="-1.93332344" z3="4.36861873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.93827344" y3="-1.45402772" z3="2.94232326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.25372501" y3="-1.09427513" z3="2.14921618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.83151649" y3="-0.80147674" z3="2.89011729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.3469289" y3="-2.89514527" z3="2.6420216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.05494262" y3="-3.26976687" z3="3.40323583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.83051303" y3="-2.98978448" z3="1.65227474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.46816137" y3="-3.56519583" z3="2.65551104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.0215333" y3="-2.25812305" z3="7.4751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.98401606" y3="-0.1170611" z3="7.18567328">
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                        </atom>
                        <atom elementType="H" id="a30" x3="-1.93613299" y3="0.39464732" z3="7.37019562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.89598218" y3="-1.75795062" z3="8.58191714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.26440182" y3="1.5809946" z3="12.33409996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.82790734" y3="1.84705189" z3="13.31485163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.82325471" y3="0.63507886" z3="12.45624809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.9983729" y3="2.36350968" z3="12.06706697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.19538114" y3="1.44612301" z3="11.25132029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.36255814" y3="2.39558384" z3="11.15218299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.54451347" y3="0.68215689" z3="11.56055644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.7718109" y3="1.06691967" z3="9.88217595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.47232975" y3="1.85407726" z3="9.54910026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.32636719" y3="0.11584933" z3="9.9484143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.33606487" y3="0.9610301" z3="8.8404192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.82570435" y3="1.96448455" z3="8.331003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.91663484" y3="0.0049714" z3="8.88303522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4098,-5.4981,8.813;-1.3767,-5.8129,9.048;-2.8379,-6.247,8.123;-2.9917,-5.538,9.7533;-2.4279,-4.0994,8.2033;-3.462,-3.8054,7.9448;-1.8394,-4.0835,7.2709;-1.8376,-3.0418,9.134;-.7934,-3.3119,9.3725;-2.4186,-3.0014,10.0753;-.87,-1.4286,7.6747;-.1771,.3084,5.997;.7553,-.2864,5.9831;.1368,1.3648,6.1203;-.8777,.1518,4.6359;-.217,.5399,3.832;-1.7887,.7847,4.6194;-1.2723,-1.2873,4.3079;-1.9536,-1.6547,5.0973;-.376,-1.9333,4.3686;-1.9383,-1.454,2.9423;-1.2537,-1.0943,2.1492;-2.8315,-.8015,2.8901;-2.3469,-2.8951,2.642;-3.0549,-3.2698,3.4032;-2.8305,-2.9898,1.6523;-1.4682,-3.5652,2.6555;.0215,-2.2581,7.4751;-.984,-.1171,7.1857;-1.9361,.3946,7.3702;-1.896,-1.758,8.5819;-1.2644,1.581,12.3341;-.8279,1.8471,13.3149;-1.8233,.6351,12.4562;-1.9984,2.3635,12.0671;-.1954,1.4461,11.2513;.3626,2.3956,11.1522;.5445,.6822,11.5606;-.7718,1.0669,9.8822;-1.4723,1.8541,9.5491;-1.3264,.1158,9.9484;.3361,.961,8.8404;.8257,1.9645,8.331;.9166,.005,8.883;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603446698526</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">0.000837714509 0.000159749113 0.025133701046 0.008702780688</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">-0.003611647 -0.000911890 0.000061753 0.000121371 0.000247069 0.000315091 0.000586621 0.000799350 0.001191240 0.001394363 0.001655876 0.001879635 0.002506034 0.002942145 0.003234056 0.003493511 0.004285042 0.005692117 0.006416633 0.007952523 0.010046773 0.013277925 0.014069101 0.015848149 0.020516928 0.021620674 0.024498432 0.025922127 0.026549153 0.027429964 0.029777420 0.031602225 0.033664421 0.036471793 0.038721920 0.040991055 0.041170309 0.045530869 0.047730871 0.050556510 0.050807724 0.051082209 0.053121040 0.062454526 0.062793400 0.064108221 0.067404236 0.070265788 0.072819442 0.073286584 0.074529835 0.077000384 0.078168153 0.079678525 0.080871211 0.081814750 0.086016151 0.094085383 0.103657414 0.107138993 0.108645940 0.112019201 0.113000267 0.113627996 0.120397231 0.129576836 0.134435075 0.137174023 0.138208626 0.144184591 0.147472262 0.155498266 0.158187115 0.162526813 0.167802197 0.169810796 0.185930667 0.191715377 0.195895749 0.205775617 0.210437980 0.214746225 0.230673667 0.249513855 0.255440030 0.276027503 0.303568954 0.329260568 0.372148170 0.426330325 0.437870548 0.486055099 0.532179150 0.548788910 0.578080899 0.593452854 0.605952876 0.647890001 0.735927593 0.748113763 0.751871591 0.757562530 0.770777962 0.774197391 0.778717189 0.784499384 0.787925248 0.795995826 0.806432568 0.813214251 0.815406846 0.819138405 0.847443256 0.859608499 0.862912449 0.865464766 0.880389687 0.885450787 0.899990250 0.906193870 0.922400875 0.927348286 0.941364279 0.972095229 1.455689379 1.561626244</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.41121824" y3="-5.49541481" z3="8.82482451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.37819559" y3="-5.80698267" z3="9.06440578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.8367127" y3="-6.24987651" z3="8.13942001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.99515662" y3="-5.52929412" z3="9.76405558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.43038027" y3="-4.10135735" z3="8.20474529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.4643955" y3="-3.81082279" z3="7.94222927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.8402664" y3="-4.09139273" z3="7.27332142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.84388694" y3="-3.03660767" z3="9.12918377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.7996613" y3="-3.30242585" z3="9.37196382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.42670669" y3="-2.99014811" z3="10.0689021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.87242684" y3="-1.42547751" z3="7.67165978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.17203169" y3="0.31499091" z3="6.00081041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.76004126" y3="-0.28011855" z3="5.98356148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.14243326" y3="1.37105912" z3="6.12222358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.87962857" y3="0.15528478" z3="4.64391934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.22250797" y3="0.5443042" z3="3.83759359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.79165937" y3="0.78676015" z3="4.62984161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27245217" y3="-1.28440879" z3="4.31495726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95691496" y3="-1.65335974" z3="5.10100402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37585303" y3="-1.92969405" z3="4.37858487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.93298028" y3="-1.45209973" z3="2.94650271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.24614179" y3="-1.09008883" z3="2.15638492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.8277504" y3="-0.80192656" z3="2.89087988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.33639579" y3="-2.89418348" z3="2.64319909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.04606495" y3="-3.27197886" z3="3.40136676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.81623249" y3="-2.98910454" z3="1.65166013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.4557235" y3="-3.56168289" z3="2.65872881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.0133687" y3="-2.25713815" z3="7.46553102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.96959317" y3="-0.10185587" z3="7.19995889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.92699128" y3="0.40436718" z3="7.37363558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.90337416" y3="-1.7558982" z3="8.56788747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.25225714" y3="1.57140966" z3="12.33214838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.80644081" y3="1.83529353" z3="13.3085153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.81007187" y3="0.62644939" z3="12.45883089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.98849844" y3="2.35430616" z3="12.07506204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.19436201" y3="1.43743337" z3="11.23792205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.36245314" y3="2.3869169" z3="11.13358907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.54889103" y3="0.67344721" z3="11.53942907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.78447116" y3="1.0584232" z3="9.87470082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.48833719" y3="1.84659639" z3="9.54951829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.34004973" y3="0.10832887" z3="9.94912519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.31093117" y3="0.95088726" z3="8.81682658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.80079291" y3="1.96154759" z3="8.31362915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.90851779" y3="0.0049198" z3="8.88013327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4112,-5.4954,8.8248;-1.3782,-5.807,9.0644;-2.8367,-6.2499,8.1394;-2.9952,-5.5293,9.7641;-2.4304,-4.1014,8.2047;-3.4644,-3.8108,7.9422;-1.8403,-4.0914,7.2733;-1.8439,-3.0366,9.1292;-.7997,-3.3024,9.372;-2.4267,-2.9901,10.0689;-.8724,-1.4255,7.6717;-.172,.315,6.0008;.76,-.2801,5.9836;.1424,1.3711,6.1222;-.8796,.1553,4.6439;-.2225,.5443,3.8376;-1.7917,.7868,4.6298;-1.2725,-1.2844,4.315;-1.9569,-1.6534,5.101;-.3759,-1.9297,4.3786;-1.933,-1.4521,2.9465;-1.2461,-1.0901,2.1564;-2.8278,-.8019,2.8909;-2.3364,-2.8942,2.6432;-3.0461,-3.272,3.4014;-2.8162,-2.9891,1.6517;-1.4557,-3.5617,2.6587;.0134,-2.2571,7.4655;-.9696,-.1019,7.2;-1.927,.4044,7.3736;-1.9034,-1.7559,8.5679;-1.2523,1.5714,12.3321;-.8064,1.8353,13.3085;-1.8101,.6264,12.4588;-1.9885,2.3543,12.0751;-.1944,1.4374,11.2379;.3625,2.3869,11.1336;.5489,.6734,11.5394;-.7845,1.0584,9.8747;-1.4883,1.8466,9.5495;-1.34,.1083,9.9491;.3109,.9509,8.8168;.8008,1.9615,8.3136;.9085,.0049,8.8801;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603545597251</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">0.001577808731 0.000270709863 0.029445387033 0.008703459096</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">-0.004689108 -0.000929521 0.000061460 0.000120656 0.000246791 0.000314987 0.000591196 0.000803472 0.001200927 0.001441359 0.001656056 0.001899891 0.002505719 0.002941933 0.003234149 0.003494495 0.004285604 0.005690838 0.006423430 0.007951008 0.010046872 0.013265157 0.014065787 0.015847924 0.020516847 0.021611022 0.024498500 0.025919581 0.026546627 0.027429945 0.029775726 0.031602063 0.033661812 0.036468876 0.038718542 0.040991386 0.041164587 0.045501651 0.047730086 0.050555524 0.050807375 0.051081810 0.053106959 0.062453453 0.062792680 0.064107610 0.067403357 0.070264356 0.072801818 0.073286360 0.074524230 0.076992981 0.078157704 0.079671637 0.080871779 0.081814582 0.085989441 0.094085384 0.103643769 0.107139060 0.108645526 0.112019493 0.113000252 0.113627707 0.120397057 0.129576819 0.134432291 0.137169766 0.138208480 0.144182281 0.147464982 0.155498056 0.158186768 0.162524375 0.167800486 0.169807273 0.185930313 0.191703377 0.195895657 0.205773930 0.210406440 0.214688719 0.230644644 0.249516130 0.255430734 0.276026543 0.303566936 0.329259619 0.372141200 0.426327065 0.437869821 0.486055536 0.532000410 0.548788413 0.578080576 0.593448723 0.605941907 0.647885270 0.735918226 0.748113394 0.751868196 0.757562546 0.770777786 0.774191651 0.778633459 0.784499066 0.787906180 0.795995766 0.806432266 0.813214246 0.815406442 0.819137689 0.847441803 0.859605675 0.862911853 0.865464739 0.880389669 0.885447008 0.899985607 0.906194258 0.922400447 0.927344110 0.941361844 0.972020738 1.455656094 1.561620955</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.41007547" y3="-5.48783497" z3="8.84032169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.37687974" y3="-5.79460011" z3="9.08543621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.8303939" y3="-6.24748236" z3="8.15732043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.99734639" y3="-5.51876414" z3="9.77755732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.4318441" y3="-4.09711532" z3="8.21262919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.46600462" y3="-3.81136314" z3="7.94540197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.83892581" y3="-4.09026376" z3="7.28298895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.85161859" y3="-3.02548777" z3="9.13315509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.80691159" y3="-3.28604433" z3="9.37970023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43665383" y3="-2.97665276" z3="10.07135218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.88337754" y3="-1.41745658" z3="7.67033274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.18272322" y3="0.32068012" z3="5.99687826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.75098526" y3="-0.27185871" z3="5.98344555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.1286049" y3="1.37780203" z3="6.11713697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.88517593" y3="0.15620984" z3="4.63768795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.22601424" y3="0.54662488" z3="3.83371572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.79926014" y3="0.78453629" z3="4.61857386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27143871" y3="-1.28515354" z3="4.30766889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95684819" y3="-1.65677015" z3="5.0915936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37248717" y3="-1.9269123" z3="4.37382319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.9272687" y3="-1.45586979" z3="2.93706382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.23949611" y3="-1.09165952" z3="2.14878698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.82432302" y3="-0.80912073" z3="2.87835847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.32451326" y3="-2.8995448" z3="2.6327667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.03461637" y3="-3.28001611" z3="3.38913179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.80168097" y3="-2.9962866" z3="1.64006989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.44144757" y3="-3.56385274" z3="2.6502896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.00385648" y3="-2.24769969" z3="7.46663616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.98022383" y3="-0.09403294" z3="7.19724469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.93876917" y3="0.41107569" z3="7.36823244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.91455259" y3="-1.74741644" z3="8.56562143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.24321417" y3="1.55448691" z3="12.33841358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.79549858" y3="1.80584815" z3="13.31565687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.80569801" y3="0.61310822" z3="12.45679466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.97481923" y3="2.34331968" z3="12.09134802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.18759957" y3="1.42451532" z3="11.24136579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.37322237" y3="2.37274904" z3="11.14449977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.55283867" y3="0.65501257" z3="11.53627185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.78248731" y3="1.05806064" z3="9.87647133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.48367734" y3="1.85199117" z3="9.55896733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.34241107" y3="0.11012825" z3="9.94671801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.30699963" y3="0.95152823" z3="8.81165491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.79813546" y3="1.96450663" z3="8.31285439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.90327152" y3="0.00646295" z3="8.87043436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4101,-5.4878,8.8403;-1.3769,-5.7946,9.0854;-2.8304,-6.2475,8.1573;-2.9973,-5.5188,9.7776;-2.4318,-4.0971,8.2126;-3.466,-3.8114,7.9454;-1.8389,-4.0903,7.283;-1.8516,-3.0255,9.1332;-.8069,-3.286,9.3797;-2.4367,-2.9767,10.0714;-.8834,-1.4175,7.6703;-.1827,.3207,5.9969;.751,-.2719,5.9834;.1286,1.3778,6.1171;-.8852,.1562,4.6377;-.226,.5466,3.8337;-1.7993,.7845,4.6186;-1.2714,-1.2852,4.3077;-1.9568,-1.6568,5.0916;-.3725,-1.9269,4.3738;-1.9273,-1.4559,2.9371;-1.2395,-1.0917,2.1488;-2.8243,-.8091,2.8784;-2.3245,-2.8995,2.6328;-3.0346,-3.28,3.3891;-2.8017,-2.9963,1.6401;-1.4414,-3.5639,2.6503;.0039,-2.2477,7.4666;-.9802,-.094,7.1972;-1.9388,.4111,7.3682;-1.9146,-1.7474,8.5656;-1.2432,1.5545,12.3384;-.7955,1.8058,13.3157;-1.8057,.6131,12.4568;-1.9748,2.3433,12.0913;-.1876,1.4245,11.2414;.3732,2.3727,11.1445;.5528,.655,11.5363;-.7825,1.0581,9.8765;-1.4837,1.852,9.559;-1.3424,.1101,9.9467;.307,.9515,8.8117;.7981,1.9645,8.3129;.9033,.0065,8.8704;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603506294212</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">0.003628942588 0.000572479368 0.027150301989 0.008703769300</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">-0.003501910 -0.000022526 0.000062619 0.000124740 0.000248061 0.000317981 0.000591988 0.000803861 0.001206073 0.001472534 0.001656908 0.001901212 0.002505592 0.002942580 0.003236337 0.003495007 0.004285752 0.005693382 0.006438813 0.007948381 0.010046733 0.013259873 0.014068782 0.015848784 0.020516628 0.021625115 0.024501209 0.025933533 0.026545207 0.027430080 0.029775089 0.031606656 0.033661737 0.036485916 0.038724744 0.040991861 0.041164648 0.045517311 0.047731956 0.050555158 0.050807032 0.051081640 0.053123075 0.062452704 0.062793654 0.064106750 0.067404295 0.070267242 0.072823498 0.073286341 0.074535700 0.077010820 0.078154266 0.079673042 0.080876858 0.081814520 0.086017667 0.094085389 0.103654194 0.107140102 0.108645421 0.112025380 0.113000335 0.113627614 0.120397099 0.129577075 0.134438035 0.137175921 0.138214119 0.144182858 0.147538810 0.155498013 0.158188770 0.162651808 0.167801091 0.169826224 0.185930306 0.191704580 0.195895617 0.205772714 0.210404774 0.214683808 0.230641338 0.249689458 0.255437941 0.276026119 0.303571365 0.329275309 0.372470515 0.426336391 0.437870015 0.486064753 0.532944264 0.548812049 0.578080568 0.593454190 0.605942643 0.647888370 0.736477529 0.748113769 0.751869221 0.757562515 0.770779991 0.774193901 0.778700866 0.784499477 0.787943001 0.795995970 0.806433493 0.813243582 0.815444892 0.819138502 0.847442925 0.859644599 0.862914553 0.865464724 0.880420727 0.885452258 0.899989499 0.906200188 0.922400199 0.927343809 0.941367542 0.972044459 1.455925482 1.561621098</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.40990016" y3="-5.49036915" z3="8.83158316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.37681208" y3="-5.80013655" z3="9.07317913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.8326497" y3="-6.24549981" z3="8.14510085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.99566456" y3="-5.52579079" z3="9.76969487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.43022178" y3="-4.09605504" z3="8.21217085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.46427501" y3="-3.80712323" z3="7.94803609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.8383729" y3="-4.08458093" z3="7.28183477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.84653701" y3="-3.03036757" z3="9.13775871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.80166934" y3="-3.29464751" z3="9.37996481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.42965158" y3="-2.98738619" z3="10.07763886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.88281937" y3="-1.42072822" z3="7.67164278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.18911476" y3="0.3140378" z3="5.99196398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.74497526" y3="-0.27812736" z3="5.9826226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.12158324" y3="1.37142848" z3="6.1144015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.88301099" y3="0.15344305" z3="4.6276807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.21952014" y3="0.54284723" z3="3.82678724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.79598616" y3="0.78331852" z3="4.60571365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.2710786" y3="-1.28725359" z3="4.29885337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95361545" y3="-1.65696413" z3="5.08607421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.3725204" y3="-1.92982563" z3="4.36278304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.93174975" y3="-1.45753743" z3="2.931024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.24621919" y3="-1.0953387" z3="2.13987145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.82767948" y3="-0.80895535" z3="2.87539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.33316623" y3="-2.90065586" z3="2.63024801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.04152784" y3="-3.27810228" z3="3.3897278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.81370045" y3="-2.99796671" z3="1.6392688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.45147202" y3="-3.56682127" z3="2.64639908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.01095949" y3="-2.24874289" z3="7.47584198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.99860889" y3="-0.11139725" z3="7.17909588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.95028512" y3="0.40126188" z3="7.36352797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.90917321" y3="-1.74968578" z3="8.57885446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.25357885" y3="1.56174109" z3="12.34255734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.81406293" y3="1.81518162" z3="13.32406701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.81484639" y3="0.61764197" z3="12.45609035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.98496198" y3="2.34910992" z3="12.08724641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.18812291" y3="1.43439352" z3="11.25549065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.37041586" y3="2.38388319" z3="11.16270586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.55155277" y3="0.66723206" z3="11.55644162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.76922708" y3="1.06669459" z3="9.8852835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.46851555" y3="1.85810523" z3="9.55993437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.32610206" y3="0.11669498" z3="9.94668829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.33414993" y3="0.9650176" z3="8.83857466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.8227621" y3="1.97028773" z3="8.33215697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.91165949" y3="0.00712605" z3="8.87040121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4099,-5.4904,8.8316;-1.3768,-5.8001,9.0732;-2.8326,-6.2455,8.1451;-2.9957,-5.5258,9.7697;-2.4302,-4.0961,8.2122;-3.4643,-3.8071,7.948;-1.8384,-4.0846,7.2818;-1.8465,-3.0304,9.1378;-.8017,-3.2946,9.38;-2.4297,-2.9874,10.0776;-.8828,-1.4207,7.6716;-.1891,.314,5.992;.745,-.2781,5.9826;.1216,1.3714,6.1144;-.883,.1534,4.6277;-.2195,.5428,3.8268;-1.796,.7833,4.6057;-1.2711,-1.2873,4.2989;-1.9536,-1.657,5.0861;-.3725,-1.9298,4.3628;-1.9317,-1.4575,2.931;-1.2462,-1.0953,2.1399;-2.8277,-.809,2.8754;-2.3332,-2.9007,2.6302;-3.0415,-3.2781,3.3897;-2.8137,-2.998,1.6393;-1.4515,-3.5668,2.6464;.011,-2.2487,7.4758;-.9986,-.1114,7.1791;-1.9503,.4013,7.3635;-1.9092,-1.7497,8.5789;-1.2536,1.5617,12.3426;-.8141,1.8152,13.3241;-1.8148,.6176,12.4561;-1.985,2.3491,12.0872;-.1881,1.4344,11.2555;.3704,2.3839,11.1627;.5516,.6672,11.5564;-.7692,1.0667,9.8853;-1.4685,1.8581,9.5599;-1.3261,.1167,9.9467;.3341,.965,8.8386;.8228,1.9703,8.3322;.9117,.0071,8.8704;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603433057611</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">0.001345094131 0.000231768206 0.012189153250 0.004854049998</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">-0.003166290 0.000060824 0.000107537 0.000212192 0.000252171 0.000330422 0.000593535 0.000800847 0.001212727 0.001494460 0.001659094 0.001907543 0.002505800 0.002943991 0.003236390 0.003495758 0.004286267 0.005695112 0.006430806 0.007948492 0.010046597 0.013266138 0.014068649 0.015848651 0.020516701 0.021623672 0.024500550 0.025931779 0.026544818 0.027430017 0.029775196 0.031606367 0.033661856 0.036482815 0.038723836 0.040991607 0.041164910 0.045516167 0.047731631 0.050555137 0.050807408 0.051081703 0.053120960 0.062453270 0.062793672 0.064106948 0.067404141 0.070266729 0.072820979 0.073286743 0.074533953 0.077007637 0.078154623 0.079673072 0.080874073 0.081814603 0.086014059 0.094085382 0.103652849 0.107140089 0.108645310 0.112023738 0.113000333 0.113627595 0.120397166 0.129577048 0.134437214 0.137175070 0.138212002 0.144183269 0.147525422 0.155498124 0.158188559 0.162622409 0.167800636 0.169821156 0.185930210 0.191703110 0.195895577 0.205778715 0.210402441 0.214682325 0.230640042 0.249661471 0.255434834 0.276026894 0.303571512 0.329272863 0.372438207 0.426335453 0.437869923 0.486063643 0.532882822 0.548810554 0.578080556 0.593454006 0.605948210 0.647888057 0.736456271 0.748113759 0.751869206 0.757562486 0.770779871 0.774194334 0.778722454 0.784499882 0.787942787 0.795995985 0.806433420 0.813243281 0.815443417 0.819138374 0.847442733 0.859643501 0.862914537 0.865464757 0.880420285 0.885451798 0.899989044 0.906199604 0.922399679 0.927343542 0.941367301 0.972041152 1.455922534 1.561620969</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.4099777" y3="-5.49104939" z3="8.83699723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.37665707" y3="-5.80204099" z3="9.07623423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.83540092" y3="-6.24585882" z3="8.15167903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.99354911" y3="-5.52563211" z3="9.77665477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.43000315" y3="-4.09665585" z3="8.2176182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.46434135" y3="-3.80658722" z3="7.95563977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.8400376" y3="-4.0856267" z3="7.28594275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.84299611" y3="-3.0314355" z3="9.14203351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.79743766" y3="-3.29667981" z3="9.38065661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.42332036" y3="-2.98940484" z3="10.08391651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.882852" y3="-1.42264" z3="7.67105312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.19219658" y3="0.31017769" z3="5.98785769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.74170209" y3="-0.28236957" z3="5.98115935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.11857273" y3="1.36747678" z3="6.11253651">
