<?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="-2.03516039" y3="-4.67842672" z3="8.08063528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.58027088" y3="-4.93822671" z3="9.00773619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.2173823" y3="-5.48011138" z3="7.34219468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.47082963" y3="-3.74396214" z3="7.68938212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.54345446" y3="-4.49362957" z3="8.34397298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.02292928" y3="-4.25628977" z3="7.4011104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.10277406" y3="-5.43214945" z3="8.73374601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.24138264" y3="-3.36782011" z3="9.33508744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="0.85163437" y3="-3.24142741" z3="9.42192234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.65332521" y3="-3.61959539" z3="10.3302891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.23730232" y3="-1.44697267" z3="7.92598361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.70057883" y3="0.34074099" z3="6.22837161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.36085814" y3="0.16912642" z3="5.9693939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.82236971" y3="1.43874231" z3="6.31795756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.58027116" y3="-0.17583895" z3="5.0765351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.33084508" y3="0.37053402" z3="4.14269936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.6421918" y3="0.05801123" z3="5.29656085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.44953039" y3="-1.67801515" z3="4.83065413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.72219688" y3="-2.21061689" z3="5.76025352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.3865735" y3="-1.92706354" z3="4.65049851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-2.30693853" y3="-2.20614481" z3="3.68175172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.02254775" y3="-1.69817241" z3="2.73944091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-3.36569766" y3="-1.93750554" z3="3.86386365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.19307482" y3="-3.71873692" z3="3.49938113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.5015195" y3="-4.24868974" z3="4.4188754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.82350661" y3="-4.08416778" z3="2.66802153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.14882884" y3="-4.01246671" z3="3.28811082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.85360229" y3="-1.83691181" z3="7.50995805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.96815764" y3="-0.29784474" z3="7.55866342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.00233466" y3="-0.26362279" z3="7.92466366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-0.8489836" y3="-2.15839917" z3="8.97071152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.07362895" y3="3.09260337" z3="10.58317971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-3.09460637" y3="3.51447231" z3="10.64728937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.52376902" y3="3.5957772" z3="9.77280084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.55924061" y3="3.31085567" z3="11.5389533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.10578998" y3="1.58855691" z3="10.31117691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.67428757" y3="1.08167496" z3="11.11507069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.65692535" y3="1.39946427" z3="9.3727196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.72356583" y3="0.94413731" z3="10.19458209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.79718318" y3="-0.15111536" z3="10.29101648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.08624227" y3="1.29859299" z3="11.03553594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.02578666" y3="1.27486697" z3="8.90101948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-0.10111309" y3="2.36069239" z3="8.329724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.97706712" y3="0.69446165" z3="8.79087795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" 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 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.0352,-4.6784,8.0806;-2.5803,-4.9382,9.0077;-2.2174,-5.4801,7.3422;-2.4708,-3.744,7.6894;-.5435,-4.4936,8.344;-.0229,-4.2563,7.4011;-.1028,-5.4321,8.7337;-.2414,-3.3678,9.3351;.8516,-3.2414,9.4219;-.6533,-3.6196,10.3303;-.2373,-1.447,7.926;-.7006,.3407,6.2284;.3609,.1691,5.9694;-.8224,1.4387,6.318;-1.5803,-.1758,5.0765;-1.3308,.3705,4.1427;-2.6422,.058,5.2966;-1.4495,-1.678,4.8307;-1.7222,-2.2106,5.7603;-.3866,-1.9271,4.6505;-2.3069,-2.2061,3.6818;-2.0225,-1.6982,2.7394;-3.3657,-1.9375,3.8639;-2.1931,-3.7187,3.4994;-2.5015,-4.2487,4.4189;-2.8235,-4.0842,2.668;-1.1488,-4.0125,3.2881;.8536,-1.8369,7.51;-.9682,-.2978,7.5587;-2.0023,-.2636,7.9247;-.849,-2.1584,8.9707;-2.0736,3.0926,10.5832;-3.0946,3.5145,10.6473;-1.5238,3.5958,9.7728;-1.5592,3.3109,11.539;-2.1058,1.5886,10.3112;-2.6743,1.0817,11.1151;-2.6569,1.3995,9.3727;-.7236,.9441,10.1946;-.7972,-.1511,10.291;-.0862,1.2986,11.0355;.0258,1.2749,8.901;-.1011,2.3607,8.3297;.9771,.6945,8.7909;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.607013637027</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">0.001787296238 0.000231427019 0.020204968112 0.008703517046</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">-0.006282591 0.000052820 0.000094694 0.000145875 0.000201005 0.000244572 0.000417585 0.000850256 0.000983203 0.001171777 0.001599428 0.001813434 0.002469969 0.003101231 0.003531718 0.003833342 0.004507801 0.005892019 0.007220932 0.008808766 0.010837915 0.011887809 0.013481531 0.015842726 0.016152190 0.020467948 0.024548978 0.026548848 0.027696674 0.031026806 0.032251550 0.033678473 0.035543010 0.040267578 0.041254563 0.044340567 0.046103317 0.046726158 0.048998239 0.050609353 0.050892206 0.051391297 0.055330650 0.058862120 0.059655193 0.062776849 0.064834353 0.066593803 0.070381838 0.071898933 0.073553788 0.075483593 0.077786109 0.079563784 0.081433528 0.083734231 0.085790657 0.099537390 0.100310151 0.103195192 0.105349727 0.109280789 0.110318271 0.113534557 0.115247274 0.116046002 0.131142525 0.135468483 0.137402802 0.138583604 0.149897966 0.157160319 0.165643320 0.167670096 0.169174573 0.178426553 0.185396348 0.190393816 0.195932361 0.203110763 0.209354923 0.213896313 0.231208665 0.246893486 0.258587634 0.280329433 0.308233433 0.335666090 0.371655094 0.420309969 0.429978308 0.479323169 0.497977234 0.541283614 0.581414857 0.607056710 0.632055588 0.649400967 0.743302301 0.746564130 0.749291626 0.758671366 0.770749305 0.773979190 0.775658965 0.784562593 0.796657481 0.800089320 0.806681018 0.807647482 0.814129614 0.822588902 0.848008482 0.852950437 0.853461677 0.863009601 0.886652201 0.896671076 0.899573155 0.903895857 0.905099463 0.921088538 0.937579154 0.969907926 1.441180279 1.562733287</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="-2.03343261" y3="-4.6701879" z3="8.08790796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.58025713" y3="-4.93085292" z3="9.01380049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.21724063" y3="-5.46938582" z3="7.34709857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.4657513" y3="-3.73323492" z3="7.69884669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.5414909" y3="-4.48997694" z3="8.35311057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.01979043" y3="-4.25187941" z3="7.41111044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.10332306" y3="-5.43027432" z3="8.74159004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.23786018" y3="-3.36578267" z3="9.34595745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="0.85549774" y3="-3.2395103" z3="9.43028019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.64706541" y3="-3.62031344" z3="10.34171785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.24440027" y3="-1.44992099" z3="7.92920754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.71384027" y3="0.33132847" z3="6.22620217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.34967493" y3="0.16365882" z3="5.97308559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.83894393" y3="1.42906602" z3="6.31728303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.58457808" y3="-0.18175617" z3="5.06545082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.33030815" y3="0.36943639" z3="4.13575588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.6484292" y3="0.04858361" z3="5.27999281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.44887018" y3="-1.68261303" z3="4.81482163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.71860318" y3="-2.2180416" z3="5.7436021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38522163" y3="-1.92769579" z3="4.63303015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-2.30596908" y3="-2.20993758" z3="3.66532501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.02225918" y3="-1.70085923" z3="2.72338461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-3.36484893" y3="-1.94208825" z3="3.84803092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.19183934" y3="-3.72230134" z3="3.48129792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.49978837" y3="-4.25309436" z3="4.40043732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.82270427" y3="-4.08702772" z3="2.64994839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.14768551" y3="-4.01579327" z3="3.26926792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.85130992" y3="-1.83502594" z3="7.51709693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.98821252" y3="-0.31804971" z3="7.54894381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.01856903" y3="-0.27694258" z3="7.92397056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-0.84709409" y3="-2.15661606" z3="8.98606457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.06848001" y3="3.09774656" z3="10.59653065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-3.08945573" y3="3.51914683" z3="10.66138109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.51837387" y3="3.60687397" z3="9.79006166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.55569585" y3="3.31087977" z3="11.55429381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.10103141" y3="1.59527585" z3="10.31634147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.67251903" y3="1.08478212" z3="11.1156438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.64862508" y3="1.41101577" z3="9.37495872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.71990488" y3="0.948735" z3="10.20132593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.79558711" y3="-0.14705565" z3="10.28859715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.08396722" y3="1.29512605" z3="11.04659415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.0358653" y3="1.28684379" z3="8.91601497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-0.09296724" y3="2.36599335" z3="8.33922629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.9742746" y3="0.69111286" z3="8.78778323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" 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 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.0334,-4.6702,8.0879;-2.5803,-4.9309,9.0138;-2.2172,-5.4694,7.3471;-2.4658,-3.7332,7.6988;-.5415,-4.49,8.3531;-.0198,-4.2519,7.4111;-.1033,-5.4303,8.7416;-.2379,-3.3658,9.346;.8555,-3.2395,9.4303;-.6471,-3.6203,10.3417;-.2444,-1.4499,7.9292;-.7138,.3313,6.2262;.3497,.1637,5.9731;-.8389,1.4291,6.3173;-1.5846,-.1818,5.0655;-1.3303,.3694,4.1358;-2.6484,.0486,5.28;-1.4489,-1.6826,4.8148;-1.7186,-2.218,5.7436;-.3852,-1.9277,4.633;-2.306,-2.2099,3.6653;-2.0223,-1.7009,2.7234;-3.3648,-1.9421,3.848;-2.1918,-3.7223,3.4813;-2.4998,-4.2531,4.4004;-2.8227,-4.087,2.6499;-1.1477,-4.0158,3.2693;.8513,-1.835,7.5171;-.9882,-.318,7.5489;-2.0186,-.2769,7.924;-.8471,-2.1566,8.9861;-2.0685,3.0977,10.5965;-3.0895,3.5191,10.6614;-1.5184,3.6069,9.7901;-1.5557,3.3109,11.5543;-2.101,1.5953,10.3163;-2.6725,1.0848,11.1156;-2.6486,1.411,9.375;-.7199,.9487,10.2013;-.7956,-.1471,10.2886;-.084,1.2951,11.0466;.0359,1.2868,8.916;-.093,2.366,8.3392;.9743,.6911,8.7878;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.606967370407</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">0.001143268868 