                           <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="-0.21370214" y3="0.5413066" z3="3.82168317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.7920958" y3="0.78460883" z3="4.59637817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27082039" y3="-1.28680768" z3="4.2917763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95398428" y3="-1.65418835" z3="5.07947963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37356756" y3="-1.93104123" z3="4.35662933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.93124123" y3="-1.45604891" z3="2.92397437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.24415911" y3="-1.09701664" z3="2.13281175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.82472881" y3="-0.8043816" z3="2.86753811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.33764788" y3="-2.89780091" z3="2.62474726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.04836153" y3="-3.27116625" z3="3.38392886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.81706431" y3="-2.99483022" z3="1.6332035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.45856187" y3="-3.56710428" z3="2.64337562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.01507294" y3="-2.24907505" z3="7.48084322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.00944611" y3="-0.12127847" z3="7.16690673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.95778896" y3="0.39488937" z3="7.35744214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.90700302" y3="-1.75081703" z3="8.58436637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.25840136" y3="1.55937736" z3="12.345276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.82180116" y3="1.81228488" z3="13.3291802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.81771514" y3="0.61254525" z3="12.45491053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.99115026" y3="2.34593594" z3="12.08831681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.18919692" y3="1.43719926" z3="11.26156113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.36627831" y3="2.38869578" z3="11.17160109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.55207989" y3="0.67206202" z3="11.56322761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.76423344" y3="1.06968528" z3="9.88873608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.46461817" y3="1.85868923" z3="9.56114645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.31731329" y3="0.11739329" z3="9.94475258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.3459617" y3="0.97386865" z3="8.85060493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.83021127" y3="1.976648" z3="8.34038994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.91559479" y3="0.0111324" z3="8.86725131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.41,-5.491,8.837;-1.3767,-5.802,9.0762;-2.8354,-6.2459,8.1517;-2.9935,-5.5256,9.7767;-2.43,-4.0967,8.2176;-3.4643,-3.8066,7.9556;-1.84,-4.0856,7.2859;-1.843,-3.0314,9.142;-.7974,-3.2967,9.3807;-2.4233,-2.9894,10.0839;-.8829,-1.4226,7.6711;-.1922,.3102,5.9879;.7417,-.2824,5.9812;.1186,1.3675,6.1125;-.8805,.1529,4.6204;-.2137,.5413,3.8217;-1.7921,.7846,4.5964;-1.2708,-1.2868,4.2918;-1.954,-1.6542,5.0795;-.3736,-1.931,4.3566;-1.9312,-1.456,2.924;-1.2442,-1.097,2.1328;-2.8247,-.8044,2.8675;-2.3376,-2.8978,2.6247;-3.0484,-3.2712,3.3839;-2.8171,-2.9948,1.6332;-1.4586,-3.5671,2.6434;.0151,-2.2491,7.4808;-1.0094,-.1213,7.1669;-1.9578,.3949,7.3574;-1.907,-1.7508,8.5844;-1.2584,1.5594,12.3453;-.8218,1.8123,13.3292;-1.8177,.6125,12.4549;-1.9912,2.3459,12.0883;-.1892,1.4372,11.2616;.3663,2.3887,11.1716;.5521,.6721,11.5632;-.7642,1.0697,9.8887;-1.4646,1.8587,9.5611;-1.3173,.1174,9.9448;.346,.9739,8.8506;.8302,1.9766,8.3404;.9156,.0111,8.8673;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603417358437</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">0.000964983813 0.000137621458 0.018884703277 0.006995672675</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">-0.001348950 -0.000372977 0.000112465 0.000176329 0.000273237 0.000336783 0.000561843 0.000746163 0.001205755 0.001524004 0.001658938 0.001908037 0.002506067 0.002944657 0.003243848 0.003492259 0.004285687 0.005694346 0.006487203 0.007948869 0.010046465 0.013307784 0.014082377 0.015852610 0.020516723 0.021661573 0.024502788 0.025941970 0.026546746 0.027430558 0.029776942 0.031612250 0.033663617 0.036488820 0.038730411 0.040995533 0.041170461 0.045569304 0.047733225 0.050557576 0.050809519 0.051083136 0.053151339 0.062455457 0.062793767 0.064106841 0.067406427 0.070279797 0.072857192 0.073286850 0.074560128 0.077031858 0.078154530 0.079684130 0.080873832 0.081815918 0.086076305 0.094085370 0.103670534 0.107141426 0.108645295 0.112025826 0.113000313 0.113629320 0.120397178 0.129577078 0.134445558 0.137194173 0.138211366 0.144187512 0.147579444 0.155498805 0.158188601 0.162651130 0.167800821 0.169822662 0.185931400 0.191706410 0.195899531 0.205796605 0.210411486 0.214753457 0.230640295 0.249658052 0.255518713 0.276032343 0.303574022 0.329273505 0.372496807 0.426335547 0.437869988 0.486072927 0.532879936 0.548818732 0.578080566 0.593461034 0.605996584 0.647892836 0.736533828 0.748114392 0.751872227 0.757571279 0.770788748 0.774202421 0.778762475 0.784499968 0.787943091 0.795996422 0.806436077 0.813263131 0.815445022 0.819139821 0.847449223 0.859644590 0.862914563 0.865465089 0.880462116 0.885459067 0.900000846 0.906203605 0.922399339 0.927347368 0.941367875 0.972071802 1.456587004 1.561620937</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.41244094" y3="-5.48761899" z3="8.82695757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.38011147" y3="-5.79701021" z3="9.07226213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.83150549" y3="-6.24187303" z3="8.13737627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.00207952" y3="-5.52541391" z3="9.76246154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.4314955" y3="-4.09205157" z3="8.21061189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.46478275" y3="-3.80310415" z3="7.94353019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.83628317" y3="-4.0781887" z3="7.28254045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.85143277" y3="-3.02780443" z3="9.14029829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.80672813" y3="-3.29213864" z3="9.38341277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43655138" y3="-2.9892684" z3="10.07918686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.89103847" y3="-1.41716128" z3="7.67180941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.20287732" y3="0.31457092" z3="5.98640004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.73324304" y3="-0.2747568" z3="5.98299159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.10423249" y3="1.37321507" z3="6.109984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.88664449" y3="0.15286921" z3="4.6167955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.21938475" y3="0.54291805" z3="3.81930383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.80123095" y3="0.78056706" z3="4.58969042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26971054" y3="-1.28952095" z3="4.29010402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.94940845" y3="-1.65960596" z3="5.07963958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36858584" y3="-1.92884933" z3="4.35423928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.93206141" y3="-1.46453701" z3="2.92401326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.24983838" y3="-1.09990103" z3="2.13089191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.83158054" y3="-0.82027837" z3="2.86965852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.32699577" y3="-2.91053802" z3="2.62683273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.03175646" y3="-3.29005095" z3="3.38889626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.80935437" y3="-3.01231389" z3="1.63718045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.44156836" y3="-3.57226382" z3="2.64260878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.00967889" y3="-2.24209269" z3="7.48500592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.02250205" y3="-0.11951495" z3="7.16266518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.96896831" y3="0.39867081" z3="7.3570796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.91513806" y3="-1.74602362" z3="8.58613675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.25026037" y3="1.55854149" z3="12.3523584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.81279142" y3="1.80900771" z3="13.33621329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.81182315" y3="0.6131144" z3="12.46063433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.98115097" y3="2.34736467" z3="12.0966251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.18109165" y3="1.43533348" z3="11.26892334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.37777671" y3="2.38551661" z3="11.18208528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.55768093" y3="0.66649392" z3="11.56889577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.75756545" y3="1.07395261" z3="9.89456989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.45596829" y3="1.86632985" z3="9.56951355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.31295869" y3="0.12240287" z3="9.94633722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.35242402" y3="0.97888444" z3="8.85701499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.83740387" y3="1.98012981" z3="8.34645886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.91486391" y3="0.01138503" z3="8.86217785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4124,-5.4876,8.827;-1.3801,-5.797,9.0723;-2.8315,-6.2419,8.1374;-3.0021,-5.5254,9.7625;-2.4315,-4.0921,8.2106;-3.4648,-3.8031,7.9435;-1.8363,-4.0782,7.2825;-1.8514,-3.0278,9.1403;-.8067,-3.2921,9.3834;-2.4366,-2.9893,10.0792;-.891,-1.4172,7.6718;-.2029,.3146,5.9864;.7332,-.2748,5.983;.1042,1.3732,6.11;-.8866,.1529,4.6168;-.2194,.5429,3.8193;-1.8012,.7806,4.5897;-1.2697,-1.2895,4.2901;-1.9494,-1.6596,5.0796;-.3686,-1.9288,4.3542;-1.9321,-1.4645,2.924;-1.2498,-1.0999,2.1309;-2.8316,-.8203,2.8697;-2.327,-2.9105,2.6268;-3.0318,-3.2901,3.3889;-2.8094,-3.0123,1.6372;-1.4416,-3.5723,2.6426;.0097,-2.2421,7.485;-1.0225,-.1195,7.1627;-1.969,.3987,7.3571;-1.9151,-1.746,8.5861;-1.2503,1.5585,12.3524;-.8128,1.809,13.3362;-1.8118,.6131,12.4606;-1.9812,2.3474,12.0966;-.1811,1.4353,11.2689;.3778,2.3855,11.1821;.5577,.6665,11.5689;-.7576,1.074,9.8946;-1.456,1.8663,9.5695;-1.313,.1224,9.9463;.3524,.9789,8.857;.8374,1.9801,8.3465;.9149,.0114,8.8622;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603407387675</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">0.000899945632 0.000200979915 0.031558150320 0.008700239880</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">-0.000916042 -0.000114114 0.000115702 0.000227987 0.000295017 0.000333730 0.000542004 0.000738870 0.001203533 0.001511873 0.001658888 0.001911364 0.002509818 0.002961509 0.003247125 0.003492953 0.004286565 0.005692213 0.006487981 0.007950309 0.010046446 0.013322810 0.014084791 0.015852321 0.020517821 0.021670829 0.024502899 0.025945193 0.026547101 0.027430535 0.029776967 0.031615267 0.033664930 0.036509764 0.038739833 0.040995623 0.041172610 0.045594905 0.047735311 0.050559018 0.050817705 0.051086695 0.053163820 0.062455279 0.062800937 0.064107893 0.067406774 0.070280141 0.072883774 0.073286726 0.074565404 0.077055781 0.078165208 0.079688289 0.080875734 0.081819683 0.086092301 0.094085470 0.103689130 0.107141503 0.108645768 0.112025937 0.113000380 0.113629515 0.120397519 0.129577104 0.134447110 0.137195029 0.138211026 0.144190638 0.147591710 0.155501490 0.158189896 0.162649824 0.167822920 0.169827347 0.185931533 0.191717231 0.195910762 0.205801746 0.210436720 0.214769970 0.230759437 0.249714746 0.255540325 0.276032603 0.303573744 0.329279991 0.372501897 0.426339974 0.437870351 0.486074146 0.532882393 0.548820026 0.578081871 0.593468915 0.606071141 0.647893357 0.736649087 0.748114554 0.751872657 0.757577303 0.770789830 0.774202425 0.778841460 0.784500268 0.787951291 0.795996461 0.806436014 0.813289311 0.815461325 0.819140100 0.847458369 0.859644891 0.862920854 0.865465241 0.880532981 0.885460516 0.900008006 0.906205653 0.922417512 0.927369933 0.941369923 0.972080488 1.456756927 1.561623558</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.41697384" y3="-5.47918595" z3="8.84389955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.38353186" y3="-5.7893274" z3="9.08359521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.84183308" y3="-6.23466957" z3="8.15923773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.00088393" y3="-5.51325633" z3="9.78346483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.43754737" y3="-4.08570459" z3="8.22306203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.47208574" y3="-3.79635893" z3="7.96121054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.84782883" y3="-4.07539998" z3="7.29112241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.85066848" y3="-3.0192336" z3="9.14579099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.80458799" y3="-3.28299114" z3="9.38373585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43022154" y3="-2.97670141" z3="10.08822477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.89375981" y3="-1.41148255" z3="7.67139078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.20711183" y3="0.31897451" z3="5.98379775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.73038334" y3="-0.26796324" z3="5.98137835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09708913" y3="1.37857571" z3="6.10512718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.89006012" y3="0.15284559" z3="4.61436585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.22319401" y3="0.54482075" z3="3.81750317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.8064693" y3="0.77749669" z3="4.5853612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.2679337" y3="-1.29056396" z3="4.2860268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95054582" y3="-1.66280669" z3="5.07197371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36566646" y3="-1.9275655" z3="4.35386993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.92285383" y3="-1.46658557" z3="2.91617503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.23619059" y3="-1.10326742" z3="2.12662636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.82115417" y3="-0.82194687" z3="2.85601885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.31728876" y3="-2.91170595" z3="2.61701281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.0271431" y3="-3.28992655" z3="3.37452306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.79332181" y3="-3.0132503" z3="1.62425961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.43325004" y3="-3.57430995" z3="2.63835514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.00614479" y3="-2.23596082" z3="7.48288774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.02307491" y3="-0.11150033" z3="7.16427021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.97229038" y3="0.40311335" z3="7.35425598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.91643255" y3="-1.73953099" z3="8.58645133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.24289987" y3="1.53623354" z3="12.35599826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.80229882" y3="1.77744955" z3="13.34121079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.80129441" y3="0.58798828" z3="12.45691773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.97683442" y3="2.32530188" z3="12.11197391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.17915433" y3="1.42677824" z3="11.26521938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.3732251" y3="2.38008196" z3="11.18135967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.56505169" y3="0.66105436" z3="11.55605735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.76102578" y3="1.07026683" z3="9.89257845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.46300077" y3="1.86164871" z3="9.57545172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.31383715" y3="0.11812042" z3="9.9451644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.34118705" y3="0.98146495" z3="8.84521297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.82064791" y3="1.98813594" z3="8.33776392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.91215864" y3="0.02023162" z3="8.85248953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.417,-5.4792,8.8439;-1.3835,-5.7893,9.0836;-2.8418,-6.2347,8.1592;-3.0009,-5.5133,9.7835;-2.4375,-4.0857,8.2231;-3.4721,-3.7964,7.9612;-1.8478,-4.0754,7.2911;-1.8507,-3.0192,9.1458;-.8046,-3.283,9.3837;-2.4302,-2.9767,10.0882;-.8938,-1.4115,7.6714;-.2071,.319,5.9838;.7304,-.268,5.9814;.0971,1.3786,6.1051;-.8901,.1528,4.6144;-.2232,.5448,3.8175;-1.8065,.7775,4.5854;-1.2679,-1.2906,4.286;-1.9505,-1.6628,5.072;-.3657,-1.9276,4.3539;-1.9229,-1.4666,2.9162;-1.2362,-1.1033,2.1266;-2.8212,-.8219,2.856;-2.3173,-2.9117,2.617;-3.0271,-3.2899,3.3745;-2.7933,-3.0133,1.6243;-1.4333,-3.5743,2.6384;.0061,-2.236,7.4829;-1.0231,-.1115,7.1643;-1.9723,.4031,7.3543;-1.9164,-1.7395,8.5865;-1.2429,1.5362,12.356;-.8023,1.7774,13.3412;-1.8013,.588,12.4569;-1.9768,2.3253,12.112;-.1792,1.4268,11.2652;.3732,2.3801,11.1814;.5651,.6611,11.5561;-.761,1.0703,9.8926;-1.463,1.8616,9.5755;-1.3138,.1181,9.9452;.3412,.9815,8.8452;.8206,1.9881,8.3378;.9122,.0202,8.8525;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603414748476</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">0.001221070734 0.000208142907 0.035952703721 0.008695896446</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">-0.000857408 -0.000043300 0.000101264 0.000129655 0.000281730 0.000337364 0.000550741 0.000752052 0.001201207 0.001489669 0.001659212 0.001932304 0.002513498 0.002976758 0.003246591 0.003493508 0.004285980 0.005690247 0.006518818 0.007959844 0.010046752 0.013368785 0.014093014 0.015852483 0.020517452 0.021696768 0.024503260 0.025948057 0.026546994 0.027430594 0.029776966 0.031616800 0.033667481 0.036535285 0.038751443 0.040995709 0.041177004 0.045632977 0.047735696 0.050559183 0.050824806 0.051093461 0.053185096 0.062457754 0.062801603 0.064110242 0.067407574 0.070280641 0.072903385 0.073286684 0.074567686 0.077065773 0.078203537 0.079698138 0.080879239 0.081821560 0.086109388 0.094085691 0.103699216 0.107141696 0.108645747 0.112026351 0.113000683 0.113629546 0.120399544 0.129577090 0.134449281 0.137195597 0.138211262 0.144195507 0.147599972 0.155505391 0.158189743 0.162650131 0.167834785 0.169829311 0.185932708 0.191731263 0.195921089 0.205862876 0.210468658 0.214784743 0.230776646 0.249945815 0.255547669 0.276037294 0.303573948 0.329280284 0.372502828 0.426341800 0.437870501 0.486077048 0.532882884 0.548820902 0.578082019 0.593469016 0.606074382 0.647893726 0.736662501 0.748116474 0.751875479 0.757578385 0.770789824 0.774202434 0.778849834 0.784500359 0.787954325 0.795996973 0.806437469 0.813327004 0.815479600 0.819140039 0.847459717 0.859652490 0.862921007 0.865465449 0.880646065 0.885460674 0.900008275 0.906209533 0.922419507 0.927375914 0.941371064 0.972099414 1.456764096 