0.000155846752 0.024490232575 0.008708310209</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">-0.005470924 -0.000033222 0.000059993 0.000145890 0.000201154 0.000244700 0.000402248 0.000813140 0.000975520 0.001166713 0.001581554 0.001795469 0.002447864 0.003098640 0.003531862 0.003834474 0.004493213 0.005886545 0.007198212 0.008781328 0.010838012 0.011875506 0.013466787 0.015841954 0.016152215 0.020466142 0.024548493 0.026547111 0.027695905 0.031026911 0.032251407 0.033678190 0.035539854 0.040265949 0.041253374 0.044333008 0.046103158 0.046726119 0.048998142 0.050609176 0.050892178 0.051390961 0.055332719 0.058862062 0.059654931 0.062776602 0.064834344 0.066593422 0.070380962 0.071894865 0.073553766 0.075480907 0.077785553 0.079563165 0.081433512 0.083734015 0.085788211 0.099537589 0.100310333 0.103195252 0.105349565 0.109280751 0.110318278 0.113534685 0.115247286 0.116046014 0.131142521 0.135468433 0.137402989 0.138583617 0.149898331 0.157160302 0.165644130 0.167670227 0.169174455 0.178426826 0.185396218 0.190394881 0.195932205 0.203110945 0.209357807 0.213904184 0.231215856 0.246893117 0.258595554 0.280331698 0.308240027 0.335666306 0.371654928 0.420310136 0.429980553 0.479328458 0.497979777 0.541289328 0.581414862 0.607060697 0.632055421 0.649404800 0.743318196 0.746590206 0.749301002 0.758671444 0.770749456 0.773981254 0.775673989 0.784563545 0.796668917 0.800089678 0.806681354 0.807649357 0.814130430 0.822589377 0.848008411 0.852950540 0.853462493 0.863011770 0.886653969 0.896674558 0.899573025 0.903897596 0.905099988 0.921089394 0.937580148 0.969906483 1.441358222 1.562733199</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="-2.03341044" y3="-4.66547555" z3="8.09833912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.58160879" y3="-4.92463791" z3="9.02383851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.21739424" y3="-5.46491069" z3="7.35787469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.4639118" y3="-3.72816847" z3="7.70821054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.54158112" y3="-4.48674202" z3="8.36503708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.01852515" y3="-4.25099821" z3="7.42321298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.10482337" y3="-5.42659382" z3="8.75613343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.2385294" y3="-3.36034636" z3="9.3555493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="0.85476175" y3="-3.23222882" z3="9.43852578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.64623681" y3="-3.6135692" z3="10.35224537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.25262626" y3="-1.45023208" z3="7.93111358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.72696602" y3="0.32566249" z3="6.22360381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.33782987" y3="0.16186573" z3="5.97353205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.85600826" y3="1.42300753" z3="6.31466747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.59218488" y3="-0.18839456" z3="5.05932991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.33891464" y3="0.36768778" z3="4.13235703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.65770736" y3="0.03537049" z3="5.27243373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.4480379" y3="-1.68753497" z3="4.80284488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.71480849" y3="-2.22820583" z3="5.72948765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38306845" y3="-1.92610007" z3="4.61983942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-2.30245358" y3="-2.21370439" z3="3.65068941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.02033731" y3="-1.69928624" z3="2.71113371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-3.3624499" y3="-1.95070309" z3="3.83403436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.18286986" y3="-3.7247801" z3="3.45948639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.48922999" y3="-4.26114645" z3="4.37594708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.81242338" y3="-4.08752728" z3="2.62624431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.13773329" y3="-4.01375642" z3="3.24604759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.84489081" y3="-1.83239571" z3="7.52021804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.00254305" y3="-0.32589073" z3="7.54471731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03116543" y3="-0.28233899" z3="7.92353625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-0.85012275" y3="-2.1530287" z3="8.99402784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.05647924" y3="3.10137697" z3="10.61231268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-3.07531059" y3="3.52740723" z3="10.68025991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.50468704" y3="3.61321254" z3="9.80872687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.54223909" y3="3.30597967" z3="11.57120442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.09644775" y3="1.60083773" z3="10.32275548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.66967539" y3="1.08810473" z3="11.11927217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.64544542" y3="1.42495009" z3="9.38056477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.71843186" y3="0.94863653" z3="10.20260204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.7980136" y3="-0.14706093" z3="10.28657077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.07840306" y3="1.28943841" z3="11.04683292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.03459443" y3="1.28757579" z3="8.91647455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-0.09596142" y3="2.36616671" z3="8.33988358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.96832775" y3="0.68786449" z3="8.78065405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" 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 