1.561633588</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.41413566" y3="-5.47795405" z3="8.87151021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.37988708" y3="-5.78561811" z3="9.11093513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.84094986" y3="-6.24029938" z3="8.19519044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.99479092" y3="-5.50335074" z3="9.81316407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.437563" y3="-4.0897434" z3="8.2380196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.47294617" y3="-3.80331851" z3="7.97630719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.85063915" y3="-4.08747883" z3="7.3044602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.84928477" y3="-3.01435222" z3="9.14981364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.80202833" y3="-3.27438494" z3="9.3864088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.42550932" y3="-2.96501621" z3="10.09377008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.89565297" y3="-1.412639" z3="7.66636746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.20423616" y3="0.31805265" z3="5.9814131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.73174671" y3="-0.27115486" z3="5.9786929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.10277977" y3="1.37648881" z3="6.10449919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.88750465" y3="0.15540951" z3="4.61225547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.21990228" y3="0.54652721" z3="3.81569497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.80216017" y3="0.78230431" z3="4.58435027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26913801" y3="-1.2863633" z3="4.28227616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95697475" y3="-1.65659326" z3="5.06458536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36965901" y3="-1.92660092" z3="4.35457391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.91733126" y3="-1.45856488" z3="2.90887266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.22448333" y3="-1.09674874" z3="2.12380303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.81291144" y3="-0.81026932" z3="2.84437885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.31561649" y3="-2.90195213" z3="2.60547143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.03275134" y3="-3.27835641" z3="3.35735747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.78488016" y3="-3.00021648" z3="1.60916146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.43415592" y3="-3.56815561" z3="2.63246017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.00326221" y3="-2.23833198" z3="7.47842531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.02222202" y3="-0.11212643" z3="7.16046926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.9709563" y3="0.40433662" z3="7.34965642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.91929119" y3="-1.73909544" z3="8.5803193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.24157536" y3="1.52081833" z3="12.35445205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.79596948" y3="1.75850751" z3="13.33763043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.79816012" y3="0.57159713" z3="12.45407926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.97813651" y3="2.31025299" z3="12.11754446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.1821987" y3="1.41764833" z3="11.25927035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.37159899" y3="2.37184925" z3="11.17947641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.56319989" y3="0.64826393" z3="11.54233013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.76993723" y3="1.06976218" z3="9.88605294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.46956722" y3="1.86635197" z3="9.57248436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.32729057" y3="0.11873479" z3="9.93551819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.33250064" y3="0.98191376" z3="8.83901675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.81122194" y3="1.98887098" z3="8.33084089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.90572499" y3="0.02038219" z3="8.8490131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4141,-5.478,8.8715;-1.3799,-5.7856,9.1109;-2.8409,-6.2403,8.1952;-2.9948,-5.5034,9.8132;-2.4376,-4.0897,8.238;-3.4729,-3.8033,7.9763;-1.8506,-4.0875,7.3045;-1.8493,-3.0144,9.1498;-.802,-3.2744,9.3864;-2.4255,-2.965,10.0938;-.8957,-1.4126,7.6664;-.2042,.3181,5.9814;.7317,-.2712,5.9787;.1028,1.3765,6.1045;-.8875,.1554,4.6123;-.2199,.5465,3.8157;-1.8022,.7823,4.5844;-1.2691,-1.2864,4.2823;-1.957,-1.6566,5.0646;-.3697,-1.9266,4.3546;-1.9173,-1.4586,2.9089;-1.2245,-1.0967,2.1238;-2.8129,-.8103,2.8444;-2.3156,-2.902,2.6055;-3.0328,-3.2784,3.3574;-2.7849,-3.0002,1.6092;-1.4342,-3.5682,2.6325;.0033,-2.2383,7.4784;-1.0222,-.1121,7.1605;-1.971,.4043,7.3497;-1.9193,-1.7391,8.5803;-1.2416,1.5208,12.3545;-.796,1.7585,13.3376;-1.7982,.5716,12.4541;-1.9781,2.3103,12.1175;-.1822,1.4176,11.2593;.3716,2.3718,11.1795;.5632,.6483,11.5423;-.7699,1.0698,9.8861;-1.4696,1.8664,9.5725;-1.3273,.1187,9.9355;.3325,.9819,8.839;.8112,1.9889,8.3308;.9057,.0204,8.849;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603422084278</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">0.000975196057 0.000239915414 0.036288241506 0.008707328024</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">-0.000787907 -0.000154902 0.000071046 0.000146279 0.000278397 0.000342879 0.000556838 0.000766317 0.001203610 0.001568074 0.001669750 0.001941401 0.002517204 0.002979640 0.003249243 0.003496416 0.004286084 0.005689794 0.006517840 0.007956092 0.010049952 0.013369084 0.014093394 0.015854075 0.020517297 0.021690276 0.024510033 0.025950260 0.026547898 0.027431518 0.029778495 0.031619705 0.033666987 0.036554269 0.038756059 0.040997258 0.041176455 0.045636736 0.047736099 0.050559710 0.050825158 0.051094171 0.053188109 0.062461472 0.062801674 0.064118609 0.067408097 0.070280804 0.072906283 0.073286725 0.074569064 0.077066503 0.078215675 0.079701633 0.080886517 0.081821676 0.086111373 0.094085758 0.103699868 0.107141690 0.108645955 0.112026635 0.113001864 0.113629530 0.120400691 0.129577143 0.134450122 0.137195592 0.138213959 0.144201344 0.147600283 0.155504947 0.158190062 0.162658922 0.167834254 0.169832037 0.185933947 0.191750297 0.195928067 0.205889800 0.210514919 0.214823223 0.230782956 0.250108849 0.255547209 0.276044449 0.303578556 0.329284493 0.372533748 0.426342596 0.437870694 0.486078775 0.532918158 0.548823140 0.578082497 0.593469244 0.606088426 0.647896231 0.736675969 0.748118871 0.751877483 0.757578445 0.770791476 0.774205129 0.778885142 0.784506509 0.787964552 0.795996991 0.806439917 0.813345461 0.815505086 0.819141192 0.847460759 0.859656937 0.862921514 0.865465887 0.880728630 0.885460374 0.900012310 0.906210081 0.922429707 0.927384159 0.941372425 0.972145824 1.456778773 1.561639869</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.41581095" y3="-5.477134" z3="8.8989881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.38073551" y3="-5.7829839" z3="9.13738711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.84558273" y3="-6.24549241" z3="8.23147868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.99287193" y3="-5.49348912" z3="9.84320294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.44098018" y3="-4.09471592" z3="8.25289974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.47730206" y3="-3.81060069" z3="7.99218489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.85723135" y3="-4.10082227" z3="7.31722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.84949117" y3="-3.01191195" z3="9.15366806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.80112898" y3="-3.26970788" z3="9.38777982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.4219318" y3="-2.95614724" z3="10.09976383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.89724038" y3="-1.41616556" z3="7.661896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.20327905" y3="0.31633736" z3="5.97771637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.73133731" y3="-0.27515038" z3="5.9741145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.1057417" y3="1.3738576" z3="6.10500473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.88445979" y3="0.16014341" z3="4.60670191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.21405956" y3="0.55181641" z3="3.81256139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.7975557" y3="0.78967178" z3="4.57864694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26884466" y3="-1.28012392" z3="4.27287048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95911622" y3="-1.6498348" z3="5.05344581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37076719" y3="-1.9225437" z3="4.34608135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.9147056" y3="-1.44928153" z3="2.89816954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.2202049" y3="-1.08678141" z3="2.11486432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.80974235" y3="-0.80006477" z3="2.83318842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.31327332" y3="-2.8923031" z3="2.59262135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.03179633" y3="-3.26902794" z3="3.34300937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.78080254" y3="-2.9895499" z3="1.59551872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.43212336" y3="-3.55901975" z3="2.62076263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.00133781" y3="-2.24245726" z3="7.47557607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.02326233" y3="-0.11578523" z3="7.15479428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.97146321" y3="0.40098232" z3="7.34398312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.92217027" y3="-1.74096421" z3="8.57521489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.24305297" y3="1.51043801" z3="12.35334114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.79960098" y3="1.75610365" z3="13.33519593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.78912576" y3="0.55551076" z3="12.45708296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.98853954" y3="2.28969941" z3="12.1142432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.18365464" y3="1.41580745" z3="11.25716648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.35994385" y3="2.3739291" z3="11.17372278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.56923554" y3="0.65625222" z3="11.54079532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.76847889" y3="1.06012666" z3="9.88672682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.47705805" y3="1.84699657" z3="9.57489755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.3142356" y3="0.10457481" z3="9.9384604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.33187309" y3="0.98151108" z3="8.83646759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.80326312" y3="1.99295338" z3="8.33029732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.91058569" y3="0.02473416" z3="8.84266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4158,-5.4771,8.899;-1.3807,-5.783,9.1374;-2.8456,-6.2455,8.2315;-2.9929,-5.4935,9.8432;-2.441,-4.0947,8.2529;-3.4773,-3.8106,7.9922;-1.8572,-4.1008,7.3172;-1.8495,-3.0119,9.1537;-.8011,-3.2697,9.3878;-2.4219,-2.9561,10.0998;-.8972,-1.4162,7.6619;-.2033,.3163,5.9777;.7313,-.2752,5.9741;.1057,1.3739,6.105;-.8845,.1601,4.6067;-.2141,.5518,3.8126;-1.7976,.7897,4.5786;-1.2688,-1.2801,4.2729;-1.9591,-1.6498,5.0534;-.3708,-1.9225,4.3461;-1.9147,-1.4493,2.8982;-1.2202,-1.0868,2.1149;-2.8097,-.8001,2.8332;-2.3133,-2.8923,2.5926;-3.0318,-3.269,3.343;-2.7808,-2.9895,1.5955;-1.4321,-3.559,2.6208;.0013,-2.2425,7.4756;-1.0233,-.1158,7.1548;-1.9715,.401,7.344;-1.9222,-1.741,8.5752;-1.2431,1.5104,12.3533;-.7996,1.7561,13.3352;-1.7891,.5555,12.4571;-1.9885,2.2897,12.1142;-.1837,1.4158,11.2572;.3599,2.3739,11.1737;.5692,.6563,11.5408;-.7685,1.0601,9.8867;-1.4771,1.847,9.5749;-1.3142,.1046,9.9385;.3319,.9815,8.8365;.8033,1.993,8.3303;.9106,.0247,8.8427;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603420720642</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">0.001926379065 0.000321698236 0.026276068784 0.008709520336</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">-0.000723694 -0.000212604 0.000059727 0.000201958 0.000308709 0.000355543 0.000556010 0.000767575 0.001203526 0.001621929 0.001754424 0.001982843 0.002521274 0.002979762 0.003252799 0.003503549 0.004286012 0.005689743 0.006529131 0.007956157 0.010050609 0.013370771 0.014093542 0.015855606 0.020518948 0.021696522 0.024512956 0.025951910 0.026549772 0.027431926 0.029779419 0.031621450 0.033667041 0.036565997 0.038758083 0.040998003 0.041176449 0.045638435 0.047735711 0.050559798 0.050825410 0.051094228 0.053190046 0.062461716 0.062801597 0.064192601 0.067407950 0.070280863 0.072906631 0.073295582 0.074568933 0.077067457 0.078215804 0.079702776 0.080914584 0.081826761 0.086112987 0.094085709 0.103700374 0.107145604 0.108646300 0.112027177 0.113001714 0.113629475 0.120400564 0.129577134 0.134450727 0.137195816 0.138214019 0.144201581 0.147600446 0.155504664 0.158190948 0.162673316 0.167834686 0.169836618 0.185935036 0.191757016 0.195927808 0.205991040 0.210534824 0.214836853 0.230785798 0.250594677 0.255554121 0.276048136 0.303578959 0.329284250 0.372548997 0.426342796 0.437870945 0.486079373 0.532925002 0.548823326 0.578082625 0.593469429 0.606120810 0.647897468 0.736702190 0.748118860 0.751877504 0.757579691 0.770792557 0.774206315 0.778893702 0.784507595 0.787964412 0.795997395 0.806440537 0.813461803 0.815683117 0.819142697 0.847461167 0.859659558 0.862923390 0.865465815 0.880846769 0.885471261 0.900021146 0.906214237 0.922429726 0.927400116 0.941372016 0.972150066 1.456804906 1.561640364</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.41347572" y3="-5.47137416" z3="8.91483186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.37975576" y3="-5.77331754" z3="9.16366318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.83540614" y3="-6.24488845" z3="8.24869549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.99814492" y3="-5.48347913" z3="9.85397533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.43748103" y3="-4.09298053" z3="8.26057169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.47251207" y3="-3.81265396" z3="7.99107197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.84719484" y3="-4.10316853" z3="7.32939861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.85503067" y3="-3.00333761" z3="9.15875517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.80648476" y3="-3.25577593" z3="9.3980585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43149411" y3="-2.94654102" z3="10.10210176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.90593236" y3="-1.41096626" z3="7.66057101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.21071379" y3="0.31601479" z3="5.97192018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.72411356" y3="-0.27543451" z3="5.97489111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09757432" y3="1.37387436" z3="6.09889058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.88278207" y3="0.15876511" z3="4.59613075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.2067938" y3="0.54785589" z3="3.80557165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.79465171" y3="0.78972138" z3="4.56136247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.267746" y3="-1.2811453" z3="4.26320491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.96101075" y3="-1.6479375" z3="5.04225253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37109141" y3="-1.92479316" z3="4.34069424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.90890337" y3="-1.45132423" z3="2.88635172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.210038" y3="-1.09478455" z3="2.1046008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.80012909" y3="-0.7981621" z3="2.81599597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.31349522" y3="-2.8923945" z3="2.58344259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.03645856" y3="-3.26280213" z3="3.33223736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.7776098" y3="-2.99013065" z3="1.58471785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.4363535" y3="-3.56335722" z3="2.61694688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.0023101" y3="-2.23513607" z3="7.48313268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.03932245" y3="-0.11747941" z3="7.14225146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.98513334" y3="0.40254204" z3="7.33327774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.93156754" y3="-1.73522136" z3="8.57535176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.23813735" y3="1.49046847" z3="12.36244744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.79358136" y3="1.73340998" z3="13.34575981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.77672413" y3="0.5300364" z3="12.46088784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.98983052" y3="2.26743723" z3="12.12977825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.18040868" y3="1.40979864" z3="11.26353183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.35991004" y3="2.37241307" z3="11.18985479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.57600738" y3="0.64863727" z3="11.53911767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.76653951" y3="1.06469269" z3="9.88837392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.47376993" y3="1.85678824" z3="9.58037896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.31501903" y3="0.10803547" z3="9.93048697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.33585317" y3="0.99263563" z3="8.84134866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.80336302" y3="2.00347238" z3="8.33406301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.90785013" y3="0.03137407" z3="8.83142391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4135,-5.4714,8.9148;-1.3798,-5.7733,9.1637;-2.8354,-6.2449,8.2487;-2.9981,-5.4835,9.854;-2.4375,-4.093,8.2606;-3.4725,-3.8127,7.9911;-1.8472,-4.1032,7.3294;-1.855,-3.0033,9.1588;-.8065,-3.2558,9.3981;-2.4315,-2.9465,10.1021;-.9059,-1.411,7.6606;-.2107,.316,5.9719;.7241,-.2754,5.9749;.0976,1.3739,6.0989;-.8828,.1588,4.5961;-.2068,.5479,3.8056;-1.7947,.7897,4.5614;-1.2677,-1.2811,4.2632;-1.961,-1.6479,5.0423;-.3711,-1.9248,4.3407;-1.9089,-1.4513,2.8864;-1.21,-1.0948,2.1046;-2.8001,-.7982,2.816;-2.3135,-2.8924,2.5834;-3.0365,-3.2628,3.3322;-2.7776,-2.9901,1.5847;-1.4364,-3.5634,2.6169;-.0023,-2.2351,7.4831;-1.0393,-.1175,7.1423;-1.9851,.4025,7.3333;-1.9316,-1.7352,8.5754;-1.2381,1.4905,12.3624;-.7936,1.7334,13.3458;-1.7767,.53,12.4609;-1.9898,2.2674,12.1298;-.1804,1.4098,11.2635;.3599,2.3724,11.1899;.576,.6486,11.5391;-.7665,1.0647,9.8884;-1.4738,1.8568,9.5804;-1.315,.108,9.9305;.3359,.9926,8.8413;.8034,2.0035,8.3341;.9079,.0314,8.8314;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603416744288</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">0.001412288107 0.000237491854 0.023272502279 0.008706858763</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">-0.000752637 -0.000230567 0.000134904 0.000217217 0.000300013 0.000359840 0.000566147 0.000769926 0.001208928 0.001630477 0.001784169 0.002052070 0.002529265 0.002994424 0.003286622 0.003502319 0.004285506 0.005691882 0.006519437 0.007956099 0.010051131 0.013386587 0.014093131 0.015857806 0.020518816 0.021699404 0.024514887 0.025953953 0.026549407 0.027431918 0.029779437 0.031621504 0.033667387 0.036571664 0.038759608 0.040997924 0.041177101 0.045646129 0.047735850 0.050565331 0.050835095 0.051094227 0.053190936 0.062462640 0.062802019 0.064251178 0.067408603 0.070281462 0.072907740 0.073309665 0.074569953 0.077073441 0.078215639 0.079703538 0.080944583 0.081831669 0.086116760 0.094086095 0.103700516 0.107159858 0.108646743 0.112027080 0.113002902 0.113629644 0.120400818 0.129577161 0.134451464 0.137195870 0.138214434 0.144202444 0.147601397 0.155506397 0.158198528 0.162683605 0.167833441 0.169844835 0.185934784 0.191758743 0.195930501 0.206080309 0.210535893 0.214856372 0.230798477 0.251050303 0.255560215 0.276077488 0.303581622 0.329292759 0.372565082 0.426345097 0.437872562 0.486079300 0.532932485 0.548824444 0.578082702 0.593469407 0.606149791 0.647903440 0.736706789 0.748118897 0.751881405 0.757585333 0.770793223 0.774219726 0.778894530 0.784507842 0.787964576 0.796001995 0.806441219 0.813522735 0.815801846 0.819143666 0.847484902 0.859659475 0.862936095 0.865465771 0.881006365 0.885471181 0.900036369 0.906214162 0.922429570 0.927399651 0.941387179 0.972152802 1.456819575 1.561649946</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.41222959" y3="-5.4619308" z3="8.92197667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.37688966" y3="-5.75649345" z3="9.17400248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.8281818" y3="-6.23973834" z3="8.25679782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.99910103" y3="-5.47524715" z3="9.86004696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.44251437" y3="-4.08552935" z3="8.26380041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.47868148" y3="-3.81175327" z3="7.99103101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.84969669" y3="-4.09458459" z3="7.33408591">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-1.86779435" y3="-2.99067231" z3="9.16062464">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-0.81956113" y3="-3.2386611" z3="9.40605454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44892122" y3="-2.9316336" z3="10.10120825">
                           <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="C" id="a12" x3="-0.21946491" y3="0.32313931" z3="5.97045942">
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                        </atom>
                        <atom elementType="H" id="a13" x3="0.71682137" y3="-0.26569554" z3="5.97484445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.89099863" y3="0.16005471" z3="4.595372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.21698841" y3="0.55233258" z3="3.80474644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.80637567" y3="0.78577883" z3="4.55973484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26744479" y3="-1.28255591" z3="4.26226875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.96099084" y3="-1.65358551" z3="5.03920926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36723544" y3="-1.92122573" z3="4.3420671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.90384046" y3="-1.45647777" z3="2.88353129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.20522972" y3="-1.09299827" z3="2.10427228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.80053874" y3="-0.81028382" z3="2.81158185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.29602549" y3="-2.9011442" z3="2.57676834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.01860545" y3="-3.27919156" z3="3.32262469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.75664161" y3="-3.00092576" z3="1.57656709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.413081" y3="-3.56519244" z3="2.61124811">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.04597875" y3="-0.10763074" z3="7.14316281">
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                        </atom>
                        <atom elementType="H" id="a30" x3="-1.99172311" y3="0.41373894" z3="7.3332024">
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                        </atom>
                        <atom elementType="O" id="a31" x3="-1.945375" y3="-1.72513215" z3="8.57172872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.22458367" y3="1.47605731" z3="12.36623279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.77556992" y3="1.71583707" z3="13.34728502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.76350692" y3="0.51661539" z3="12.46462885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.97695674" y3="2.25289463" z3="12.13932004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.17232469" y3="1.39818385" z3="11.26220996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.3693224" y3="2.35852858" z3="11.18852481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.58394183" y3="0.63548668" z3="11.53100977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.76639845" y3="1.05987424" z3="9.89028354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.47374476" y3="1.85311228" z3="9.58983975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.31587481" y3="0.10572916" z3="9.93418233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.32902181" y3="0.98901752" z3="8.83519076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.79723656" y3="2.001778" z3="8.33118789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.90179214" y3="0.02830658" z3="8.82357009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4122,-5.4619,8.922;-1.3769,-5.7565,9.174;-2.8282,-6.2397,8.2568;-2.9991,-5.4752,9.86;-2.4425,-4.0855,8.2638;-3.4787,-3.8118,7.991;-1.8497,-4.0946,7.3341;-1.8678,-2.9907,9.1606;-.8196,-3.2387,9.4061;-2.4489,-2.9316,10.1012;-.9179,-1.4027,7.6592;-.2195,.3231,5.9705;.7168,-.2657,5.9748;.0862,1.382,6.0946;-.891,.1601,4.5954;-.217,.5523,3.8047;-1.8064,.7858,4.5597;-1.2674,-1.2826,4.2623;-1.961,-1.6536,5.0392;-.3672,-1.9212,4.3421;-1.9038,-1.4565,2.8835;-1.2052,-1.093,2.1043;-2.8005,-.8103,2.8116;-2.296,-2.9011,2.5768;-3.0186,-3.2792,3.3226;-2.7566,-3.0009,1.5766;-1.4131,-3.5652,2.6112;-.0157,-2.2281,7.4821;-1.046,-.1076,7.1432;-1.9917,.4137,7.3332;-1.9454,-1.7251,8.5717;-1.2246,1.4761,12.3662;-.7756,1.7158,13.3473;-1.7635,.5166,12.4646;-1.977,2.2529,12.1393;-.1723,1.3982,11.2622;.3693,2.3585,11.1885;.5839,.6355,11.531;-.7664,1.0599,9.8903;-1.4737,1.8531,9.5898;-1.3159,.1057,9.9342;.329,.989,8.8352;.7972,2.0018,8.3312;.9018,.0283,8.8236;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603422023328</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">0.000865939151 0.000195520944 0.028950870605 0.008722383389</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">-0.000765211 -0.000030966 0.000097018 0.000226204 0.000304282 0.000374792 0.000564390 0.000767743 0.001216892 0.001629579 0.001783168 0.002107091 0.002538192 0.003024280 0.003337534 0.003514536 0.004288851 0.005690136 0.006518448 0.007956310 0.010052506 0.013416252 0.014095368 0.015861338 0.020518446 0.021699000 0.024517338 0.025955647 0.026549344 0.027431917 0.029779471 0.031621531 0.033668380 0.036573148 0.038761209 0.040998591 0.041178285 0.045652414 0.047736416 0.050566036 0.050844881 0.051094050 0.053191581 0.062463703 0.062801226 0.064283473 0.067408558 0.070281950 0.072907751 0.073314635 0.074569094 0.077076776 0.078215805 0.079703422 0.080972212 0.081837326 0.086117857 0.094086918 0.103700537 0.107177422 0.108647098 0.112027106 0.113003453 0.113629598 0.120401066 0.129577410 0.134451589 0.137195834 0.138217205 0.144202393 0.147601682 0.155506736 0.158198824 0.162682973 0.167841554 0.169845814 0.185934984 0.191758668 0.195932398 0.206135466 0.210536437 0.214857762 0.230802414 0.251257472 0.255569740 0.276112859 0.303581550 0.329299706 0.372622222 0.426346347 0.437872620 0.486079782 0.532933129 0.548824765 0.578082810 0.593469566 0.606238332 0.647909143 0.736712268 0.748120433 0.751881433 0.757587374 0.770793386 0.774223778 0.778906285 0.784513165 0.787967094 0.796002033 0.806441145 0.813579270 0.815886899 0.819143749 0.847501629 0.859659444 0.862945909 0.865477957 0.881083612 0.885473440 0.900039131 0.906215139 0.922429397 0.927427173 0.941386850 0.972219304 1.456828718 1.561650112</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.41931943" y3="-5.45746508" z3="8.92478861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.38284262" y3="-5.752879" z3="9.16920151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.84090616" y3="-6.23512281" z3="8.26315397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.99953064" y3="-5.4697491" z3="9.86734859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.45263132" y3="-4.08164706" z3="8.2658209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.49016841" y3="-3.80783259" z3="7.99953472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.86568519" y3="-4.0916033" z3="7.33204604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.87192669" y3="-2.98656811" z3="9.15837849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.82256548" y3="-3.23481547" z3="9.39845376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44824509" y3="-2.92660956" z3="10.1020669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.9243846" y3="-1.39749024" z3="7.65625954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.2272338" y3="0.33144744" z3="5.96980346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.71192171" y3="-0.25312631" z3="5.97519219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.0738475" y3="1.39170711" z3="6.09306681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.89831131" y3="0.16294762" z3="4.59527901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.22796142" y3="0.56024744" z3="3.80397858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.81872158" y3="0.7815211" z3="4.56043517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26343075" y3="-1.28283844" z3="4.26305883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95358052" y3="-1.65935269" z3="5.04036549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35807293" y3="-1.91429962" z3="4.34266326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.89931122" y3="-1.46224643" z3="2.88504151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.20593588" y3="-1.08988203" z3="2.10544502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.80331331" y3="-0.82604896" z3="2.8150422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.27507798" y3="-2.91101882" z3="2.57748882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.99039365" y3="-3.29901937" z3="3.32507237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.73762218" y3="-3.01459573" z3="1.57877489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.38413013" y3="-3.56456234" z3="2.60813015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.02274624" y3="-2.22248764" z3="7.47649632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.05217021" y3="-0.10028171" z3="7.14341615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.99856049" y3="0.41930288" z3="7.33315668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.95137672" y3="-1.72163743" z3="8.56848095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.21119162" y3="1.46527377" z3="12.3716706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.75312228" y3="1.69240828" z3="13.35316724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.75598609" y3="0.50775598" z3="12.46414634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.9598173" y3="2.25110788" z3="12.15736453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.1669524" y3="1.38969172" z3="11.25963865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.37979271" y3="2.34869396" z3="11.19089264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.58706584" y3="0.6199982" z3="11.51772332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.77066796" y3="1.06422095" z3="9.88761573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.47321624" y3="1.86593253" z3="9.59429243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.32803988" y3="0.11282155" z3="9.92726334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.32076499" y3="0.99162066" z3="8.82855339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.78948874" y3="2.00444681" z3="8.32417093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.8939065" y3="0.03142124" z3="8.81843282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4193,-5.4575,8.9248;-1.3828,-5.7529,9.1692;-2.8409,-6.2351,8.2632;-2.9995,-5.4697,9.8673;-2.4526,-4.0816,8.2658;-3.4902,-3.8078,7.9995;-1.8657,-4.0916,7.332;-1.8719,-2.9866,9.1584;-.8226,-3.2348,9.3985;-2.4482,-2.9266,10.1021;-.9244,-1.3975,7.6563;-.2272,.3314,5.9698;.7119,-.2531,5.9752;.0738,1.3917,6.0931;-.8983,.1629,4.5953;-.228,.5602,3.804;-1.8187,.7815,4.5604;-1.2634,-1.2828,4.2631;-1.9536,-1.6594,5.0404;-.3581,-1.9143,4.3427;-1.8993,-1.4622,2.885;-1.2059,-1.0899,2.1054;-2.8033,-.826,2.815;-2.2751,-2.911,2.5775;-2.9904,-3.299,3.3251;-2.7376,-3.0146,1.5788;-1.3841,-3.5646,2.6081;-.0227,-2.2225,7.4765;-1.0522,-.1003,7.1434;-1.9986,.4193,7.3332;-1.9514,-1.7216,8.5685;-1.2112,1.4653,12.3717;-.7531,1.6924,13.3532;-1.756,.5078,12.4641;-1.9598,2.2511,12.1574;-.167,1.3897,11.2596;.3798,2.3487,11.1909;.5871,.62,11.5177;-.7707,1.0642,9.8876;-1.4732,1.8659,9.5943;-1.328,.1128,9.9273;.3208,.9916,8.8286;.7895,2.0044,8.3242;.8939,.0314,8.8184;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603421413262</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">0.001113964964 0.000241434723 0.030060986486 0.008677459766</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">-0.000890379 0.000057294 0.000092479 0.000229687 0.000304285 0.000375039 0.000582695 0.000767094 0.001216223 0.001631826 0.001806855 0.002180424 0.002552263 0.003036689 0.003395061 0.003519504 0.004287191 0.005689902 0.006541677 0.007956253 0.010054393 0.013411860 0.014094285 0.015860966 0.020518953 0.021702234 0.024517677 0.025955317 0.026549480 0.027431946 0.029779490 0.031621642 0.033668158 0.036573294 0.038761002 0.041001461 0.041178219 0.045651799 0.047736140 0.050570392 0.050844127 0.051093924 0.053192242 0.062464042 0.062808597 0.064312137 0.067409344 0.070282938 0.072908963 0.073319260 0.074575581 0.077076314 0.078215995 0.079705820 0.080996316 0.081838952 0.086119310 0.094086913 0.103700404 0.107191667 0.108646839 0.112026998 0.113003480 0.113629620 0.120404998 0.129578806 0.134452981 0.137197089 0.138217990 0.144217076 0.147602263 0.155513772 0.158202028 0.162687385 0.167841115 0.169846155 0.185936316 0.191758753 0.195932363 0.206173712 0.210536449 0.214889391 0.230797737 0.251439910 0.255577660 0.276110512 0.303584225 0.329304324 0.372676652 0.426347080 0.437874052 0.486079835 0.532934129 0.548824685 0.578082847 0.593469838 0.606317339 0.647909366 0.736716360 0.748122167 0.751883279 0.757589475 0.770794614 0.774227938 0.778921296 0.784517788 0.787968082 0.796004237 0.806441065 0.813659272 0.815960067 0.819146161 0.847501785 0.859672071 0.862946240 0.865491362 0.881116405 0.885479363 0.900041484 0.906215389 0.922431984 0.927427997 0.941404404 0.972233767 1.456844376 1.561653619</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.42488092" y3="-5.46056113" z3="8.90002074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.38955988" y3="-5.76170343" z3="9.14276304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.84899331" y3="-6.23217259" z3="8.23309298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.00525891" y3="-5.47667372" z3="9.84198351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.45336421" y3="-4.08023804" z3="8.25048888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.48984997" y3="-3.80037261" z3="7.9863709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.86687569" y3="-4.0865382" z3="7.316704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.86849344" y3="-2.9933874" z3="9.15005373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.81989253" y3="-3.24675746" z3="9.3877526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44380043" y3="-2.93704556" z3="10.09420352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.91812372" y3="-1.39789323" z3="7.6576131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.22336279" y3="0.33525094" z3="5.97516913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.71716965" y3="-0.24709563" z3="5.97687839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.0755223" y3="1.39625416" z3="6.09622947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.90102477" y3="0.16280433" z3="4.60442384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.23514965" y3="0.5597955" z3="3.80930562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.82262293" y3="0.77965738" z3="4.57248996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26481906" y3="-1.28411759" z3="4.27593941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95409692" y3="-1.65981853" z3="5.05429385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35873958" y3="-1.91425308" z3="4.35660129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.90128606" y3="-1.46793292" z3="2.89842561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.20868472" y3="-1.09721366" z3="2.11756882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.80595801" y3="-0.83308393" z3="2.82675034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.27542101" y3="-2.91762004" z3="2.59488748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.99032871" y3="-3.30401945" z3="3.34349246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.73773696" y3="-3.02477112" z3="1.59611834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.38378404" y3="-3.56990208" z3="2.62768101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.01960726" y3="-2.22391609" z3="7.4704723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.04105243" y3="-0.09545765" z3="7.15434873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.98922684" y3="0.42187148" z3="7.34373426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.94420521" y3="-1.72425197" z3="8.5683285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.21029502" y3="1.47900938" z3="12.36816319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.7525186" y3="1.71124905" z3="13.34695133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.75722953" y3="0.52406029" z3="12.46692257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.95703138" y3="2.26355437" z3="12.14942968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.16671246" y3="1.39561316" z3="11.25608286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.38061527" y3="2.35296732" z3="11.17967924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.58659427" y3="0.62747434" z3="11.5182405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.77185124" y3="1.06185908" z3="9.88781887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.47806118" y3="1.85875961" z3="9.59348073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.3250967" y3="0.10950548" z3="9.93476906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.31622984" y3="0.98930768" z3="8.82416227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.7830038" y3="2.0044022" z3="8.32031211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.89749913" y3="0.03278868" z3="8.82217463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4249,-5.4606,8.9;-1.3896,-5.7617,9.1428;-2.849,-6.2322,8.2331;-3.0053,-5.4767,9.842;-2.4534,-4.0802,8.2505;-3.4898,-3.8004,7.9864;-1.8669,-4.0865,7.3167;-1.8685,-2.9934,9.1501;-.8199,-3.2468,9.3878;-2.4438,-2.937,10.0942;-.9181,-1.3979,7.6576;-.2234,.3353,5.9752;.7172,-.2471,5.9769;.0755,1.3963,6.0962;-.901,.1628,4.6044;-.2351,.5598,3.8093;-1.8226,.7797,4.5725;-1.2648,-1.2841,4.2759;-1.9541,-1.6598,5.0543;-.3587,-1.9143,4.3566;-1.9013,-1.4679,2.8984;-1.2087,-1.0972,2.1176;-2.806,-.8331,2.8268;-2.2754,-2.9176,2.5949;-2.9903,-3.304,3.3435;-2.7377,-3.0248,1.5961;-1.3838,-3.5699,2.6277;-.0196,-2.2239,7.4705;-1.0411,-.0955,7.1543;-1.9892,.4219,7.3437;-1.9442,-1.7243,8.5683;-1.2103,1.479,12.3682;-.7525,1.7112,13.347;-1.7572,.5241,12.4669;-1.957,2.2636,12.1494;-.1667,1.3956,11.2561;.3806,2.353,11.1797;.5866,.6275,11.5182;-.7719,1.0619,9.8878;-1.4781,1.8588,9.5935;-1.3251,.1095,9.9348;.3162,.9893,8.8242;.783,2.0044,8.3203;.8975,.0328,8.8222;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603427676855</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">0.000825560143 0.000161127044 0.033295744101 0.008724242285</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">-0.001059579 0.000000759 0.000087621 0.000229920 0.000304581 0.000375417 0.000580957 0.000771317 0.001214507 0.001627725 0.001784246 0.002186910 0.002555602 0.003046784 0.003398832 0.003524880 0.004287737 0.005690213 0.006547277 0.007956090 0.010054370 0.013412041 0.014094470 0.015860923 0.020518294 0.021699694 0.024517959 0.025955257 0.026549501 0.027432039 0.029779572 0.031621810 0.033667972 0.036574504 0.038761171 0.041004806 0.041177743 0.045651255 0.047736485 0.050569550 0.050843976 0.051093808 0.053191453 0.062464923 0.062811784 0.064323086 0.067409876 0.070283901 0.072909582 0.073319944 0.074578426 0.077076807 0.078216131 0.079706619 0.081000789 0.081839058 0.086120646 0.094087449 0.103700549 0.107195174 0.108647096 0.112027122 0.113004063 0.113629839 0.120405156 0.129578787 0.134453580 0.137198921 0.138218153 0.144223841 0.147602573 0.155515015 0.158201181 0.162688877 0.167842666 0.169845486 0.185936175 0.191758847 0.195932480 0.206183940 0.210536514 0.214904331 0.230797615 0.251475850 0.255582425 0.276111544 0.303586079 0.329307120 0.372693352 0.426347140 0.437874349 0.486079937 0.532936271 0.548824766 0.578082913 0.593469898 0.606339441 0.647909370 0.736718108 0.748122104 0.751883296 0.757590028 0.770794819 0.774228809 0.778926701 0.784517983 0.787968374 0.796004303 0.806441147 0.813668897 0.815968100 0.819146320 0.847502082 0.859671910 0.862946454 0.865490926 0.881118316 0.885480041 0.900042731 0.906215429 0.922431628 0.927428025 0.941403722 0.972238113 1.456846203 1.561653801</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.42884726" y3="-5.46265368" z3="8.87291864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.39323269" y3="-5.76583487" z3="9.11292268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.85354718" y3="-6.22884105" z3="8.19979724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.0088758" y3="-5.48662849" z3="9.81506962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.45715359" y3="-4.07673009" z3="8.23470349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.49369609" y3="-3.794909" z3="7.97190855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.86997946" y3="-4.07526146" z3="7.30128349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.87259165" y3="-2.99720946" z3="9.14384318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.82470526" y3="-3.25390895" z3="9.3814458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44946633" y3="-2.94771046" z3="10.08744684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.92114784" y3="-1.39458347" z3="7.65968649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.23090225" y3="0.3392421" z3="5.97635327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.7119665" y3="-0.23923496" z3="5.98050952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.06351656" y3="1.40159323" z3="6.09598603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.90489505" y3="0.161603" z3="4.60411496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.23799552" y3="0.55720169" z3="3.80899978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.82772062" y3="0.77628705" z3="4.56807941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26481035" y3="-1.28722876" z3="4.28089755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95220858" y3="-1.66148169" z3="5.06157189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35708932" y3="-1.91444733" z3="4.36359716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.9020395" y3="-1.47883772" z3="2.90505705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.21207922" y3="-1.1083707" z3="2.12165636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.80952381" y3="-0.84826113" z3="2.8320472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.27020626" y3="-2.93159059" z3="2.60865597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.98244594" y3="-3.31764369" z3="3.36007433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.73323361" y3="-3.04554822" z3="1.61108852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.3756672" y3="-3.57967221" z3="2.64364476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.02057914" y3="-2.21889969" z3="7.47235089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.04937267" y3="-0.09424845" z3="7.15409188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.99672268" y3="0.42275224" z3="7.34654572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.94576267" y3="-1.72335078" z3="8.57207375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.20379154" y3="1.48872989" z3="12.37425136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.74407095" y3="1.71953511" z3="13.35308677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.75315987" y3="0.53491337" z3="12.47352467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.94855475" y3="2.27600139" z3="12.15629663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.16077284" y3="1.40232515" z3="11.26201607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.38761056" y3="2.35907197" z3="11.1845574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.59156331" y3="0.63394442" z3="11.52522088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.76599288" y3="1.06780391" z3="9.89396395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.47270252" y3="1.86437047" z3="9.59957261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.31841099" y3="0.11465414" z3="9.9399758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.32253202" y3="0.99552704" z3="8.83137739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.78934592" y3="2.00963177" z3="8.32675937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.89905722" y3="0.03728628" z3="8.82334794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4288,-5.4627,8.8729;-1.3932,-5.7658,9.1129;-2.8535,-6.2288,8.1998;-3.0089,-5.4866,9.8151;-2.4572,-4.0767,8.2347;-3.4937,-3.7949,7.9719;-1.87,-4.0753,7.3013;-1.8726,-2.9972,9.1438;-.8247,-3.2539,9.3814;-2.4495,-2.9477,10.0874;-.9211,-1.3946,7.6597;-.2309,.3392,5.9764;.712,-.2392,5.9805;.0635,1.4016,6.096;-.9049,.1616,4.6041;-.238,.5572,3.809;-1.8277,.7763,4.5681;-1.2648,-1.2872,4.2809;-1.9522,-1.6615,5.0616;-.3571,-1.9144,4.3636;-1.902,-1.4788,2.9051;-1.2121,-1.1084,2.1217;-2.8095,-.8483,2.832;-2.2702,-2.9316,2.6087;-2.9824,-3.3176,3.3601;-2.7332,-3.0455,1.6111;-1.3757,-3.5797,2.6436;-.0206,-2.2189,7.4724;-1.0494,-.0942,7.1541;-1.9967,.4228,7.3465;-1.9458,-1.7234,8.5721;-1.2038,1.4887,12.3743;-.7441,1.7195,13.3531;-1.7532,.5349,12.4735;-1.9486,2.276,12.1563;-.1608,1.4023,11.262;.3876,2.3591,11.1846;.5916,.6339,11.5252;-.766,1.0678,9.894;-1.4727,1.8644,9.5996;-1.3184,.1147,9.94;.3225,.9955,8.8314;.7893,2.0096,8.3268;.8991,.0373,8.8233;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603427725647</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">0.000624310275 0.000104584997 0.020161700595 0.008720165777</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">-0.001026636 -0.000017838 0.000138850 0.000231487 0.000304064 0.000377426 0.000589320 0.000768986 0.001214887 0.001625550 0.001788439 0.002188302 0.002557694 0.003059704 0.003407722 0.003531158 0.004289038 0.005692122 0.006563347 0.007956495 0.010054473 0.013410825 0.014094546 0.015860839 0.020519134 0.021700688 0.024520333 0.025955295 0.026549760 0.027432094 0.029779731 0.031621900 0.033668065 0.036579031 0.038762095 0.041006992 0.041178392 0.045651191 0.047737119 0.050570719 0.050843605 0.051093688 0.053192921 0.062465750 0.062811880 0.064322531 0.067409876 0.070284096 0.072910405 0.073320084 0.074578594 0.077077405 0.078216339 0.079707328 0.081000749 0.081839939 0.086123263 0.094088285 0.103701068 0.107195750 0.108646954 0.112029909 0.113004156 0.113629838 0.120405242 0.129578885 0.134454741 0.137199979 0.138218431 0.144225019 0.147604261 0.155515947 0.158201538 0.162689059 0.167843922 0.169844952 0.185936179 0.191758991 0.195933051 0.206185154 0.210539606 0.214911865 0.230798631 0.251483959 0.255590358 0.276114996 0.303585982 0.329311102 0.372693301 0.426348529 0.437875271 0.486080475 0.532939881 0.548824746 0.578084148 0.593469982 0.606344241 0.647909569 0.736736904 0.748122134 0.751883344 0.757590761 0.770794794 0.774229010 0.778926417 0.784518812 0.787970843 0.796004356 0.806441130 0.813668707 0.815970806 0.819146281 0.847506168 0.859672261 0.862946415 0.865493044 0.881123344 0.885480881 0.900042606 0.906217243 0.922430974 0.927432220 0.941411689 0.972241138 1.456897886 1.561656618</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.43977568" y3="-5.45667046" z3="8.86031482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.40657969" y3="-5.76379806" z3="9.10398155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.86325327" y3="-6.21964756" z3="8.18333361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.02406355" y3="-5.48103602" z3="9.79946704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.46159765" y3="-4.06946201" z3="8.22583198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.49615354" y3="-3.78335162" z3="7.96140726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.87219327" y3="-4.06784805" z3="7.29393615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.87645448" y3="-2.99390848" z3="9.13877496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.82892654" y3="-3.25213499" z3="9.37599605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45376363" y3="-2.94665759" z3="10.08211214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.92462685" y3="-1.38732162" z3="7.65948285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.23728978" y3="0.34892492" z3="5.97799556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.70901794" y3="-0.22409483" z3="5.98240454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.051226" y3="1.41331258" z3="6.09386411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.91317486" y3="0.16245159" z3="4.60816042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.25064981" y3="0.56059536" z3="3.81077057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.84038428" y3="0.77070336" z3="4.57243286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26362376" y3="-1.29001384" z3="4.2890104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95063946" y3="-1.66657636" z3="5.06900801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35206787" y3="-1.91142654" z3="4.37561004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.89668842" y3="-1.48962031" z3="2.9122003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.20721288" y3="-1.11697633" z3="2.12940539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.80805394" y3="-0.86500733" z3="2.83528168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.25492092" y3="-2.94542196" z3="2.61871657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.96611081" y3="-3.33426846" z3="3.36973049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.71526921" y3="-3.06479826" z3="1.6204523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.35622041" y3="-3.58757463" z3="2.65689732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.02476945" y3="-2.21128079" z3="7.46861802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.05120201" y3="-0.084295" z3="7.1588828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.99965838" y3="0.43117751" z3="7.35161979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.94859741" y3="-1.71828009" z3="8.57099756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.18919555" y3="1.48055564" z3="12.37889724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.72482683" y3="1.71459498" z3="13.35392552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.73299817" y3="0.52431274" z3="12.48247119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.93932681" y3="2.26291871" z3="12.16531903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.15366238" y3="1.3995644" z3="11.25900678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.39153979" y3="2.35784769" z3="11.17931783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.60267069" y3="0.63219853" z3="11.5147107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.76774392" y3="1.06628543" z3="9.89453342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.47865926" y3="1.86145247" z3="9.60677756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.31755626" y3="0.11198968" z3="9.94313739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.31375335" y3="0.99999274" z3="8.82381247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.77447668" y3="2.01774667" z3="8.32014623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.89684475" y3="0.0442335" z3="8.81362035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4398,-5.4567,8.8603;-1.4066,-5.7638,9.104;-2.8633,-6.2196,8.1833;-3.0241,-5.481,9.7995;-2.4616,-4.0695,8.2258;-3.4962,-3.7834,7.9614;-1.8722,-4.0678,7.2939;-1.8765,-2.9939,9.1388;-.8289,-3.2521,9.376;-2.4538,-2.9467,10.0821;-.9246,-1.3873,7.6595;-.2373,.3489,5.978;.709,-.2241,5.9824;.0512,1.4133,6.0939;-.9132,.1625,4.6082;-.2506,.5606,3.8108;-1.8404,.7707,4.5724;-1.2636,-1.29,4.289;-1.9506,-1.6666,5.069;-.3521,-1.9114,4.3756;-1.8967,-1.4896,2.9122;-1.2072,-1.117,2.1294;-2.8081,-.865,2.8353;-2.2549,-2.9454,2.6187;-2.9661,-3.3343,3.3697;-2.7153,-3.0648,1.6205;-1.3562,-3.5876,2.6569;-.0248,-2.2113,7.4686;-1.0512,-.0843,7.1589;-1.9997,.4312,7.3516;-1.9486,-1.7183,8.571;-1.1892,1.4806,12.3789;-.7248,1.7146,13.3539;-1.733,.5243,12.4825;-1.9393,2.2629,12.1653;-.1537,1.3996,11.259;.3915,2.3578,11.1793;.6027,.6322,11.5147;-.7677,1.0663,9.8945;-1.4787,1.8615,9.6068;-1.3176,.112,9.9431;.3138,1,8.8238;.7745,2.0177,8.3201;.8968,.0442,8.8136;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603426966691</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">0.001091830999 