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.0334,-4.6655,8.0983;-2.5816,-4.9246,9.0238;-2.2174,-5.4649,7.3579;-2.4639,-3.7282,7.7082;-.5416,-4.4867,8.365;-.0185,-4.251,7.4232;-.1048,-5.4266,8.7561;-.2385,-3.3603,9.3555;.8548,-3.2322,9.4385;-.6462,-3.6136,10.3522;-.2526,-1.4502,7.9311;-.727,.3257,6.2236;.3378,.1619,5.9735;-.856,1.423,6.3147;-1.5922,-.1884,5.0593;-1.3389,.3677,4.1324;-2.6577,.0354,5.2724;-1.448,-1.6875,4.8028;-1.7148,-2.2282,5.7295;-.3831,-1.9261,4.6198;-2.3025,-2.2137,3.6507;-2.0203,-1.6993,2.7111;-3.3624,-1.9507,3.834;-2.1829,-3.7248,3.4595;-2.4892,-4.2611,4.3759;-2.8124,-4.0875,2.6262;-1.1377,-4.0138,3.246;.8449,-1.8324,7.5202;-1.0025,-.3259,7.5447;-2.0312,-.2823,7.9235;-.8501,-2.153,8.994;-2.0565,3.1014,10.6123;-3.0753,3.5274,10.6803;-1.5047,3.6132,9.8087;-1.5422,3.306,11.5712;-2.0964,1.6008,10.3228;-2.6697,1.0881,11.1193;-2.6454,1.425,9.3806;-.7184,.9486,10.2026;-.798,-.1471,10.2866;-.0784,1.2894,11.0468;.0346,1.2876,8.9165;-.096,2.3662,8.3399;.9683,.6879,8.7807;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.606980424920</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">0.000659230054 0.000082313295 0.023994496836 0.008695893948</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">-0.005763523 0.000053414 0.000142245 0.000155791 0.000201628 0.000245450 0.000441783 0.000899268 0.000992893 0.001177708 0.001595272 0.001801831 0.002462905 0.003099434 0.003531737 0.003834512 0.004499075 0.005894355 0.007203487 0.008798401 0.010838006 0.011883075 0.013479756 0.015843008 0.016152401 0.020466710 0.024548511 0.026548646 0.027696682 0.031026936 0.032252129 0.033678873 0.035546178 0.040268588 0.041255097 0.044342625 0.046103689 0.046726194 0.048998027 0.050609397 0.050892210 0.051391613 0.055334242 0.058862163 0.059656324 0.062776466 0.064834752 0.066593833 0.070382114 0.071901711 0.073553968 0.075487579 0.077787054 0.079564741 0.081433478 0.083734291 0.085794585 0.099537622 0.100310359 0.103196807 0.105349616 0.109280652 0.110318470 0.113534700 0.115247308 0.116046046 0.131142522 0.135468742 0.137403949 0.138583934 0.149905480 0.157160311 0.165646049 0.167670210 0.169174525 0.178426800 0.185396324 0.190396735 0.195932486 0.203115459 0.209362320 0.213919828 0.231216282 0.246893746 0.258600938 0.280331622 0.308240215 0.335665864 0.371655699 0.420310156 0.429980434 0.479328771 0.497980287 0.541289337 0.581416084 0.607060632 0.632056884 0.649405003 0.743319074 0.746596203 0.749303695 0.758672274 0.770749838 0.773981902 0.775674100 0.784563654 0.796668933 0.800089724 0.806681423 0.807653369 0.814130399 0.822589395 0.848008317 0.852950807 0.853463631 0.863011727 0.886655947 0.896675526 0.899573896 0.903897960 0.905101808 0.921091498 0.937580254 0.969908207 1.441463164 1.562733200</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="-2.03677102" y3="-4.67114741" z3="8.10933786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.58421492" y3="-4.92545594" z3="9.03662161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.21900972" y3="-5.47590316" z3="7.3742305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.46949374" y3="-3.73740294" z3="7.71318747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.54535656" y3="-4.48729289" z3="8.37472785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.02296369" y3="-4.25550889" z3="7.43154723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.10629195" y3="-5.42385805" z3="8.77109475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.2451583" y3="-3.3548692" z3="9.35913325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="0.84774181" y3="-3.22302562" z3="9.44123656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.65193503" y3="-3.60393949" z3="10.35725511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.2632367" y3="-1.44921391" z3="7.9287132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.73855456" y3="0.32766847" z3="6.22236893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.32664007" y3="0.16738737" z3="5.97166542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.8710223" y3="1.42456434" z3="6.31278124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.60267449" y3="-0.19055488" z3="5.05953497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.35439888" y3="0.36811209" z3="4.13278552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.66917419" y3="0.02643382" z3="5.27473886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.44951784" y3="-1.68837301" z3="4.80030637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.71625381" y3="-2.23334145" z3="5.72448479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38267409" y3="-1.92042741" z3="4.62000047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-2.29705291" y3="-2.21539598" z3="3.64342029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.01716401" y3="-1.69261449" z3="2.70776236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-3.35974297" y3="-1.96260405" z3="3.82597647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.16382415" y3="-3.72418119" z3="3.44255088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.46742867" y3="-4.2695574" z3="4.35466681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.78842888" y3="-4.08677076" z3="2.60549306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.11567948" y3="-4.00247869" z3="3.22923175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.83287747" y3="-1.83248923" z3="7.51584643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.01101465" y3="-0.32221537" z3="7.54505177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03910679" y3="-0.27749214" z3="7.92542552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-0.86033302" y3="-2.1510746" z3="8.99156984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.04192492" y3="3.10319136" z3="10.62132653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-3.05810579" y3="3.53466319" z3="10.69554895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.49146854" y3="3.61329089" z3="9.81578245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.52141145" y3="3.3030259" z3="11.57780495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.09088693" y3="1.60349225" z3="10.32907932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.66166317" y3="1.09194374" z3="11.12803891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.6463852" y3="1.43196362" z3="9.38988022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.7161566" y3="0.94603829" z3="10.19934402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.79913761" y3="-0.14926042" z3="10.28480624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.06897815" y3="1.28516829" z3="11.03875854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.02877052" y3="1.28252378" z3="8.90737423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-0.10291729" y3="2.3627423" z3="8.33305574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.96312134" y3="0.68362617" z3="8.76882563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" 