0.000228261641 0.019744852605 0.006837962259</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">-0.001047813 -0.000023426 0.000132768 0.000232690 0.000305331 0.000379240 0.000592700 0.000771140 0.001215590 0.001625943 0.001795530 0.002188990 0.002558215 0.003068118 0.003412893 0.003538699 0.004290742 0.005693104 0.006591609 0.007957179 0.010054803 0.013410794 0.014095311 0.015860103 0.020520279 0.021701897 0.024526064 0.025955506 0.026550266 0.027432291 0.029779981 0.031621930 0.033668123 0.036587387 0.038764044 0.041012337 0.041178833 0.045651589 0.047738407 0.050576084 0.050842722 0.051093461 0.053194442 0.062466611 0.062810779 0.064322079 0.067409964 0.070284768 0.072915052 0.073320178 0.074578845 0.077083808 0.078216682 0.079708847 0.081002340 0.081840662 0.086128679 0.094091008 0.103703009 0.107196979 0.108646853 0.112032137 0.113004607 0.113629846 0.120405314 0.129579087 0.134456466 0.137204231 0.138219454 0.144234483 0.147606291 0.155516378 0.158201519 0.162688756 0.167847026 0.169845405 0.185936685 0.191759118 0.195933858 0.206187211 0.210541077 0.214938190 0.230815713 0.251485772 0.255595704 0.276120527 0.303587567 0.329322390 0.372705412 0.426350352 0.437878394 0.486080550 0.532953618 0.548824688 0.578085170 0.593470430 0.606403509 0.647909566 0.736753604 0.748122211 0.751883331 0.757590633 0.770794691 0.774230627 0.778970963 0.784518988 0.787970801 0.796004644 0.806442155 0.813686383 0.815980425 0.819146935 0.847506323 0.859674179 0.862946707 0.865494451 0.881123777 0.885481406 0.900043947 0.906217511 0.922432026 0.927434924 0.941414147 0.972245703 1.456940644 1.561656761</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.43191493" y3="-5.45881967" z3="8.87629573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.39730948" y3="-5.76183809" z3="9.11996789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.85438365" y3="-6.225893" z3="8.20307846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.01494511" y3="-5.48113803" z3="9.81649472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.45816365" y3="-4.07413409" z3="8.23595484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.49387669" y3="-3.79225819" z3="7.9707295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.86905951" y3="-4.07438129" z3="7.30379794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.87532517" y3="-2.99334881" z3="9.144394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.8274163" y3="-3.24882992" z3="9.38307848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45307831" y3="-2.94340961" z3="10.08743097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.9245049" y3="-1.39135162" z3="7.65909922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.23451907" y3="0.34212823" z3="5.9754005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.70930476" y3="-0.23479461" z3="5.9807223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.05813539" y3="1.40507884" z3="6.09404865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.9073377" y3="0.16205663" z3="4.60307414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.24073004" y3="0.55842429" z3="3.80817866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.83132843" y3="0.77495752" z3="4.5661422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26430328" y3="-1.28775184" z3="4.28048549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95269348" y3="-1.6625905" z3="5.06004968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35567643" y3="-1.91346548" z3="4.36538712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.89848196" y3="-1.4812959" z3="2.90348995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.20727584" y3="-1.11076495" z3="2.1212265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.80646974" y3="-0.85175706" z3="2.8280806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.26451126" y3="-2.93456172" z3="2.6073821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.97782188" y3="-3.32083303" z3="3.35766379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.72538196" y3="-3.0496651" z3="1.60896049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.36938421" y3="-3.581643" z3="2.64448987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.02327035" y3="-2.21521875" z3="7.47272513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.05319089" y3="-0.0914847" z3="7.15282373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.00046992" y3="0.42576999" z3="7.34553033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.94929479" y3="-1.72027543" z3="8.57134053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.19795061" y3="1.48013209" z3="12.37683491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.73707224" y3="1.71425692" z3="13.35397337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.74151357" y3="0.52332859" z3="12.47810569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.94781969" y3="2.26257492" z3="12.16042834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.15778503" y3="1.39956183" z3="11.26150918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.38727683" y3="2.35822515" z3="11.18436636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.59785205" y3="0.63287393" z3="11.52079085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.76605949" y3="1.06606672" z3="9.89447494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.47514582" y3="1.86166311" z3="9.60322266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.31661979" y3="0.11191842" z3="9.94037086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.31993409" y3="0.99802564" z3="8.82909196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.7834276" y3="2.01377612" z3="8.32513761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.89779267" y3="0.04007275" z3="8.8165426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4319,-5.4588,8.8763;-1.3973,-5.7618,9.12;-2.8544,-6.2259,8.2031;-3.0149,-5.4811,9.8165;-2.4582,-4.0741,8.236;-3.4939,-3.7923,7.9707;-1.8691,-4.0744,7.3038;-1.8753,-2.9933,9.1444;-.8274,-3.2488,9.3831;-2.4531,-2.9434,10.0874;-.9245,-1.3914,7.6591;-.2345,.3421,5.9754;.7093,-.2348,5.9807;.0581,1.4051,6.094;-.9073,.1621,4.6031;-.2407,.5584,3.8082;-1.8313,.775,4.5661;-1.2643,-1.2878,4.2805;-1.9527,-1.6626,5.06;-.3557,-1.9135,4.3654;-1.8985,-1.4813,2.9035;-1.2073,-1.1108,2.1212;-2.8065,-.8518,2.8281;-2.2645,-2.9346,2.6074;-2.9778,-3.3208,3.3577;-2.7254,-3.0497,1.609;-1.3694,-3.5816,2.6445;-.0233,-2.2152,7.4727;-1.0532,-.0915,7.1528;-2.0005,.4258,7.3455;-1.9493,-1.7203,8.5713;-1.198,1.4801,12.3768;-.7371,1.7143,13.354;-1.7415,.5233,12.4781;-1.9478,2.2626,12.1604;-.1578,1.3996,11.2615;.3873,2.3582,11.1844;.5979,.6329,11.5208;-.7661,1.0661,9.8945;-1.4751,1.8617,9.6032;-1.3166,.1119,9.9404;.3199,.998,8.8291;.7834,2.0138,8.3251;.8978,.0401,8.8165;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603428761360</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">0.000409900005 0.000081563572 0.025051118630 0.008619215099</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">-0.000779580 -0.000019743 0.000094868 0.000212457 0.000304014 0.000379069 0.000558639 0.000750701 0.001215558 0.001615616 0.001795608 0.002188434 0.002556740 0.003069311 0.003403906 0.003537364 0.004289987 0.005692787 0.006591289 0.007957334 0.010054573 0.013409945 0.014095424 0.015860359 0.020520490 0.021701940 0.024526113 0.025955609 0.026550462 0.027432273 0.029779966 0.031621976 0.033668130 0.036588380 0.038764386 0.041012767 0.041178952 0.045651545 0.047738801 0.050575795 0.050843536 0.051093643 0.053193300 0.062466747 0.062807505 0.064308075 0.067409935 0.070284844 0.072915535 0.073319843 0.074577307 0.077083723 0.078216403 0.079709179 0.081001586 0.081840865 0.086129547 0.094090983 0.103703094 0.107197001 0.108646817 0.112031578 0.113004354 0.113629582 0.120405209 0.129579140 0.134456908 0.137204118 0.138219591 0.144233150 0.147606169 0.155515505 0.158201527 0.162688037 0.167846993 0.169845403 0.185936577 0.191759321 0.195933827 0.206175258 0.210540485 0.214942460 0.230817111 0.251456934 0.255591478 0.276123880 0.303586949 0.329323667 0.372693285 0.426350935 0.437878446 0.486080297 0.532953613 0.548824748 0.578085298 0.593470435 0.606398898 0.647909399 0.736754848 0.748122298 0.751883373 0.757590325 0.770794734 0.774229948 0.778963816 0.784518631 0.787970024 0.796004581 0.806442158 0.813682490 0.815974726 0.819146851 0.847505530 0.859674139 0.862946636 0.865494450 0.881122582 0.885481004 0.900044031 0.906217558 0.922431899 0.927435126 0.941413801 0.972245662 1.456942366 1.561656579</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.43745791" y3="-5.45313834" z3="8.87170049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.40268402" y3="-5.75410557" z3="9.11809779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.85703801" y3="-6.22114379" z3="8.1974919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.02285143" y3="-5.47657553" z3="9.81058855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.46448148" y3="-4.06833652" z3="8.23110192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.50020808" y3="-3.78818611" z3="7.96338002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.87313948" y3="-4.06741329" z3="7.30028369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.88529954" y3="-2.98682391" z3="9.14120858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.83755057" y3="-3.24088325" z3="9.38223152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46528703" y3="-2.93816332" z3="10.08299994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.9339094" y3="-1.38332578" z3="7.65800672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.24460997" y3="0.34994414" z3="5.97385654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.70188764" y3="-0.22258939" z3="5.98289605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.04290256" y3="1.41448451" z3="6.09016164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.91276825" y3="0.16277589" z3="4.60001513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.24485851" y3="0.55814172" z3="3.80571759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.83853689" y3="0.77260919" z3="4.55771596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26398351" y3="-1.28929377" z3="4.28197858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.9552431" y3="-1.66238556" z3="5.0597445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35415603" y3="-1.91206646" z3="4.37460717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.89045159" y3="-1.49125005" z3="2.90254864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.19623432" y3="-1.12281234" z3="2.12204337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.79983066" y3="-0.86469951" z3="2.81912523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.25062465" y3="-2.94705606" z3="2.61196545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.96705411" y3="-3.331256" z3="3.36022912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.70541671" y3="-3.06895073" z3="1.61140522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.35380287" y3="-3.59129974" z3="2.65786641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.03096817" y3="-2.20584956" z3="7.47341845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.06386497" y3="-0.08413712" z3="7.15083598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.01121324" y3="0.43276066" z3="7.34364459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.95977392" y3="-1.71358896" z3="8.56855909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.18179225" y3="1.46611967" z3="12.38590288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.71504358" y3="1.70121639" z3="13.36075645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.71646246" y3="0.50405386" z3="12.48853169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.94013268" y3="2.24348707" z3="12.17742022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.14904417" y3="1.39732232" z3="11.26273109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.3893316" y3="2.35993855" z3="11.1860845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.61349157" y3="0.6345779" z3="11.51370211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.76442432" y3="1.06607557" z3="9.89821991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.47873718" y3="1.85975648" z3="9.61409587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.31086493" y3="0.10948212" z3="9.94382761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.31556612" y3="1.00614341" z3="8.82619745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.77276141" y3="2.02554484" z3="8.32381237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.89549728" y3="0.05028368" z3="8.80566488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4375,-5.4531,8.8717;-1.4027,-5.7541,9.1181;-2.857,-6.2211,8.1975;-3.0229,-5.4766,9.8106;-2.4645,-4.0683,8.2311;-3.5002,-3.7882,7.9634;-1.8731,-4.0674,7.3003;-1.8853,-2.9868,9.1412;-.8376,-3.2409,9.3822;-2.4653,-2.9382,10.083;-.9339,-1.3833,7.658;-.2446,.3499,5.9739;.7019,-.2226,5.9829;.0429,1.4145,6.0902;-.9128,.1628,4.6;-.2449,.5581,3.8057;-1.8385,.7726,4.5577;-1.264,-1.2893,4.282;-1.9552,-1.6624,5.0597;-.3542,-1.9121,4.3746;-1.8905,-1.4913,2.9025;-1.1962,-1.1228,2.122;-2.7998,-.8647,2.8191;-2.2506,-2.9471,2.612;-2.9671,-3.3313,3.3602;-2.7054,-3.069,1.6114;-1.3538,-3.5913,2.6579;-.031,-2.2058,7.4734;-1.0639,-.0841,7.1508;-2.0112,.4328,7.3436;-1.9598,-1.7136,8.5686;-1.1818,1.4661,12.3859;-.715,1.7012,13.3608;-1.7165,.5041,12.4885;-1.9401,2.2435,12.1774;-.149,1.3973,11.2627;.3893,2.3599,11.1861;.6135,.6346,11.5137;-.7644,1.0661,9.8982;-1.4787,1.8598,9.6141;-1.3109,.1095,9.9438;.3156,1.0061,8.8262;.7728,2.0255,8.3238;.8955,.0503,8.8057;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603426990172</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">0.000727400331 0.000127125915 0.025074245675 0.008720882632</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">-0.000905967 0.000016178 0.000083040 0.000215899 0.000307704 0.000381110 0.000561382 0.000737475 0.001215658 0.001612050 0.001799168 0.002189660 0.002557669 0.003080808 0.003415864 0.003545362 0.004293987 0.005693507 0.006625173 0.007957872 0.010055295 0.013411069 0.014100085 0.015859750 0.020520304 0.021699566 0.024536819 0.025957694 0.026551914 0.027432725 0.029780245 0.031621984 0.033668360 0.036599617 0.038766959 0.041017835 0.041179543 0.045652118 0.047739776 0.050576153 0.050842765 0.051093441 0.053200166 0.062466299 0.062810270 0.064304520 0.067410003 0.070284470 0.072925696 0.073319692 0.074576799 0.077095246 0.078218033 0.079710585 0.081001574 0.081842367 0.086133538 0.094094271 0.103706321 0.107197582 0.108647098 0.112037436 0.113004163 0.113629406 0.120405227 0.129579476 0.134457656 0.137204112 0.138220805 0.144242578 0.147608637 0.155516175 0.158201727 0.162687284 0.167846687 0.169844444 0.185936421 0.191759268 0.195936485 0.206177451 0.210547840 0.214983001 0.230846171 0.251462764 0.255592700 0.276134056 0.303588307 0.329338517 0.372703809 0.426354984 0.437883741 0.486080340 0.532981804 0.548824754 0.578086391 0.593472135 0.606418545 0.647909710 0.736788147 0.748122277 0.751883398 0.757594863 0.770795850 0.774230312 0.778996451 0.784518686 0.787971671 0.796004785 0.806443047 0.813681798 0.815975154 0.819147256 0.847514752 0.859678667 0.862946653 0.865498799 0.881127337 0.885481887 0.900045441 0.906220326 0.922432165 0.927434459 0.941415582 0.972245468 1.457017601 1.561658607</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.43152612" y3="-5.45596496" z3="8.89131495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.39759024" y3="-5.75598857" z3="9.14124279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.84963792" y3="-6.22747098" z3="8.22046113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.0186385" y3="-5.47398934" z3="9.8290481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.45736344" y3="-4.07487701" z3="8.24326281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.49244422" y3="-3.79586873" z3="7.97278541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.86488668" y3="-4.07934833" z3="7.31326457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.8795231" y3="-2.98825803" z3="9.14795828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.83164611" y3="-3.24017241" z3="9.39062976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45986046" y3="-2.93524341" z3="10.08926738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.92842098" y3="-1.39020304" z3="7.65819789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.23532852" y3="0.3412605" z3="5.97340808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.70772271" y3="-0.23685706" z3="5.98042546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.05846396" y3="1.40385839" z3="6.09236028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.90580231" y3="0.16235935" z3="4.59994077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.23714925" y3="0.55832122" z3="3.80651755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.82896137" y3="0.77640502" z3="4.56152949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26407968" y3="-1.28692137" z3="4.27600778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95517004" y3="-1.6612614" z3="5.0535466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35656952" y3="-1.91401009" z3="4.36295745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.89470158" y3="-1.47838516" z3="2.89727102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.20024179" y3="-1.10867789" z3="2.11730515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.80108989" y3="-0.84675397" z3="2.81964178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.26321761" y3="-2.9307399" z3="2.59904119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.98013643" y3="-3.31605298" z3="3.34660557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.72097086" y3="-3.04387648" z3="1.59915367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.36975944" y3="-3.57999303" z3="2.63854404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.02619525" y3="-2.21400572" z3="7.47558907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.05674039" y3="-0.09145461" z3="7.14919933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.00382913" y3="0.42666573" z3="7.34044028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.95510836" y3="-1.71800689" z3="8.56889768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.19391716" y3="1.46777308" z3="12.37887896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.73208628" y3="1.70640084" z3="13.35475333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.72751248" y3="0.50533815" z3="12.48161883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.95241032" y3="2.24280449" z3="12.164943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.15683346" y3="1.3976728" z3="11.25996318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.38101942" y3="2.36055403" z3="11.18344904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.60535731" y3="0.63567004" z3="11.51479778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.76720827" y3="1.06330846" z3="9.89381464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.47982715" y3="1.85678551" z3="9.60482132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.31472727" y3="0.10719953" z3="9.93959619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.31704896" y3="1.00028095" z3="8.8266402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.77678184" y3="2.01785918" z3="8.32339594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.8963556" y3="0.04325141" z3="8.80988512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4315,-5.456,8.8913;-1.3976,-5.756,9.1412;-2.8496,-6.2275,8.2205;-3.0186,-5.474,9.829;-2.4574,-4.0749,8.2433;-3.4924,-3.7959,7.9728;-1.8649,-4.0793,7.3133;-1.8795,-2.9883,9.148;-.8316,-3.2402,9.3906;-2.4599,-2.9352,10.0893;-.9284,-1.3902,7.6582;-.2353,.3413,5.9734;.7077,-.2369,5.9804;.0585,1.4039,6.0924;-.9058,.1624,4.5999;-.2371,.5583,3.8065;-1.829,.7764,4.5615;-1.2641,-1.2869,4.276;-1.9552,-1.6613,5.0535;-.3566,-1.914,4.363;-1.8947,-1.4784,2.8973;-1.2002,-1.1087,2.1173;-2.8011,-.8468,2.8196;-2.2632,-2.9307,2.599;-2.9801,-3.3161,3.3466;-2.721,-3.0439,1.5992;-1.3698,-3.58,2.6385;-.0262,-2.214,7.4756;-1.0567,-.0915,7.1492;-2.0038,.4267,7.3404;-1.9551,-1.718,8.5689;-1.1939,1.4678,12.3789;-.7321,1.7064,13.3548;-1.7275,.5053,12.4816;-1.9524,2.2428,12.1649;-.1568,1.3977,11.26;.381,2.3606,11.1834;.6054,.6357,11.5148;-.7672,1.0633,9.8938;-1.4798,1.8568,9.6048;-1.3147,.1072,9.9396;.317,1.0003,8.8266;.7768,2.0179,8.3234;.8964,.0433,8.8099;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603428406433</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">0.000424400368 0.000077296838 0.016135869648 0.004133956779</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">-0.000880097 0.000022593 0.000108708 0.000217240 0.000318993 0.000381279 0.000562267 0.000736986 0.001218966 0.001610840 0.001810426 0.002190191 0.002557378 0.003086354 0.003416585 0.003548796 0.004296476 0.005693787 0.006636307 0.007958447 0.010055664 0.013411042 0.014101905 0.015860927 0.020520577 0.021699526 0.024542380 0.025958824 0.026552973 0.027432935 0.029780467 0.031622107 0.033668758 0.036605457 0.038768435 0.041020038 0.041180208 0.045652214 0.047740226 0.050581308 0.050843636 0.051093756 0.053206468 0.062466448 0.062815964 0.064304876 0.067410160 0.070285681 0.072931633 0.073320331 0.074576707 0.077104739 0.078219380 0.079711566 0.081001939 0.081843557 0.086134930 0.094096375 0.103708395 0.107197760 0.108647880 0.112041183 0.113004594 0.113629890 0.120405214 0.129579709 0.134458088 0.137204469 0.138221086 0.144246530 0.147610780 0.155516391 0.158202166 0.162687523 0.167847122 0.169845700 0.185936551 0.191759442 0.195938558 0.206178314 0.210552308 0.215000811 0.230866831 0.251469418 0.255592681 0.276140200 0.303588939 0.329346621 0.372707347 0.426356452 0.437887524 0.486081008 0.532993725 0.548824859 0.578087446 0.593474152 0.606436078 0.647910232 0.736813161 0.748122393 0.751883717 0.757599673 0.770796934 0.774230770 0.779037558 0.784518884 0.787973858 0.796005022 0.806444431 0.813682307 0.815976553 0.819147685 0.847523858 0.859680224 0.862946766 0.865503653 0.881136945 0.885482349 0.900048320 0.906224363 0.922435231 0.927435824 0.941416304 0.972245562 1.457083124 1.561659382</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.43172793" y3="-5.45806575" z3="8.87958002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.39726267" y3="-5.76007415" z3="9.12510692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.85265132" y3="-6.22612034" z3="8.20647624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.01615187" y3="-5.47994287" z3="9.81897514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.45798893" y3="-4.07399724" z3="8.23784841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.49354754" y3="-3.79307244" z3="7.9709793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.86762735" y3="-4.07468165" z3="7.30645386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.87698631" y3="-2.99190462" z3="9.14602068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.8290857" y3="-3.24638496" z3="9.38593065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45574056" y3="-2.94189903" z3="10.0885129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.92661051" y3="-1.39075238" z3="7.65916585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.23650077" y3="0.34150756" z3="5.97417625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.70726274" y3="-0.23547578" z3="5.98102404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.05607898" y3="1.40447842" z3="6.0931034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.90677325" y3="0.16179087" z3="4.60054622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.23837911" y3="0.55755183" z3="3.80681199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.83026532" y3="0.77534" z3="4.56184632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26432727" y3="-1.28785697" z3="4.27788597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95383759" y3="-1.6619175" z3="5.05687889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35623089" y3="-1.91418772" z3="4.36400601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.89705754" y3="-1.48117833" z3="2.90030334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.20439769" y3="-1.11181084" z3="2.11869436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.80414957" y3="-0.85048434" z3="2.82358303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.26470191" y3="-2.93415604" z3="2.60443921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.97974176" y3="-3.31906513" z3="3.35386261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.72420214" y3="-3.04910958" z3="1.60545305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.37054416" y3="-3.58247944" z3="2.64322979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.02404857" y3="-2.21403487" z3="7.47513186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.05749725" y3="-0.09288334" z3="7.14962781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.00415596" y3="0.42514733" z3="7.34295727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.9515128" y3="-1.71934387" z3="8.57207055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.19679084" y3="1.47656934" z3="12.37867527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.73647481" y3="1.71378286" z3="13.35553238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.7354448" y3="0.51698126" z3="12.48082771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.95071972" y3="2.25519601" z3="12.16196983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.15676054" y3="1.40038239" z3="11.26304549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.38489926" y3="2.36108856" z3="11.18644597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.601701" y3="0.63615756" z3="11.52159125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.7644066" y3="1.06586343" z3="9.89581913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.47511043" y3="1.86012971" z3="9.60463997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.313113" y3="0.11049288" z3="9.94088112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.32205136" y3="1.000238" z3="8.83121905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.78415531" y3="2.01611572" z3="8.32730845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.89801455" y3="0.04145279" z3="8.81373528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4317,-5.4581,8.8796;-1.3973,-5.7601,9.1251;-2.8527,-6.2261,8.2065;-3.0162,-5.4799,9.819;-2.458,-4.074,8.2378;-3.4935,-3.7931,7.971;-1.8676,-4.0747,7.3065;-1.877,-2.9919,9.146;-.8291,-3.2464,9.3859;-2.4557,-2.9419,10.0885;-.9266,-1.3908,7.6592;-.2365,.3415,5.9742;.7073,-.2355,5.981;.0561,1.4045,6.0931;-.9068,.1618,4.6005;-.2384,.5576,3.8068;-1.8303,.7753,4.5618;-1.2643,-1.2879,4.2779;-1.9538,-1.6619,5.0569;-.3562,-1.9142,4.364;-1.8971,-1.4812,2.9003;-1.2044,-1.1118,2.1187;-2.8041,-.8505,2.8236;-2.2647,-2.9342,2.6044;-2.9797,-3.3191,3.3539;-2.7242,-3.0491,1.6055;-1.3705,-3.5825,2.6432;-.024,-2.214,7.4751;-1.0575,-.0929,7.1496;-2.0042,.4251,7.343;-1.9515,-1.7193,8.5721;-1.1968,1.4766,12.3787;-.7365,1.7138,13.3555;-1.7354,.517,12.4808;-1.9507,2.2552,12.162;-.1568,1.4004,11.263;.3849,2.3611,11.1864;.6017,.6362,11.5216;-.7644,1.0659,9.8958;-1.4751,1.8601,9.6046;-1.3131,.1105,9.9409;.3221,1.0002,8.8312;.7842,2.0161,8.3273;.898,.0415,8.8137;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603428919645</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">0.000260424952 0.000044580575 0.005812655348 0.002077888090</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001727945025 0.001151963350</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.000583288 0.000039827 0.000145406 0.000213812 0.000322949 0.000379044 0.000551290 0.000723930 0.001218529 0.001593200 0.001800374 0.002187390 0.002555390 0.003091195 0.003413139 0.003550886 0.004298087 0.005693877 0.006650490 0.007959482 0.010056019 0.013415093 0.014103977 0.015861023 0.020520762 0.021704891 0.024547052 0.025959576 0.026553582 0.027433102 0.029780646 0.031622169 0.033668978 0.036611502 0.038769918 0.041022230 0.041180753 0.045653739 0.047741077 0.050583521 0.050843472 0.051094677 0.053211410 0.062467045 0.062817462 0.064298320 0.067410158 0.070287151 0.072935871 0.073320448 0.074580613 0.077109392 0.078219982 0.079712365 0.081001966 0.081844519 0.086138840 0.094097967 0.103710180 0.107198364 0.108648072 0.112043749 0.113004656 0.113629928 0.120405331 0.129579866 0.134458833 0.137205011 0.138222270 0.144251007 0.147612562 0.155517557 0.158202440 0.162687464 0.167847620 0.169845687 0.185936857 0.191759623 0.195939757 0.206178786 0.210556321 0.215027519 0.230880698 0.251479444 0.255595671 0.276148569 0.303589646 0.329355713 0.372722175 0.426359570 0.437889916 0.486080979 0.533007247 0.548825165 0.578088063 0.593475409 0.606465315 0.647910427 0.736833395 0.748122660 0.751884122 0.757601371 0.770797356 0.774231112 0.779104523 0.784519471 0.787975024 0.796005314 0.806444753 0.813686903 0.815982558 0.819147880 0.847527358 0.859684406 0.862946972 0.865505973 0.881140923 0.885482982 0.900049572 0.906227082 0.922435963 0.927438182 0.941418243 0.972245878 1.457126707 1.561660727</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.43284372" y3="-5.45661972" z3="8.88106646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.39822211" y3="-5.757858" z3="9.12699606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.85318928" y3="-6.22531688" z3="8.20829602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.01744994" y3="-5.47835829" z3="9.82036862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.4597835" y3="-4.07287294" z3="8.23858064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.49547305" y3="-3.79267933" z3="7.9713567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.86921133" y3="-4.07365627" z3="7.30731439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.87951497" y3="-2.99000552" z3="9.14634437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.83151794" y3="-3.24387647" z3="9.38653237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45845236" y3="-2.93994851" z3="10.08874016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.92973219" y3="-1.38910792" z3="7.65871541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.71937421" y3="-3.05220796" z3="1.60392119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.00781228" y3="0.42645179" z3="7.34208097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.95459892" y3="-1.71773659" z3="8.57188016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.19327372" y3="1.47319799" z3="12.38064462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.73216211" y3="1.71165147" z3="13.35681833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.72963214" y3="0.51240736" z3="12.48360544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.94927375" y3="2.25005977" z3="12.16476441">
                           <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="a37" x3="0.38586944" y3="2.36079026" z3="11.18742747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.60531823" y3="0.63594417" z3="11.52089091">
                           <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="a40" x3="-1.47502638" y3="1.85920866" z3="9.60725677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.31119464" y3="0.10950112" z3="9.94173887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.32209498" y3="1.00145974" z3="8.83141806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.78316141" y3="2.01784343" z3="8.32795307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.89721801" y3="0.04234586" z3="8.81052853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4328,-5.4566,8.8811;-1.3982,-5.7579,9.127;-2.8532,-6.2253,8.2083;-3.0174,-5.4784,9.8204;-2.4598,-4.0729,8.2386;-3.4955,-3.7927,7.9714;-1.8692,-4.0737,7.3073;-1.8795,-2.99,9.1463;-.8315,-3.2439,9.3865;-2.4585,-2.9399,10.0887;-.9297,-1.3891,7.6587;-.2397,.343,5.9735;.7046,-.233,5.9814;.0517,1.4063,6.0922;-.9083,.1622,4.5991;-.2395,.5585,3.806;-1.8324,.7747,4.5593;-1.2638,-1.288,4.2767;-1.9533,-1.6626,5.0554;-.355,-1.9132,4.3636;-1.8953,-1.4826,2.8988;-1.2028,-1.1123,2.1175;-2.8034,-.8533,2.8214;-2.2605,-2.9363,2.6031;-2.9753,-3.3222,3.3523;-2.7194,-3.0522,1.6039;-1.3653,-3.5832,2.6425;-.0266,-2.2121,7.4754;-1.0615,-.092,7.1482;-2.0078,.4265,7.3421;-1.9546,-1.7177,8.5719;-1.1933,1.4732,12.3806;-.7322,1.7117,13.3568;-1.7296,.5124,12.4836;-1.9493,2.2501,12.1648;-.1545,1.3993,11.2638;.3859,2.3608,11.1874;.6053,.6359,11.5209;-.7633,1.0653,9.897;-1.475,1.8592,9.6073;-1.3112,.1095,9.9417;.3221,1.0015,8.8314;.7832,2.0178,8.328;.8972,.0423,8.8105;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603428691564</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">0.000158717189 0.000039985095 0.008217502654 0.002989356785</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002835231656 0.001890154437</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.000095572 0.000001648 0.000132980 0.000206476 0.000322683 0.000367191 0.000529406 0.000720404 0.001222874 0.001581191 0.001816689 0.002186185 0.002552325 0.003091411 0.003403888 0.003546474 0.004298466 0.005693365 0.006660997 0.007960968 0.010056230 0.013417628 0.014105676 0.015861019 0.020520839 0.021713366 0.024550647 0.025959760 0.026553994 0.027433229 0.029780680 0.031622191 0.033669216 0.036617036 0.038771226 0.041024162 0.041181180 0.045654883 0.047741825 0.050593562 0.050846986 0.051097544 0.053216221 0.062467457 0.062820716 0.064293910 0.067410206 0.070287994 0.072939911 0.073321898 0.074584620 0.077113583 0.078222227 0.079713321 0.081001992 0.081845280 0.086142723 0.094099225 0.103712030 0.107198818 0.108648272 0.112045376 0.113004937 0.113630066 0.120405374 0.129580000 0.134459582 0.137205771 0.138224054 0.144257891 0.147615005 0.155518086 0.158202424 0.162687839 0.167848409 0.169845754 0.185936985 0.191759941 0.195940688 0.206185060 0.210564039 0.215056746 0.230903775 0.251514818 0.255601105 0.276155117 0.303590709 0.329366424 0.372754666 0.426362775 0.437891877 0.486081120 0.533021585 0.548826073 0.578088479 0.593477343 0.606506464 0.647910813 0.736858885 0.748122788 0.751884453 0.757604037 0.770798510 0.774232164 0.779169956 0.784520143 0.787976108 0.796005391 0.806445368 0.813691466 0.816001961 0.819148180 0.847533492 0.859690943 0.862947530 0.865507053 0.881143285 0.885483129 0.900054127 0.906228959 0.922436548 0.927440232 0.941419927 0.972249179 1.457173165 1.561662238</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.43380268" y3="-5.45481934" z3="8.87782367">
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                        </atom>
                        <atom elementType="H" id="a2" x3="-1.3993876" y3="-5.75570944" z3="9.12498152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.85235076" y3="-6.22277375" z3="8.20312183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.01995555" y3="-5.47846546" z3="9.81607661">
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                        </atom>
                        <atom elementType="C" id="a5" x3="-2.46076397" y3="-4.07012173" z3="8.23750592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.49624503" y3="-3.79006286" z3="7.96942359">
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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35336573" y3="-1.91273644" z3="4.36269909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.89399333" y3="-1.4862812" z3="2.89679167">
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a32" x3="-1.19015774" y3="1.47127408" z3="12.38409801">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-0.72957402" y3="1.71016716" z3="13.36073829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.72499981" y3="0.50939658" z3="12.48653778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.94734037" y3="2.24724771" z3="12.16815396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.15088272" y3="1.39933639" z3="11.26746071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.38891018" y3="2.36133315" z3="11.19245289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.60924982" y3="0.63595768" z3="11.52395756">
                           <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="a40" x3="-1.47095533" y3="1.86099598" z3="9.61067908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.30723703" y3="0.11074805" z3="9.94292829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.32626628" y3="1.00375326" z3="8.83484085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.78752435" y3="2.01941259" z3="8.3313799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.8968623" y3="0.0424562" z3="8.80718087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4338,-5.4548,8.8778;-1.3994,-5.7557,9.125;-2.8524,-6.2228,8.2031;-3.02,-5.4785,9.8161;-2.4608,-4.0701,8.2375;-3.4962,-3.7901,7.9694;-1.869,-4.0692,7.307;-1.8822,-2.9881,9.1474;-.8343,-3.2419,9.3884;-2.4622,-2.9398,10.0893;-.9336,-1.3865,7.6597;-.2458,.3445,5.9724;.6997,-.2296,5.9825;.0435,1.4085,6.0905;-.9111,.1616,4.5966;-.2414,.5584,3.8045;-1.8363,.7723,4.5544;-1.2634,-1.2895,4.2749;-1.9525,-1.6648,5.0537;-.3534,-1.9127,4.3627;-1.894,-1.4863,2.8968;-1.2018,-1.1156,2.1155;-2.803,-.8586,2.8185;-2.2567,-2.9407,2.6022;-2.9711,-3.327,3.3514;-2.7149,-3.0583,1.6029;-1.3605,-3.5861,2.6425;-.0287,-2.2083,7.4783;-1.0692,-.0919,7.1453;-2.0147,.4272,7.3411;-1.9575,-1.7152,8.5748;-1.1902,1.4713,12.3841;-.7296,1.7102,13.3607;-1.725,.5094,12.4865;-1.9473,2.2472,12.1682;-.1509,1.3993,11.2675;.3889,2.3613,11.1925;.6092,.636,11.524;-.7594,1.0667,9.8999;-1.471,1.861,9.6107;-1.3072,.1107,9.9429;.3263,1.0038,8.8348;.7875,2.0194,8.3314;.8969,.0425,8.8072;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603428274185</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">0.000137466762 0.000029678066 0.006725164166 0.002040851362</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003273518573 0.002182345715</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.000119695 0.000016798 0.000146438 0.000244429 0.000324184 0.000369894 0.000552477 0.000724690 0.001223472 0.001579006 0.001817812 0.002185050 0.002550911 0.003087363 0.003395542 0.003543650 0.004298027 0.005693168 0.006666344 0.007961648 0.010056505 0.013422571 0.014108335 0.015860845 0.020521270 0.021718895 0.024554085 0.025961522 0.026554932 0.027433426 0.029780712 0.031622289 0.033669210 0.036620930 0.038772346 0.041025643 0.041181160 0.045655307 0.047742082 0.050595970 0.050847328 0.051098619 0.053221926 0.062467619 0.062825033 0.064293372 0.067410359 0.070287828 0.072945153 0.073322900 0.074585638 0.077119480 0.078223882 0.079714005 0.081002666 0.081846229 0.086144081 0.094100474 0.103713824 0.107199528 0.108648713 0.112046405 0.113005100 0.113630160 0.120405414 0.129580233 0.134459814 0.137205485 0.138223705 0.144262568 0.147616577 0.155518514 0.158203005 0.162687291 0.167848559 0.169845405 0.185936860 0.191760316 0.195941623 0.206190747 0.210569066 0.215070820 0.230920529 0.251533834 0.255606045 0.276159793 0.303591417 0.329371337 0.372778143 0.426363392 0.437894078 0.486081862 0.533024551 0.548826455 0.578089433 0.593479042 0.606520627 0.647911562 0.736874646 0.748123116 0.751884734 0.757606584 0.770799464 0.774233951 0.779191136 0.784520200 0.787979982 0.796005677 0.806445758 0.813691927 0.816010500 0.819148455 0.847537912 0.859693139 0.862949019 0.865508866 0.881147360 0.885483696 0.900057163 0.906232367 0.922435277 0.927439420 0.941420164 0.972256995 1.457206156 1.561662449</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.43453259" y3="-5.45421229" z3="8.88194705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.39937916" y3="-5.75466617" z3="9.12674503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.8549293" y3="-6.2229708" z3="8.20922774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.01821444" y3="-5.47692257" z3="9.82184866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.46317704" y3="-4.07015008" z3="8.24012875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.49935496" y3="-3.79067288" z3="7.97391598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.87334522" y3="-4.06995372" z3="7.3083741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.88287488" y3="-2.98721921" z3="9.14785888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.83453839" y3="-3.24067092" z3="9.38713258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46112633" y3="-2.93796462" z3="10.09076084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.93571459" y3="-1.38619034" z3="7.65851084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.24757497" y3="0.34582092" z3="5.97229795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.69822401" y3="-0.22777587" z3="5.98218683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.04118539" y3="1.40989505" z3="6.09072943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.91281888" y3="0.16267661" z3="4.59655828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.24376083" y3="0.56097528" z3="3.80461394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.83892995" y3="0.77208261" z3="4.55482884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26290577" y3="-1.28874828" z3="4.27389385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95145772" y3="-1.66572243" z3="5.05231585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35186864" y3="-1.91062355" z3="4.36139009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.89300057" y3="-1.48569881" z3="2.89561171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.20164347" y3="-1.11229382" z3="2.11471812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.80374086" y3="-0.86027166" z3="2.81794818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.25185123" y3="-2.94090046" z3="2.59935728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.96516515" y3="-3.33008011" z3="3.34826088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.709951" y3="-3.05858418" z3="1.60000704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.35380831" y3="-3.58393556" z3="2.63879538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.03143215" y3="-2.20835931" z3="7.47584006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.07053109" y3="-0.09102467" z3="7.14542016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.01588611" y3="0.4282201" z3="7.34164778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.95912984" y3="-1.71485603" z3="8.57399196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.18812837" y3="1.47001856" z3="12.38411735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.72644859" y3="1.70833151" z3="13.36015142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.72409327" y3="0.50900711" z3="12.48699528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.94454234" y3="2.24679193" z3="12.16886405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.14984526" y3="1.39695291" z3="11.26682483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.39121312" y3="2.35812111" z3="11.19169389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.60947268" y3="0.63259897" z3="11.52247653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.75986934" y3="1.06576072" z3="9.89973778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.47076715" y3="1.860965" z3="9.61158046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.30876121" y3="0.11044908" z3="9.94284499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.32481809" y3="1.00227713" z3="8.83364859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.78650723" y3="2.01802234" z3="8.33048213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.89531667" y3="0.04088871" z3="8.8060915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4345,-5.4542,8.8819;-1.3994,-5.7547,9.1267;-2.8549,-6.223,8.2092;-3.0182,-5.4769,9.8218;-2.4632,-4.0702,8.2401;-3.4994,-3.7907,7.9739;-1.8733,-4.07,7.3084;-1.8829,-2.9872,9.1479;-.8345,-3.2407,9.3871;-2.4611,-2.938,10.0908;-.9357,-1.3862,7.6585;-.2476,.3458,5.9723;.6982,-.2278,5.9822;.0412,1.4099,6.0907;-.9128,.1627,4.5966;-.2438,.561,3.8046;-1.8389,.7721,4.5548;-1.2629,-1.2887,4.2739;-1.9515,-1.6657,5.0523;-.3519,-1.9106,4.3614;-1.893,-1.4857,2.8956;-1.2016,-1.1123,2.1147;-2.8037,-.8603,2.8179;-2.2519,-2.9409,2.5994;-2.9652,-3.3301,3.3483;-2.71,-3.0586,1.6;-1.3538,-3.5839,2.6388;-.0314,-2.2084,7.4758;-1.0705,-.091,7.1454;-2.0159,.4282,7.3416;-1.9591,-1.7149,8.574;-1.1881,1.47,12.3841;-.7264,1.7083,13.3602;-1.7241,.509,12.487;-1.9445,2.2468,12.1689;-.1498,1.397,11.2668;.3912,2.3581,11.1917;.6095,.6326,11.5225;-.7599,1.0658,9.8997;-1.4708,1.861,9.6116;-1.3088,.1104,9.9428;.3248,1.0023,8.8336;.7865,2.018,8.3305;.8953,.0409,8.8061;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603428284849</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">0.000143407445 0.000029715205 0.007887620733 0.002931613464</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003137912404 0.002091941603</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.000185266 0.000011450 0.000143559 0.000255037 0.000327329 0.000368741 0.000558324 0.000724311 0.001223981 0.001585021 0.001836537 0.002188776 0.002551515 0.003086621 0.003401130 0.003545213 0.004297574 0.005693272 0.006689015 0.007961110 0.010056866 0.013421921 0.014109146 0.015861336 0.020522006 0.021721172 0.024554483 0.025963363 0.026556796 0.027433760 0.029780842 0.031622435 0.033669235 0.036621291 0.038772547 0.041025604 0.041181074 0.045655448 0.047742731 0.050603139 0.050859400 0.051102074 0.053222225 0.062467951 0.062827374 0.064293119 0.067410424 0.070288073 0.072946567 0.073324670 0.074592217 0.077124222 0.078226540 0.079714552 0.081002569 0.081846433 0.086144218 0.094101240 0.103713943 0.107200355 0.108648718 0.112046510 0.113005729 0.113630462 0.120405423 0.129580407 0.134459915 0.137205563 0.138223986 0.144262651 0.147617663 0.155518510 0.158203491 0.162687096 0.167850305 0.169845172 0.185937039 0.191762375 0.195942725 0.206196952 0.210580813 0.215069899 0.230934215 0.251558569 0.255609294 0.276174913 0.303591274 0.329373520 0.372800197 0.426364252 0.437894415 0.486082876 0.533025467 0.548826816 0.578090199 0.593479133 0.606520544 0.647912770 0.736875231 0.748123432 0.751884777 0.757607402 0.770799550 0.774236020 0.779191540 0.784520250 0.787984324 0.796006329 0.806445790 0.813692227 0.816013452 0.819148540 0.847542690 0.859693384 0.862952703 0.865509215 0.881152647 0.885484249 0.900060410 0.906233192 0.922435479 0.927439896 0.941421410 0.972284551 1.457208566 