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 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.0368,-4.6711,8.1093;-2.5842,-4.9255,9.0366;-2.219,-5.4759,7.3742;-2.4695,-3.7374,7.7132;-.5454,-4.4873,8.3747;-.023,-4.2555,7.4315;-.1063,-5.4239,8.7711;-.2452,-3.3549,9.3591;.8477,-3.223,9.4412;-.6519,-3.6039,10.3573;-.2632,-1.4492,7.9287;-.7386,.3277,6.2224;.3266,.1674,5.9717;-.871,1.4246,6.3128;-1.6027,-.1906,5.0595;-1.3544,.3681,4.1328;-2.6692,.0264,5.2747;-1.4495,-1.6884,4.8003;-1.7163,-2.2333,5.7245;-.3827,-1.9204,4.62;-2.2971,-2.2154,3.6434;-2.0172,-1.6926,2.7078;-3.3597,-1.9626,3.826;-2.1638,-3.7242,3.4426;-2.4674,-4.2696,4.3547;-2.7884,-4.0868,2.6055;-1.1157,-4.0025,3.2292;.8329,-1.8325,7.5158;-1.011,-.3222,7.5451;-2.0391,-.2775,7.9254;-.8603,-2.1511,8.9916;-2.0419,3.1032,10.6213;-3.0581,3.5347,10.6955;-1.4915,3.6133,9.8158;-1.5214,3.303,11.5778;-2.0909,1.6035,10.3291;-2.6617,1.0919,11.128;-2.6464,1.432,9.3899;-.7162,.946,10.1993;-.7991,-.1493,10.2848;-.069,1.2852,11.0388;.0288,1.2825,8.9074;-.1029,2.3627,8.3331;.9631,.6836,8.7688;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.606991033790</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">0.000394583520 0.000068013721 0.025668932070 0.008694068471</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">-0.005763077 0.000054806 0.000134133 0.000146398 0.000201520 0.000247596 0.000438288 0.000899628 0.000992628 0.001178080 0.001595785 0.001801895 0.002463068 0.003100140 0.003533037 0.003834994 0.004500453 0.005896094 0.007203946 0.008795783 0.010838030 0.011883189 0.013478804 0.015842836 0.016152337 0.020466622 0.024548575 0.026548288 0.027696574 0.031027083 0.032252186 0.033678714 0.035546938 0.040268480 0.041254766 0.044341487 0.046103584 0.046726217 0.048997942 0.050609700 0.050892261 0.051391395 0.055335542 0.058862206 0.059655806 0.062776201 0.064834699 0.066593786 0.070382069 0.071901280 0.073553900 0.075487132 0.077786800 0.079564560 0.081433466 0.083734198 0.085794126 0.099537627 0.100310371 0.103196622 0.105349695 0.109280611 0.110318434 0.113534822 0.115247307 0.116046240 0.131142533 0.135468757 0.137403864 0.138583845 0.149904931 0.157160299 0.165645971 0.167670209 0.169174584 0.178426774 0.185396316 0.190396494 0.195932692 0.203115433 0.209362196 0.213917481 0.231215592 0.246894095 0.258599601 0.280331887 0.308240195 0.335666273 0.371656087 0.420310174 0.429980396 0.479329232 0.497980361 0.541289196 0.581416138 0.607060662 0.632056692 0.649404814 0.743318832 0.746595978 0.749303843 0.758672061 0.770749731 0.773981877 0.775674059 0.784563610 0.796668977 0.800089698 0.806681351 0.807653373 0.814130436 0.822589369 0.848008101 0.852950793 0.853463651 0.863011718 0.886655931 0.896675575 0.899573698 0.903897897 0.905101958 0.921091379 0.937580169 0.969907378 1.441460346 1.562733254</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="-2.0419338" y3="-4.67659512" z3="8.12127123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.58698795" y3="-4.92758422" z3="9.05087282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.22380679" y3="-5.48544511" z3="7.390497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.47758619" y3="-3.74575749" z3="7.72136669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.55040337" y3="-4.4880739" z3="8.38295208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.030347" y3="-4.2591269" z3="7.43779183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.1084453" y3="-5.42190578" z3="8.78261633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.25096122" y3="-3.35079966" z3="9.36195891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="0.84177339" y3="-3.21603339" z3="9.44144627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.65522234" y3="-3.59665601" z3="10.36193421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.27482655" y3="-1.44906667" z3="7.92609139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.75179686" y3="0.32964354" z3="6.22162645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.31418605" y3="0.17396904" z3="5.97108269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.88864353" y3="1.4259292" z3="6.31195297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.6129528" y3="-0.19245949" z3="5.05828507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.36773724" y3="0.36894592" z3="4.13228056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.68085185" y3="0.01776295" z3="5.2734512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.45041493" y3="-1.68886632" z3="4.79652854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7179773" y3="-2.237732" z3="5.71818221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38152" y3="-1.91442046" z3="4.62033879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-2.28974287" y3="-2.21751172" z3="3.63433962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.01024306" y3="-1.68856512" z3="2.70208743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-3.35502278" y3="-1.97361327" z3="3.81379227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.14407436" y3="-3.72423327" z3="3.42711363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.44669531" y3="-4.27620627" z3="4.33552511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.76275995" y3="-4.08781656" z3="2.58606482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.09301393" y3="-3.99327964" z3="3.21634611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.81933889" y3="-1.83407664" z3="7.50972871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.02148875" y3="-0.31980002" z3="7.54516691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.0484304" y3="-0.27331125" z3="7.92851906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-0.86970956" y3="-2.14990542" z3="8.9907114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.02818203" y3="3.1053075" z3="10.63092233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-3.04234254" y3="3.54018038" z3="10.71271819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.48139517" y3="3.61452924" z3="9.82222617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.5004665" y3="3.30203581" z3="11.58413036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.08406755" y3="1.60618225" z3="10.33695993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.65102826" y3="1.09536483" z3="11.13920577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.64640036" y3="1.437611" z3="9.40121614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.71213575" y3="0.94505666" z3="10.19692336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.79741345" y3="-0.14999685" z3="10.28309885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.0578152" y3="1.2825274" z3="11.0315424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.02393977" y3="1.28022488" z3="8.89928366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-0.11084139" y3="2.36088231" z3="8.32606997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.95808431" y3="0.68207293" z3="8.75615341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" 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 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.0419,-4.6766,8.1213;-2.587,-4.9276,9.0509;-2.2238,-5.4854,7.3905;-2.4776,-3.7458,7.7214;-.5504,-4.4881,8.383;-.0303,-4.2591,7.4378;-.1084,-5.4219,8.7826;-.251,-3.3508,9.362;.8418,-3.216,9.4414;-.6552,-3.5967,10.3619;-.2748,-1.4491,7.9261;-.7518,.3296,6.2216;.3142,.174,5.9711;-.8886,1.4259,6.312;-1.613,-.1925,5.0583;-1.3677,.3689,4.1323;-2.6809,.0178,5.2735;-1.4504,-1.6889,4.7965;-1.718,-2.2377,5.7182;-.3815,-1.9144,4.6203;-2.2897,-2.2175,3.6343;-2.0102,-1.6886,2.7021;-3.355,-1.9736,3.8138;-2.1441,-3.7242,3.4271;-2.4467,-4.2762,4.3355;-2.7628,-4.0878,2.5861;-1.093,-3.9933,3.2163;.8193,-1.8341,7.5097;-1.0215,-.3198,7.5452;-2.0484,-.2733,7.9285;-.8697,-2.1499,8.9907;-2.0282,3.1053,10.6309;-3.0423,3.5402,10.7127;-1.4814,3.6145,9.8222;-1.5005,3.302,11.5841;-2.0841,1.6062,10.337;-2.651,1.0954,11.1392;-2.6464,1.4376,9.4012;-.7121,.9451,10.1969;-.7974,-.15,10.2831;-.0578,1.2825,11.0315;.0239,1.2802,8.8993;-.1108,2.3609,8.3261;.9581,.6821,8.7562;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.606997213874</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">0.000127777432 0.000029063091 0.028594189348 0.008700505862</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003521748666 0.002347832444</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.005763890 0.000048525 0.000140610 0.000159296 0.000202398 0.000248464 0.000438375 0.000900160 0.000993250 0.001178029 0.001595572 0.001801945 0.002463082 0.003099757 0.003532675 0.003834878 0.004500227 0.005895958 0.007203678 0.008795487 0.010838038 0.011883199 0.013478743 0.015842781 0.016152348 0.020466483 0.024548356 0.026548520 0.027696616 0.031027007 0.032252180 0.033678692 0.035546845 0.040268438 0.041254762 0.044341614 0.046103606 0.046726219 0.048997858 0.050609490 0.050892044 0.051391221 0.055335743 0.058862231 0.059655530 0.062775772 0.064834476 0.066593771 0.070382219 0.071901427 0.073553946 0.075487415 0.077786753 0.079564548 0.081433449 0.083734196 0.085794315 0.099537614 0.100310377 0.103196774 0.105349771 0.109280431 0.110318416 0.113534791 0.115247298 0.116046199 0.131142536 0.135468833 0.137403975 0.138583740 0.149905008 0.157160276 0.165646247 0.167670087 0.169174558 0.178426905 0.185396342 0.190396728 0.195932771 0.203115728 0.209362655 0.213917015 0.231217179 0.246893950 0.258599190 0.280332604 0.308240277 0.335666714 0.371656293 0.420310177 0.429980658 0.479329229 0.497980310 0.541289798 0.581416268 0.607060704 0.632057215 0.649404764 0.743318818 0.746595950 0.749303934 0.758672001 0.770749681 0.773981884 0.775674131 0.784563644 0.796669320 0.800089773 0.806681387 0.807653790 0.814130538 0.822589363 0.848008035 0.852950911 0.853464131 0.863012043 0.886656373 0.896675972 0.899573810 0.903897930 0.905101973 0.921091874 0.937580549 0.969908103 1.441460318 1.562733382</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="-2.05275364" y3="-4.67474412" z3="8.12215287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.59530326" y3="-4.92709779" z3="9.05282388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.23590275" y3="-5.48289737" z3="7.3910158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.49013735" y3="-3.74386812" z3="7.72436657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.56069298" y3="-4.48549838" z3="8.38026996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.04298484" y3="-4.25590967" z3="7.43398564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.11728826" y3="-5.41921216" z3="8.77848117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.2594308" y3="-3.3485014" z3="9.35891053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="0.83342094" y3="-3.2138008" z3="9.43635997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.66186699" y3="-3.59443629" z3="10.35956755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.28529789" y3="-1.44630654" z3="7.92404044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.76499243" y3="0.33287863" z3="6.22077533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.30213803" y3="0.18345621" z3="5.97101013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.9083289" y3="1.42838421" z3="6.30990836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.62185707" y3="-0.19585399" z3="5.05721039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.38060303" y3="0.36757326" z3="4.13141813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.69147988" y3="0.00602948" z3="5.27204035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.44728336" y3="-1.69095475" z3="4.79506004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7114997" y3="-2.24253006