1.561663171</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.43283714" y3="-5.45592082" z3="8.88772227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.398051" y3="-5.75632731" z3="9.13397912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.85270869" y3="-6.22562011" z3="8.21577904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.01741562" y3="-5.4769634" z3="9.82705135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.46060559" y3="-4.07286676" z3="8.24377634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.49651265" y3="-3.79335025" z3="7.97672248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.87042193" y3="-4.07440949" z3="7.31226486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.8803478" y3="-2.98868819" z3="9.15002756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.83191115" y3="-3.2416394" z3="9.38936818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45838749" y3="-2.9384315" z3="10.09299668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.93370879" y3="-1.38888876" z3="7.65891112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.2455242" y3="0.34291282" z3="5.97221929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.6993677" y3="-0.23217526" z3="5.98124506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.04491878" y3="1.40644588" z3="6.09174032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.91137721" y3="0.16260307" z3="4.59641934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.24213836" y3="0.5613688" z3="3.80487975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.83676934" y3="0.77316392" z3="4.55590411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26329171" y3="-1.28785987" z3="4.2715231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95165596" y3="-1.66538019" z3="5.04984903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35284591" y3="-1.91088822" z3="4.35717075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.89458924" y3="-1.48155333" z3="2.89327421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.20326938" y3="-1.10780995" z3="2.11256043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.80439855" y3="-0.85464694" z3="2.81733013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.25581981" y3="-2.9355657" z3="2.59458858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.9692479" y3="-3.32495033" z3="3.34320527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.71466993" y3="-3.05069656" z3="1.59525243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.35880757" y3="-3.58006233" z3="2.63228977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.02937426" y3="-2.21115512" z3="7.47678387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.06877984" y3="-0.09397874" z3="7.14508214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.01409692" y3="0.42526634" z3="7.34123217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.95705467" y3="-1.71702767" z3="8.57468232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.19253431" y3="1.47274926" z3="12.38204157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.73233847" y3="1.71080871" z3="13.35907979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.72999281" y3="0.51236185" z3="12.48426458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.94752636" y3="2.25065009" z3="12.16498911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.15217617" y3="1.39762465" z3="11.26667877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.38993361" y3="2.35829905" z3="11.19164423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.60595183" y3="0.63275415" z3="11.52462351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.75998587" y3="1.06545122" z3="9.89876758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.46980475" y3="1.86088058" z3="9.60850124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.30960872" y3="0.11052862" z3="9.94191911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.32640507" y3="0.99984189" z3="8.83450849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.78982261" y3="2.01458165" z3="8.33090198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.8958247" y3="0.03795094" z3="8.80862182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4328,-5.4559,8.8877;-1.3981,-5.7563,9.134;-2.8527,-6.2256,8.2158;-3.0174,-5.477,9.8271;-2.4606,-4.0729,8.2438;-3.4965,-3.7934,7.9767;-1.8704,-4.0744,7.3123;-1.8803,-2.9887,9.15;-.8319,-3.2416,9.3894;-2.4584,-2.9384,10.093;-.9337,-1.3889,7.6589;-.2455,.3429,5.9722;.6994,-.2322,5.9812;.0449,1.4064,6.0917;-.9114,.1626,4.5964;-.2421,.5614,3.8049;-1.8368,.7732,4.5559;-1.2633,-1.2879,4.2715;-1.9517,-1.6654,5.0498;-.3528,-1.9109,4.3572;-1.8946,-1.4816,2.8933;-1.2033,-1.1078,2.1126;-2.8044,-.8546,2.8173;-2.2558,-2.9356,2.5946;-2.9692,-3.325,3.3432;-2.7147,-3.0507,1.5953;-1.3588,-3.5801,2.6323;-.0294,-2.2112,7.4768;-1.0688,-.094,7.1451;-2.0141,.4253,7.3412;-1.9571,-1.717,8.5747;-1.1925,1.4727,12.382;-.7323,1.7108,13.3591;-1.73,.5124,12.4843;-1.9475,2.2507,12.165;-.1522,1.3976,11.2667;.3899,2.3583,11.1916;.606,.6328,11.5246;-.76,1.0655,9.8988;-1.4698,1.8609,9.6085;-1.3096,.1105,9.9419;.3264,.9998,8.8345;.7898,2.0146,8.3309;.8958,.038,8.8086;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603428360321</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">0.000220757203 0.000039198691 0.011205610234 0.004111705906</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002038438579 0.001358959053</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.000171883 0.000007279 0.000140018 0.000260650 0.000330816 0.000378962 0.000574712 0.000720808 0.001224377 0.001579288 0.001829725 0.002188581 0.002551401 0.003085512 0.003399970 0.003545773 0.004297373 0.005693455 0.006697318 0.007959765 0.010056822 0.013421315 0.014109695 0.015861785 0.020522199 0.021717307 0.024555673 0.025968126 0.026557946 0.027433951 0.029780931 0.031622472 0.033669235 0.036623078 0.038772964 0.041026281 0.041180995 0.045656197 0.047742827 0.050603949 0.050858954 0.051102579 0.053223490 0.062468115 0.062827461 0.064294679 0.067410660 0.070288364 0.072949850 0.073325921 0.074594802 0.077125642 0.078226558 0.079714742 0.081002631 0.081846519 0.086144728 0.094101507 0.103714527 0.107200950 0.108648740 0.112047092 0.113005726 0.113630757 0.120405491 0.129580459 0.134460024 0.137205601 0.138224591 0.144268150 0.147619304 0.155518455 0.158203602 0.162687569 0.167851567 0.169845582 0.185937143 0.191763647 0.195942940 0.206205625 0.210587682 0.215081554 0.230943589 0.251573872 0.255613955 0.276175993 0.303591973 0.329375363 0.372822769 0.426364327 0.437894501 0.486083279 0.533030337 0.548827092 0.578090488 0.593479867 0.606529231 0.647913061 0.736887393 0.748124048 0.751884897 0.757607942 0.770799766 0.774236598 0.779217148 0.784521266 0.787985716 0.796006743 0.806446382 0.813692940 0.816019772 0.819148621 0.847546056 0.859695351 0.862953903 0.865509582 0.881154724 0.885484881 0.900061942 0.906233868 0.922436293 0.927440193 0.941421678 0.972298540 1.457226856 1.561663882</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.42810884" y3="-5.4573595" z3="8.89610784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.39240542" y3="-5.75607121" z3="9.1409133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.848804" y3="-6.22912609" z3="8.22698465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.01065308" y3="-5.47673154" z3="9.83680366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.45846784" y3="-4.07585942" z3="8.24872709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.49514886" y3="-3.79828687" z3="7.982291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.86947172" y3="-4.07891543" z3="7.31647355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.87820626" y3="-2.9889176" z3="9.15168297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.82958939" y3="-3.24083139" z3="9.39126989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.4558467" y3="-2.9362574" z3="10.09477613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.93122063" y3="-1.39184535" z3="7.65789517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.23990951" y3="0.33939318" z3="5.97197317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.7032682" y3="-0.23854251" z3="5.98004136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.05366318" y3="1.40193525" z3="6.09271306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.90705723" y3="0.16277513" z3="4.59631657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.23710534" y3="0.56040193" z3="3.80486344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.83055598" y3="0.77624637" z3="4.55706304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26367554" y3="-1.28609269" z3="4.26979395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95252922" y3="-1.66263153" z3="5.04810229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35512002" y3="-1.91202208" z3="4.35380695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.8967026" y3="-1.4757565" z3="2.89181054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.20494047" y3="-1.10279531" z3="2.11115609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.80467978" y3="-0.84602911" z3="2.81757788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.26251671" y3="-2.92818082" z3="2.5911128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.97644592" y3="-3.3167275" z3="3.33965745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.72260506" y3="-3.04019181" z3="1.59204151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.36743774" y3="-3.57542169" z3="2.6269754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.02782447" y3="-2.21513676" z3="7.47613648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.06410251" y3="-0.09648227" z3="7.1445423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.00918078" y3="0.42369385" z3="7.33971271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.95548465" y3="-1.71881296" z3="8.57288835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.19912344" y3="1.47368008" z3="12.37830096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.74124544" y3="1.71277576" z3="13.35581996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.7374198" y3="0.51391206" z3="12.48057694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.9530334" y3="2.25141454" z3="12.15851254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.15644573" y3="1.39670779" z3="11.26522552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.38640285" y3="2.35690175" z3="11.19018866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.60058443" y3="0.63159281" z3="11.52540412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.76168378" y3="1.06365419" z3="9.89639206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.47022931" y3="1.85940331" z3="9.60390534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.31224538" y3="0.10922267" z3="9.93946257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.32674174" y3="0.9963266" z3="8.83430942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.79185518" y3="2.01038642" z3="8.33080481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.89634517" y3="0.03398898" z3="8.81125937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4281,-5.4574,8.8961;-1.3924,-5.7561,9.1409;-2.8488,-6.2291,8.227;-3.0107,-5.4767,9.8368;-2.4585,-4.0759,8.2487;-3.4951,-3.7983,7.9823;-1.8695,-4.0789,7.3165;-1.8782,-2.9889,9.1517;-.8296,-3.2408,9.3913;-2.4558,-2.9363,10.0948;-.9312,-1.3918,7.6579;-.2399,.3394,5.972;.7033,-.2385,5.98;.0537,1.4019,6.0927;-.9071,.1628,4.5963;-.2371,.5604,3.8049;-1.8306,.7762,4.5571;-1.2637,-1.2861,4.2698;-1.9525,-1.6626,5.0481;-.3551,-1.912,4.3538;-1.8967,-1.4758,2.8918;-1.2049,-1.1028,2.1112;-2.8047,-.846,2.8176;-2.2625,-2.9282,2.5911;-2.9764,-3.3167,3.3397;-2.7226,-3.0402,1.592;-1.3674,-3.5754,2.627;-.0278,-2.2151,7.4761;-1.0641,-.0965,7.1445;-2.0092,.4237,7.3397;-1.9555,-1.7188,8.5729;-1.1991,1.4737,12.3783;-.7412,1.7128,13.3558;-1.7374,.5139,12.4806;-1.953,2.2514,12.1585;-.1564,1.3967,11.2652;.3864,2.3569,11.1902;.6006,.6316,11.5254;-.7617,1.0637,9.8964;-1.4702,1.8594,9.6039;-1.3122,.1092,9.9395;.3267,.9963,8.8343;.7919,2.0104,8.3308;.8963,.034,8.8113;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603428170444</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">0.000271056404 0.000058406259 0.016928101613 0.005459613343</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001660171068 0.001106780712</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.000122583 -0.000034147 0.000140041 0.000260642 0.000331980 0.000382742 0.000552299 0.000728553 0.001223134 0.001577286 0.001820871 0.002189008 0.002551447 0.003082392 0.003398639 0.003546168 0.004297571 0.005693781 0.006703607 0.007955712 0.010056697 0.013409413 0.014110170 0.015862620 0.020522167 0.021707378 0.024556437 0.025970947 0.026558063 0.027434059 0.029781545 0.031622660 0.033668861 0.036624017 0.038772843 0.041026187 0.041180293 0.045654156 0.047742624 0.050604322 0.050858909 0.051102757 0.053221736 0.062468821 0.062828151 0.064293490 0.067411218 0.070288458 0.072949107 0.073326487 0.074596668 0.077126987 0.078226271 0.079715157 0.081002547 0.081847098 0.086143312 0.094103082 0.103713686 0.107201389 0.108649092 0.112047980 0.113005766 0.113630837 0.120405553 0.129580469 0.134459905 0.137205490 0.138222959 0.144269480 0.147619132 0.155518289 0.158203771 0.162687183 0.167851588 0.169846697 0.185937026 0.191767162 0.195943066 0.206205413 0.210592598 0.215082790 0.230944483 0.251568202 0.255620293 0.276176487 0.303589125 0.329374377 0.372812482 0.426364214 0.437895113 0.486084040 0.533025474 0.548825594 0.578091374 0.593480004 0.606527346 0.647913020 0.736897669 0.748124320 0.751885055 0.757608667 0.770799689 0.774235417 0.779199113 0.784522987 0.787984530 0.796007499 0.806446133 0.813691525 0.816017592 0.819148651 0.847546353 0.859693109 0.862954356 0.865512259 0.881155533 0.885486102 0.900064552 0.906234260 0.922432934 0.927438794 0.941421223 0.972301550 1.457245393 1.561663815</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.42633392" y3="-5.45949339" z3="8.90878071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.39182621" y3="-5.75813897" z3="9.1578414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.84496371" y3="-6.23327931" z3="8.24090354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.01186368" y3="-5.47516041" z3="9.84753515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.45419276" y3="-4.08032808" z3="8.25686088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.48997098" y3="-3.80251625" z3="7.98803409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.86378094" y3="-4.08720435" z3="7.32555159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.87460881" y3="-2.99074795" z3="9.15690527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.82569366" y3="-3.24126729" z3="9.39668784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45196068" y3="-2.9363856" z3="10.10007926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.92987214" y3="-1.39626303" z3="7.6584631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.23946301" y3="0.33484682" z3="5.97116739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.70237998" y3="-0.24516804" z3="5.97776584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.05654198" y3="1.39652525" z3="6.09420307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.90682975" y3="0.16337968" z3="4.59505871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.23680482" y3="0.56377205" z3="3.80494421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.83016191" y3="0.77731016" z3="4.55827386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26394205" y3="-1.28433656" z3="4.2633057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95111311" y3="-1.6641898" z3="5.04167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35489213" y3="-1.91040374" z3="4.34257378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.89973464" y3="-1.46838983" z3="2.8858232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.2097608" y3="-1.09136498" z3="2.10537193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.80833818" y3="-0.83890933" z3="2.81641973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.26525178" y3="-2.91979834" z3="2.57920846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.97771299" y3="-3.31214497" z3="3.32731845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.72705744" y3="-3.02765268" z3="1.58043425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.36964093" y3="-3.56668456" z3="2.61043304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.02613654" y3="-2.21955059" z3="7.47771294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.06445331" y3="-0.10207143" z3="7.14268688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.00900441" y3="0.41840829" z3="7.33890905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.95330245" y3="-1.72214439" z3="8.57523819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.20514146" y3="1.47845471" z3="12.37549085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.74899123" y3="1.71649105" z3="13.35466158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.74731968" y3="0.52049863" z3="12.47685893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.95563403" y3="2.25946386" z3="12.15277447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.1590592" y3="1.39628679" z3="11.2659334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.38722165" y3="2.35469605" z3="11.19138818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.59468421" y3="0.62908394" z3="11.5300467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.76083928" y3="1.06283278" z3="9.89568862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.4666699" y3="1.85975815" z3="9.59991845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.3134876" y3="0.10968797" z3="9.93825026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.33064189" y3="0.99115788" z3="8.83707221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.79958898" y3="2.00293312" z3="8.33281348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.89638969" y3="0.027394" z3="8.81531422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4263,-5.4595,8.9088;-1.3918,-5.7581,9.1578;-2.845,-6.2333,8.2409;-3.0119,-5.4752,9.8475;-2.4542,-4.0803,8.2569;-3.49,-3.8025,7.988;-1.8638,-4.0872,7.3256;-1.8746,-2.9907,9.1569;-.8257,-3.2413,9.3967;-2.452,-2.9364,10.1001;-.9299,-1.3963,7.6585;-.2395,.3348,5.9712;.7024,-.2452,5.9778;.0565,1.3965,6.0942;-.9068,.1634,4.5951;-.2368,.5638,3.8049;-1.8302,.7773,4.5583;-1.2639,-1.2843,4.2633;-1.9511,-1.6642,5.0417;-.3549,-1.9104,4.3426;-1.8997,-1.4684,2.8858;-1.2098,-1.0914,2.1054;-2.8083,-.8389,2.8164;-2.2653,-2.9198,2.5792;-2.9777,-3.3121,3.3273;-2.7271,-3.0277,1.5804;-1.3696,-3.5667,2.6104;-.0261,-2.2196,7.4777;-1.0645,-.1021,7.1427;-2.009,.4184,7.3389;-1.9533,-1.7221,8.5752;-1.2051,1.4785,12.3755;-.749,1.7165,13.3547;-1.7473,.5205,12.4769;-1.9556,2.2595,12.1528;-.1591,1.3963,11.2659;.3872,2.3547,11.1914;.5947,.6291,11.53;-.7608,1.0628,9.8957;-1.4667,1.8598,9.5999;-1.3135,.1097,9.9383;.3306,.9912,8.8371;.7996,2.0029,8.3328;.8964,.0274,8.8153;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603426827667</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">0.000582331974 0.000113376489 0.022132917397 0.007731803093</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">-0.000289589 -0.000003744 0.000088564 0.000279810 0.000323099 0.000372192 0.000558824 0.000739916 0.001220794 0.001557026 0.001799580 0.002168046 0.002544899 0.003081303 0.003359360 0.003542782 0.004297572 0.005698185 0.006713997 0.007954959 0.010056529 0.013403512 0.014111677 0.015864363 0.020521855 0.021707497 0.024559226 0.025977158 0.026558372 0.027434279 0.029783461 0.031622934 0.033668688 0.036630574 0.038773385 0.041027781 0.041179888 0.045655256 0.047742570 0.050606328 0.050861925 0.051102879 0.053220789 0.062469067 0.062830232 0.064305802 0.067412572 0.070289028 0.072949885 0.073327951 0.074605653 0.077126749 0.078226433 0.079716730 0.081003303 0.081847442 0.086145579 0.094106807 0.103713653 0.107202490 0.108650345 0.112051698 0.113005800 0.113630695 0.120405875 0.129580606 0.134460753 0.137206026 0.138224782 0.144279230 0.147620337 0.155519157 0.158203484 0.162688450 0.167851956 0.169848549 0.185937130 0.191771042 0.195944300 0.206215272 0.210596170 0.215107820 0.230941779 0.251596052 0.255642162 0.276176477 0.303591314 0.329374890 0.372821164 0.426364152 0.437896541 0.486084242 0.533032787 0.548826122 0.578093084 0.593480122 0.606529878 0.647913476 0.736917390 0.748124843 0.751885514 0.757611681 0.770799758 0.774238199 0.779200104 0.784528781 0.787982823 0.796009051 0.806446511 0.813693726 0.816017878 0.819148960 0.847546151 0.859697020 0.862953848 0.865518632 0.881157462 0.885488125 0.900071003 0.906234234 0.922433156 0.927438009 0.941420374 0.972303611 1.457270446 1.561663842</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.43071738" y3="-5.45558656" z3="8.89139827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.39517887" y3="-5.75502331" z3="9.13570848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.85123952" y3="-6.22575026" z3="8.22041871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.01348711" y3="-5.47701055" z3="9.83187353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.46080735" y3="-4.07269699" z3="8.24726098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.49738862" y3="-3.79426394" z3="7.98161349">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-1.87189701" y3="-4.07383083" z3="7.31493686">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-1.88017056" y3="-2.98774951" z3="9.15238946">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-0.83143584" y3="-3.2403148" z3="9.39085368">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45739217" y3="-2.93732663" z3="10.09591029">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.24139192" y3="0.56225458" z3="3.80341469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26280518" y3="-1.28751646" z3="4.26790251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.94998969" y3="-1.666092" z3="5.0467405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35185228" y3="-1.9100245" z3="4.35199671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.89556108" y3="-1.4802519" z3="2.89028013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        <atom elementType="H" id="a22" x3="-1.20563116" y3="-1.1049057" z3="2.10911021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a25" x3="-2.96772061" y3="-3.32521339" z3="3.33974962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.71591605" y3="-3.04869742" z3="1.59180193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.35809441" y3="-3.57790676" z3="2.62632963">
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.01709284" y3="0.4243953" z3="7.33981493">
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                        </atom>