" z3="5.71604066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37640502" y3="-1.90803042" z3="4.62001637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-2.28100012" y3="-2.22600574" z3="3.63182153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.00571853" y3="-1.69360628" z3="2.70028629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-3.34871674" y3="-1.99215902" z3="3.81064999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.12094091" y3="-3.73118357" z3="3.42348758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.41810112" y3="-4.28673733" z3="4.33152847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.73618808" y3="-4.10000261" z3="2.58224211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.06727976" y3="-3.98999723" z3="3.21249145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.8078723" y3="-1.83171275" z3="7.50537914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.03158367" y3="-0.31589617" z3="7.5453434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.05744122" y3="-0.26824166" z3="7.9314369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-0.87877013" y3="-2.14754706" z3="8.98894964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.01684836" y3="3.10654575" z3="10.64221873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-3.03027685" y3="3.54139924" z3="10.73296435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.47693427" y3="3.61617323" z3="9.82910195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.48099504" y3="3.30269372" z3="11.59102657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.07520863" y3="1.6076128" z3="10.34793431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.63533623" y3="1.0963884" z3="11.15475333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.64541654" y3="1.43946917" z3="9.41688228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.7044653" y3="0.94665498" z3="10.19594348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.78908278" y3="-0.14839527" z3="10.28249463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.04315404" y3="1.28377873" z3="11.02513593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.02059206" y3="1.28253109" z3="8.89218972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-0.11928983" y3="2.363642" z3="8.320828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.9544712" y3="0.685303" z3="8.74182896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" 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 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.0528,-4.6747,8.1222;-2.5953,-4.9271,9.0528;-2.2359,-5.4829,7.391;-2.4901,-3.7439,7.7244;-.5607,-4.4855,8.3803;-.043,-4.2559,7.434;-.1173,-5.4192,8.7785;-.2594,-3.3485,9.3589;.8334,-3.2138,9.4364;-.6619,-3.5944,10.3596;-.2853,-1.4463,7.924;-.765,.3329,6.2208;.3021,.1835,5.971;-.9083,1.4284,6.3099;-1.6219,-.1959,5.0572;-1.3806,.3676,4.1314;-2.6915,.006,5.272;-1.4473,-1.691,4.7951;-1.7115,-2.2425,5.716;-.3764,-1.908,4.62;-2.281,-2.226,3.6318;-2.0057,-1.6936,2.7003;-3.3487,-1.9922,3.8106;-2.1209,-3.7312,3.4235;-2.4181,-4.2867,4.3315;-2.7362,-4.1,2.5822;-1.0673,-3.99,3.2125;.8079,-1.8317,7.5054;-1.0316,-.3159,7.5453;-2.0574,-.2682,7.9314;-.8788,-2.1475,8.9889;-2.0168,3.1065,10.6422;-3.0303,3.5414,10.733;-1.4769,3.6162,9.8291;-1.481,3.3027,11.591;-2.0752,1.6076,10.3479;-2.6353,1.0964,11.1548;-2.6454,1.4395,9.4169;-.7045,.9467,10.1959;-.7891,-.1484,10.2825;-.0432,1.2838,11.0251;.0206,1.2825,8.8922;-.1193,2.3636,8.3208;.9545,.6853,8.7418;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.606998876480</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">0.000275763392 0.000055375054 0.005466772289 0.001633302988</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001631833715 0.001087889143</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.005764188 0.000065891 0.000135409 0.000151731 0.000202877 0.000252090 0.000438278 0.000901687 0.000993309 0.001178061 0.001596445 0.001801889 0.002463080 0.003100268 0.003532826 0.003834929 0.004500126 0.005896290 0.007203667 0.008795420 0.010837962 0.011883202 0.013478847 0.015842532 0.016152245 0.020466349 0.024548521 0.026548631 0.027696729 0.031027036 0.032252179 0.033678697 0.035546945 0.040268428 0.041254760 0.044341703 0.046103577 0.046726218 0.048998064 0.050609341 0.050891710 0.051390957 0.055335720 0.058862231 0.059655379 0.062775515 0.064833734 0.066593785 0.070382253 0.071901179 0.073553885 0.075487287 0.077786996 0.079564535 0.081433481 0.083734220 0.085794287 0.099537704 0.100310361 0.103196802 0.105349767 0.109280305 0.110318437 0.113534752 0.115247302 0.116046083 0.131142537 0.135468819 0.137403959 0.138583603 0.149904999 0.157160446 0.165646396 0.167670055 0.169174625 0.178426863 0.185396445 0.190396723 0.195932926 0.203115576 0.209362461 0.213916525 0.231218120 0.246893290 0.258599601 0.280332260 0.308240222 0.335666864 0.371656417 0.420310221 0.429980519 0.479329297 0.497981259 0.541289761 0.581416302 0.607060737 0.632057322 0.649404768 0.743318911 0.746595890 0.749304189 0.758672326 0.770749894 0.773981888 0.775676174 0.784563642 0.796669694 0.800089998 0.806681534 0.807653989 0.814130577 0.822589363 0.848008179 0.852950906 0.853464607 0.863012324 0.886656550 0.896676024 0.899573988 0.903897893 0.905102007 0.921093562 0.937580891 0.969908252 1.441460617 