                        <atom elementType="O" id="a31" x3="-1.95782967" y3="-1.71651803" z3="8.57653045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.19526003" y3="1.4734143" z3="12.3820002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.7373938" y3="1.71244438" z3="13.35988738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.73372787" y3="0.5135069" z3="12.48406016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.94897219" y3="2.25159654" z3="12.16191021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.15214739" y3="1.39623227" z3="11.26935739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.39180025" y3="2.35603423" z3="11.19560209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.60388575" y3="0.62995403" z3="11.52929634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.75721767" y3="1.06521758" z3="9.8997926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.46508933" y3="1.8617763" z3="9.60795869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.30821281" y3="0.11096023" z3="9.94094127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.33162009" y3="0.9983089" z3="8.83858879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.79733983" y3="2.01127595" z3="8.33493324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.89580084" y3="0.03343687" z3="8.80820427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4307,-5.4556,8.8914;-1.3952,-5.755,9.1357;-2.8512,-6.2258,8.2204;-3.0135,-5.477,9.8319;-2.4608,-4.0727,8.2473;-3.4974,-3.7943,7.9816;-1.8719,-4.0738,7.3149;-1.8802,-2.9877,9.1524;-.8314,-3.2403,9.3909;-2.4574,-2.9373,10.0959;-.9355,-1.3891,7.6585;-.2477,.342,5.9709;.6972,-.2331,5.9808;.0427,1.4055,6.0911;-.9115,.1628,4.5939;-.2414,.5623,3.8034;-1.837,.7732,4.5527;-1.2628,-1.2875,4.2679;-1.95,-1.6661,5.0467;-.3519,-1.91,4.352;-1.8956,-1.4803,2.8903;-1.2056,-1.1049,2.1091;-2.8061,-.8542,2.8162;-2.2558,-2.9343,2.5906;-2.9677,-3.3252,3.3397;-2.7159,-3.0487,1.5918;-1.3581,-3.5779,2.6263;-.0303,-2.2112,7.4776;-1.0731,-.0964,7.1415;-2.0171,.4244,7.3398;-1.9578,-1.7165,8.5765;-1.1953,1.4734,12.382;-.7374,1.7124,13.3599;-1.7337,.5135,12.4841;-1.949,2.2516,12.1619;-.1521,1.3962,11.2694;.3918,2.356,11.1956;.6039,.63,11.5293;-.7572,1.0652,9.8998;-1.4651,1.8618,9.608;-1.3082,.111,9.9409;.3316,.9983,8.8386;.7973,2.0113,8.3349;.8958,.0334,8.8082;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603428105971</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">0.000201469815 0.000039958716 0.009470070836 0.003923745715</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002233585216 0.001489056810</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.000098882 0.000027304 0.000120539 0.000262363 0.000321520 0.000373881 0.000583283 0.000744072 0.001221384 0.001558375 0.001803887 0.002168467 0.002544573 0.003081043 0.003356089 0.003542102 0.004297211 0.005697883 0.006715407 0.007956056 0.010056615 0.013412783 0.014112547 0.015865085 0.020521973 0.021709608 0.024560710 0.025979980 0.026559650 0.027434468 0.029783961 0.031623206 0.033668758 0.036635118 0.038774253 0.041028078 0.041180156 0.045658768 0.047742870 0.050606351 0.050862848 0.051102907 0.053223338 0.062469696 0.062830739 0.064306964 0.067412977 0.070288598 0.072953871 0.073328238 0.074612380 0.077128852 0.078226720 0.079716858 0.081003647 0.081847740 0.086148442 0.094108323 0.103714959 0.107202794 0.108650563 0.112053156 0.113005902 0.113630683 0.120405997 0.129580659 0.134461245 0.137205984 0.138226465 0.144282691 0.147622977 0.155519677 0.158203708 0.162688268 0.167852041 0.169848366 0.185937280 0.191773867 0.195945432 0.206221202 0.210602367 0.215121205 0.230941784 0.251608252 0.255657012 0.276177162 0.303593461 0.329377131 0.372849839 0.426364256 0.437897107 0.486084409 0.533037747 0.548826484 0.578093876 0.593480506 0.606553981 0.647914024 0.736953958 0.748125439 0.751885716 0.757613416 0.770799720 0.774240733 0.779255831 0.784533639 0.787984126 0.796010269 0.806446569 0.813696625 0.816024640 0.819149003 0.847546692 0.859704223 0.862954204 0.865523384 0.881160156 0.885490897 0.900075195 0.906235200 0.922433628 0.927439266 0.941421057 0.972319405 1.457336010 1.561664352</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.43426292" y3="-5.45381424" z3="8.88366713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.39913643" y3="-5.75440077" z3="9.12821003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.85472111" y3="-6.22249093" z3="8.21094864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.01774953" y3="-5.4765139" z3="9.82362991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.46305884" y3="-4.06975065" z3="8.24200432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.49926064" y3="-3.79011" z3="7.97625963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.87364635" y3="-4.06967358" z3="7.31000549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.88231885" y3="-2.98677579" z3="9.1493908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.83385558" y3="-3.24022933" z3="9.38804893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.4600275" y3="-2.93750668" z3="10.09261109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.93639725" y3="-1.386124" z3="7.65875762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.24930984" y3="0.34564266" z3="5.97168931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.696639" y3="-0.22768144" z3="5.98182522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.03914706" y3="1.40979683" z3="6.09034317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.91383299" y3="0.16272398" z3="4.59554711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.24475675" y3="0.56184213" z3="3.80403772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.84033267" y3="0.77150448" z3="4.55373382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26277872" y3="-1.28879344" z3="4.27216235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95064494" y3="-1.66678202" z3="5.05069315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35116406" y3="-1.9099285" z3="4.35890952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.89325401" y3="-1.48540455" z3="2.89400139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.20260874" y3="-1.11085877" z3="2.11304339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.80454884" y3="-0.86075035" z3="2.81713279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.25093951" y3="-2.94066846" z3="2.59691968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.96355595" y3="-3.33096404" z3="3.34587171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.70936405" y3="-3.05803725" z3="1.5976771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.35237067" y3="-3.58295005" z3="2.63552922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.03168397" y3="-2.20807888" z3="7.47646144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.07266803" y3="-0.09184246" z3="7.14424024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.01758713" y3="0.42768638" z3="7.34144058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.9589974" y3="-1.714485" z3="8.57553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.18904951" y3="1.47003373" z3="12.38422322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.72816654" y3="1.70716796" z3="13.3611156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.72650041" y3="0.50958409" z3="12.48594033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.9440963" y3="2.24815934" z3="12.16841185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.14952629" y3="1.39598329" z3="11.26800097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.39294513" y3="2.35653314" z3="11.19391029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.60840496" y3="0.63037394" z3="11.5242899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.75855372" y3="1.06610238" z3="9.90004333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.46818614" y3="1.86229702" z3="9.61145474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.30856262" y3="0.11135533" z3="9.94215524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.32694747" y3="1.00158631" z3="8.83492921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.78985393" y3="2.01648837" z3="8.33157511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.89517548" y3="0.03914105" z3="8.8060006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4343,-5.4538,8.8837;-1.3991,-5.7544,9.1282;-2.8547,-6.2225,8.2109;-3.0177,-5.4765,9.8236;-2.4631,-4.0698,8.242;-3.4993,-3.7901,7.9763;-1.8736,-4.0697,7.31;-1.8823,-2.9868,9.1494;-.8339,-3.2402,9.388;-2.46,-2.9375,10.0926;-.9364,-1.3861,7.6588;-.2493,.3456,5.9717;.6966,-.2277,5.9818;.0391,1.4098,6.0903;-.9138,.1627,4.5955;-.2448,.5618,3.804;-1.8403,.7715,4.5537;-1.2628,-1.2888,4.2722;-1.9506,-1.6668,5.0507;-.3512,-1.9099,4.3589;-1.8933,-1.4854,2.894;-1.2026,-1.1109,2.113;-2.8045,-.8608,2.8171;-2.2509,-2.9407,2.5969;-2.9636,-3.331,3.3459;-2.7094,-3.058,1.5977;-1.3524,-3.583,2.6355;-.0317,-2.2081,7.4765;-1.0727,-.0918,7.1442;-2.0176,.4277,7.3414;-1.959,-1.7145,8.5755;-1.189,1.47,12.3842;-.7282,1.7072,13.3611;-1.7265,.5096,12.4859;-1.9441,2.2482,12.1684;-.1495,1.396,11.268;.3929,2.3565,11.1939;.6084,.6304,11.5243;-.7586,1.0661,9.9;-1.4682,1.8623,9.6115;-1.3086,.1114,9.9422;.3269,1.0016,8.8349;.7899,2.0165,8.3316;.8952,.0391,8.806;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603428332837</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">0.000190429952 0.000034171478 0.002826458384 0.000848392205</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002363073636 0.001575382424</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.000204458 0.000037277 0.000128048 0.000269467 0.000330678 0.000371550 0.000558626 0.000734114 0.001220427 0.001551399 0.001800560 0.002169403 0.002545944 0.003082236 0.003363551 0.003542717 0.004296443 0.005696459 0.006734994 0.007955365 0.010056802 0.013410509 0.014111545 0.015865097 0.020522273 0.021704453 0.024562925 0.025988581 0.026562655 0.027434819 0.029784536 0.031623421 0.033668788 0.036638909 0.038775078 0.041029370 0.041180038 0.045659736 0.047743217 0.050607116 0.050863608 0.051104573 0.053224585 0.062470079 0.062832428 0.064305780 0.067413766 0.070288900 0.072957789 0.073329811 0.074619025 0.077131284 0.078226064 0.079717794 0.081004127 0.081848255 0.086149879 0.094108876 0.103715284 0.107203260 0.108650813 0.112053398 0.113006142 0.113631062 0.120406062 0.129580788 0.134461896 0.137206071 0.138226385 0.144290291 0.147625813 0.155520059 0.158203846 0.162688392 0.167856170 0.169848083 0.185937193 0.191776521 0.195945398 0.206235250 0.210614193 0.215147164 0.230948718 0.251616481 0.255672440 0.276180943 0.303596038 0.329378316 0.372885477 0.426364693 0.437897425 0.486085015 0.533044691 0.548826545 0.578094548 0.593481088 0.606574241 0.647914040 0.736969583 0.748125964 0.751885977 0.757613612 0.770799905 0.774241268 0.779304410 0.784535864 0.787987190 0.796010653 0.806447053 0.813697196 0.816030936 0.819149100 0.847547971 0.859705616 0.862954273 0.865524130 0.881161739 0.885491831 0.900076170 0.906236316 0.922434679 0.927439894 0.941421284 0.972334480 1.457358019 1.561664749</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="-2.43305964" y3="-5.45425023" z3="8.88466955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.39781735" y3="-5.75438572" z3="9.12938271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.85329574" y3="-6.22333859" z3="8.21225472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.01657463" y3="-5.47678285" z3="9.82463925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.46222548" y3="-4.07043191" z3="8.24243289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.49850831" y3="-3.79126875" z3="7.97639532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.87264726" y3="-4.07048555" z3="7.31053942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.88196324" y3="-2.98694759" z3="9.14953174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.83350024" y3="-3.24008076" z3="9.38856379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45992999" y3="-2.93746826" z3="10.09258686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.93587888" y3="-1.38661487" z3="7.6586896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.24827631" y3="0.34489021" z3="5.97163737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.69737331" y3="-0.22895257" z3="5.98175923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.04074753" y3="1.408878" z3="6.09047033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.91285054" y3="0.16257926" z3="4.59542332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.24345993" y3="0.56125965" z3="3.80397547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.83889788" y3="0.77205573" z3="4.55363641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26292393" y3="-1.28860675" z3="4.27188534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95106948" y3="-1.66610427" z3="5.05038933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35181176" y3="-1.91047283" z3="4.35853665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.89358981" y3="-1.48452679" z3="2.89371118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.2025457" y3="-1.11080845" z3="2.11275502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.80413369" y3="-0.85884872" z3="2.81682541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.25296514" y3="-2.93929561" z3="2.59663904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.96600118" y3="-3.32872984" z3="3.3455917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.71152882" y3="-3.05609858" z3="1.59740687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.35519713" y3="-3.58261909" z3="2.63523626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.03110059" y3="-2.20860905" z3="7.47678742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.07200536" y3="-0.09244259" z3="7.14398536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.01688327" y3="0.4272606" z3="7.34098685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.95875968" y3="-1.7148831" z3="8.57519166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.19045447" y3="1.47054243" z3="12.38365191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.73013596" y3="1.70774389" z3="13.36070213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.7282605" y3="0.51032313" z3="12.48522576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.94510995" y3="2.24876118" z3="12.16722507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.15032078" y3="1.39599605" z3="11.26805284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.3924781" y3="2.3563644" z3="11.19411981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.60722717" y3="0.6301838" z3="11.5248536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.75872093" y3="1.06611716" z3="9.89980181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.46795858" y3="1.86249343" z3="9.61073053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.30903856" y3="0.11152077" z3="9.94171496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.32731789" y3="1.00120984" z3="8.83531595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.79063012" y3="2.01585655" z3="8.33192591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.89526478" y3="0.03840457" z3="8.80653653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" 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:-2.4331,-5.4543,8.8847;-1.3978,-5.7544,9.1294;-2.8533,-6.2233,8.2123;-3.0166,-5.4768,9.8246;-2.4622,-4.0704,8.2424;-3.4985,-3.7913,7.9764;-1.8726,-4.0705,7.3105;-1.882,-2.9869,9.1495;-.8335,-3.2401,9.3886;-2.4599,-2.9375,10.0926;-.9359,-1.3866,7.6587;-.2483,.3449,5.9716;.6974,-.229,5.9818;.0407,1.4089,6.0905;-.9129,.1626,4.5954;-.2435,.5613,3.804;-1.8389,.7721,4.5536;-1.2629,-1.2886,4.2719;-1.9511,-1.6661,5.0504;-.3518,-1.9105,4.3585;-1.8936,-1.4845,2.8937;-1.2025,-1.1108,2.1128;-2.8041,-.8588,2.8168;-2.253,-2.9393,2.5966;-2.966,-3.3287,3.3456;-2.7115,-3.0561,1.5974;-1.3552,-3.5826,2.6352;-.0311,-2.2086,7.4768;-1.072,-.0924,7.144;-2.0169,.4273,7.341;-1.9588,-1.7149,8.5752;-1.1905,1.4705,12.3837;-.7301,1.7077,13.3607;-1.7283,.5103,12.4852;-1.9451,2.2488,12.1672;-.1503,1.396,11.2681;.3925,2.3564,11.1941;.6072,.6302,11.5249;-.7587,1.0661,9.8998;-1.468,1.8625,9.6107;-1.309,.1115,9.9417;.3273,1.0012,8.8353;.7906,2.0159,8.3319;.8953,.0384,8.8065;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-774.603428409253</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">-28.26544475 17.15195975 30.39360804 35.29310072 44.79403452 49.47657540 60.51956663 81.91410291 86.12372057 94.64525577 111.11611286 117.88944765 120.14169800 135.50689741 158.83734627 166.42460445 227.96617379 237.50489189 254.67710430 261.61391425 262.73162441 288.11740753 314.59883036 355.90523092 367.03763204 384.68859173 417.51493248 472.72604921 512.56849424 545.84507240 559.50235367 677.04421364 724.33360958 744.08935509 768.54252486 769.35119128 779.67690758 804.57186785 821.94546768 885.11146249 900.18339530 904.85020433 906.55003103 915.50486854 927.43355376 949.35515103 980.52980486 997.64460042 1015.63374021 1050.90065469 1069.55203239 1076.79489635 1085.91528947 1108.46383580 1124.64023342 1129.54843025 1139.74051574 1146.95250900 1158.11262444 1185.91784339 1191.53529456 1206.03026176 1242.00991573 1256.74148345 1263.08899932 1293.39557538 1304.00755769 1309.55643073 1321.62381326 1328.29588541 1332.76299959 1340.53585586 1347.47278463 1369.60675135 1381.48897415 1391.45533391 1414.27465089 1416.31826690 1417.16053656 1420.41351142 1430.66249513 1439.40816158 1463.77803667 1474.08336883 1475.81640675 1476.87362382 1482.13078390 1489.55263964 1490.12089435 1490.43424307 1490.68576567 1491.34949166 1493.88296405 1500.76028575 1501.58218340 1502.41751124 1509.33479219 1742.00328149 1776.42717982 2925.54979357 2978.70508180 3002.38645178 3010.22827231 3013.05970721 3013.51653810 3017.99799779 3020.68096057 3021.45495704 3026.29674338 3035.06007794 3044.20131328 3051.22067372 3053.44440007 3069.78577381 3072.61112339 3083.27683423 3091.77548177 3093.27223052 3100.77509027 3103.58878770 3108.82443712 3109.71256957 3112.73974335 3123.64635462 3128.82796930 3165.03719952</array>
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                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-1.0755,-4.7319,-.3584;-.8145,-4.767,-1.4318;-2.0826,-5.1713,-.2453;-.3628,-5.3863,.1786;-1.0251,-3.3007,.1684;-1.3144,-3.2728,1.2352;-1.7398,-2.6667,-.3823;.3564,-2.666,.0201;.6358,-2.6558,-1.0487;1.105,-3.2612,.5779;-.0707,-.3415,-.285;-.6563,2.1026,-.302;-.7391,1.9278,-1.3911;-.0258,3.0076,-.1866;-2.0611,2.4037,.2502;-2.4603,3.3217,-.2306;-1.9867,2.6291,1.334;-3.055,1.2609,.0516;-2.6609,.3604,.5576;-3.0981,.9991,-1.0226;-4.4616,1.5625,.5673;-4.859,2.4619,.0573;-4.408,1.8229,1.6424;-5.4355,.4011,.3761;-5.077,-.5028,.9009;-6.4443,.64,.7604;-5.5327,.1406,-.6935;-.44,-.6401,-1.426;.0328,.9212,.3092;.2733,.9526,1.3783;.4081,-1.3739,.551;5.3077,-.3528,.9904;6.3512,-.482,.648;4.8735,-1.3575,1.1448;5.3342,.1487,1.9751;4.4771,.4511,-.0075;4.9364,1.4441,-.1665;4.492,-.0588,-.9904;3.0232,.6454,.439;3.002,1.211,1.3878;2.537,-.33,.607;2.2498,1.4472,-.5982;2.3428,2.6656,-.6639;1.893,.8532,-1.4759;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.07549336" y3="-4.73185874" z3="-0.35836999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.81446185" y3="-4.76704465" z3="-1.43183027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.08262684" y3="-5.17133929" z3="-0.24533909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.36277176" y3="-5.38629312" z3="0.17855092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02510499" y3="-3.3006961" z3="0.16841861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.3144041" y3="-3.27276061" z3="1.23524371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.73978518" y3="-2.66669638" z3="-0.38231227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="0.35642426" y3="-2.6659908" z3="0.02010481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="0.63579876" y3="-2.65581047" z3="-1.04869527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="1.1050258" y3="-3.26123646" z3="0.57789069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.07067334" y3="-0.34150643" z3="-0.28503573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.65632128" y3="2.10262575" z3="-0.30196869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.73912103" y3="1.92776185" z3="-1.39110505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.02581828" y3="3.00755302" z3="-0.18664886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06106166" y3="2.4036639" z3="0.25024668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.46029077" y3="3.32172227" z3="-0.23059061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.98668438" y3="2.6290875" z3="1.33395495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-3.05495508" y3="1.26090392" z3="0.05164028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.66087902" y3="0.36044973" z3="0.55760812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-3.09812138" y3="0.99907832" z3="-1.02257352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-4.46158637" y3="1.56248704" z3="0.56731864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-4.85899811" y3="2.46194449" z3="0.05727934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-4.40804935" y3="1.82292335" z3="1.64239135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-5.43548765" y3="0.40114574" z3="0.37611845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-5.07701562" y3="-0.50277008" z3="0.90094557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-6.44428903" y3="0.64004694" z3="0.7603508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-5.53273323" y3="0.14060802" z3="-0.69346354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.4400343" y3="-0.64014655" z3="-1.42598847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="0.03284268" y3="0.92122565" z3="0.30920739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.27326289" y3="0.95261533" z3="1.37827617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="0.40808718" y3="-1.37392981" z3="0.55097355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="5.30766694" y3="-0.35284453" z3="0.99040641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="6.35116043" y3="-0.48204395" z3="0.64804162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="4.87352591" y3="-1.3574634" z3="1.14479605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="5.33420457" y3="0.14873476" z3="1.97513168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="4.47711047" y3="0.45107406" z3="-0.00753518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="4.93643693" y3="1.4441273" z3="-0.16649603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="4.49204378" y3="-0.05882054" z3="-0.99042807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="3.02315864" y3="0.64535288" z3="0.43896399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="3.0020122" y3="1.21104119" z3="1.38782909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="2.53701263" y3="-0.32998849" z3="0.60698697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="2.2497595" y3="1.44715751" z3="-0.5982373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="2.34275513" y3="2.6656007" z3="-0.66393141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="1.8929949" y3="0.85315213" z3="-1.47588333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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:-1.0755,-4.7319,-.3584;-.8145,-4.767,-1.4318;-2.0826,-5.1713,-.2453;-.3628,-5.3863,.1786;-1.0251,-3.3007,.1684;-1.3144,-3.2728,1.2352;-1.7398,-2.6667,-.3823;.3564,-2.666,.0201;.6358,-2.6558,-1.0487;1.105,-3.2612,.5779;-.0707,-.3415,-.285;-.6563,2.1026,-.302;-.7391,1.9278,-1.3911;-.0258,3.0076,-.1866;-2.0611,2.4037,.2502;-2.4603,3.3217,-.2306;-1.9867,2.6291,1.334;-3.055,1.2609,.0516;-2.6609,.3604,.5576;-3.0981,.9991,-1.0226;-4.4616,1.5625,.5673;-4.859,2.4619,.0573;-4.408,1.8229,1.6424;-5.4355,.4011,.3761;-5.077,-.5028,.9009;-6.4443,.64,.7604;-5.5327,.1406,-.6935;-.44,-.6401,-1.426;.0328,.9212,.3092;.2733,.9526,1.3783;.4081,-1.3739,.551;5.3077,-.3528,.9904;6.3512,-.482,.648;4.8735,-1.3575,1.1448;5.3342,.1487,1.9751;4.4771,.4511,-.0075;4.9364,1.4441,-.1665;4.492,-.0588,-.9904;3.0232,.6454,.439;3.002,1.211,1.3878;2.537,-.33,.607;2.2498,1.4472,-.5982;2.3428,2.6656,-.6639;1.893,.8532,-1.4759;</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">-774.603428409253</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.392851230763</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-774.210577178490</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">0.411334294181</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.415111032458</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-774.188317376795</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>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000054362312</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber" units="nonsi2:hartree.K-1">1</scalar>
                     <list cmlx:templateRef="entropy-rot"/>
                     <scalar cmlx:templateRef="entropy-vib" dataType="xsd:double" dictRef="cc:s.vib" units="nonsi2:hartree.K-1">0.000127077236</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.340885010975</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-774.262543398278</scalar>
                  </module>
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603428409253</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.392851230763</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-774.210577178490</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">0.411334294181</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.415111032458</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-774.188317376795</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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</module>