1.562733494</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="-2.05315449" y3="-4.67517946" z3="8.12594915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.59505614" y3="-4.92572631" z3="9.05751746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.23692237" y3="-5.48472021" z3="7.39645655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.49067147" y3="-3.74493786" z3="7.72674053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.56090271" y3="-4.4856413" z3="8.38267659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.04392039" y3="-4.25714345" z3="7.43571328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.11717473" y3="-5.41889744" z3="8.78165369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.25898698" y3="-3.34751733" z3="9.3598395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="0.83390285" y3="-3.21236534" z3="9.43615642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.66042052" y3="-3.59254197" z3="10.36112892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.28656677" y3="-1.44632535" z3="7.92346665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.7669108" y3="0.33290098" z3="6.22042254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.30020192" y3="0.18407326" z3="5.97062343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.91076843" y3="1.42824994" z3="6.30960551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.6233716" y3="-0.19610001" z3="5.05681457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.38209507" y3="0.36737039" z3="4.13106324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.69297109" y3="0.00546885" z3="5.27132075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.44832802" y3="-1.6909638" z3="4.79463758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.71423956" y3="-2.24278537" z3="5.71495756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37726054" y3="-1.90788732" z3="4.62155664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-2.27961466" y3="-2.22544305" z3="3.6293709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.00259852" y3="-1.69235297" z3="2.69878325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-3.34757697" y3="-1.99200017" z3="3.80620615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.11886149" y3="-3.73020589" z3="3.4200061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.41822411" y3="-4.28661048" z3="4.32673673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.73183211" y3="-4.0983514" z3="2.57677533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-1.06478916" y3="-3.98858361" z3="3.21143326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.80617963" y3="-1.83182434" z3="7.50393816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.03302236" y3="-0.31581434" z3="7.54515286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.05876469" y3="-0.26831969" z3="7.93147112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-0.87902418" y3="-2.14707719" z3="8.98920805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.01502537" y3="3.10623563" z3="10.64322401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-3.02804933" y3="3.54161609" z3="10.73497257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.47560746" y3="3.61569134" z3="9.82976101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.47817059" y3="3.30192036" z3="11.59150295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.07453505" y3="1.60735029" z3="10.34874569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.63413171" y3="1.09622233" z3="11.15596033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.64578934" y3="1.43972782" z3="9.41826837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.70434471" y3="0.94573331" z3="10.19533158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.78952674" y3="-0.14930169" z3="10.28184905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.04202969" y3="1.282416" z3="11.02385792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.01960662" y3="1.28149401" z3="8.8909194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-0.12032769" y3="2.36303473" z3="8.32021659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.95331479" y3="0.6844993" z3="8.74038086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" 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 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.0532,-4.6752,8.1259;-2.5951,-4.9257,9.0575;-2.2369,-5.4847,7.3965;-2.4907,-3.7449,7.7267;-.5609,-4.4856,8.3827;-.0439,-4.2571,7.4357;-.1172,-5.4189,8.7817;-.259,-3.3475,9.3598;.8339,-3.2124,9.4362;-.6604,-3.5925,10.3611;-.2866,-1.4463,7.9235;-.7669,.3329,6.2204;.3002,.1841,5.9706;-.9108,1.4282,6.3096;-1.6234,-.1961,5.0568;-1.3821,.3674,4.1311;-2.693,.0055,5.2713;-1.4483,-1.691,4.7946;-1.7142,-2.2428,5.715;-.3773,-1.9079,4.6216;-2.2796,-2.2254,3.6294;-2.0026,-1.6924,2.6988;-3.3476,-1.992,3.8062;-2.1189,-3.7302,3.42;-2.4182,-4.2866,4.3267;-2.7318,-4.0984,2.5768;-1.0648,-3.9886,3.2114;.8062,-1.8318,7.5039;-1.033,-.3158,7.5452;-2.0588,-.2683,7.9315;-.879,-2.1471,8.9892;-2.015,3.1062,10.6432;-3.028,3.5416,10.735;-1.4756,3.6157,9.8298;-1.4782,3.3019,11.5915;-2.0745,1.6074,10.3487;-2.6341,1.0962,11.156;-2.6458,1.4397,9.4183;-.7043,.9457,10.1953;-.7895,-.1493,10.2818;-.042,1.2824,11.0239;.0196,1.2815,8.8909;-.1203,2.363,8.3202;.9533,.6845,8.7404;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-774.606999105350</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">-122.94760167 20.60312274 30.94327076 35.47110654 38.67144639 53.35750641 64.19818357 71.85672925 83.55734195 105.81175050 109.10606681 129.73610260 140.44483308 161.62676533 175.10128705 220.35463502 235.35734349 238.52115395 252.87864526 259.91847221 286.55632066 301.27176477 322.91874473 373.23197364 380.46959248 409.42365802 420.79267729 450.83324686 516.59456396 534.73567518 645.20384154 692.89021074 744.37270480 752.05452174 783.63174856 789.35884900 802.55051714 815.62386388 829.77267206 848.60612070 879.79236250 886.40848789 905.74621815 925.45449989 937.50430008 952.21134721 964.12335208 996.69458524 1014.93961897 1019.79746993 1057.54414218 1077.91405255 1087.17050010 1109.79587287 1119.78854874 1121.17319976 1134.16344289 1138.27938050 1147.88000536 1186.92802012 1192.33836807 1202.07921732 1240.96776477 1251.08048006 1256.66326111 1304.43619651 1308.22678499 1311.42926697 1318.32016959 1323.30511458 1336.63638542 1361.51892609 1372.92822873 1378.99985456 1382.49574683 1396.97483458 1408.10471469 1414.94986544 1416.28335555 1417.59265740 1430.38501481 1432.32089358 1466.35009436 1469.31298980 1472.13067274 1477.07099225 1479.66483797 1481.97528864 1483.92235398 1488.15018376 1489.83134871 1490.80560356 1492.65773612 1501.00784378 1502.86322678 1507.29771241 1515.87156633 1720.89641115 1769.07382132 2912.71808668 2971.37834239 2981.45449762 3008.33052248 3009.07773159 3010.43679686 3017.17874301 3017.20349502 3021.70884846 3024.38812354 3027.91058239 3035.56740752 3035.75063270 3053.85012790 3073.72449762 3077.74895728 3092.15242340 3092.98922556 3093.03940937 3096.19075086 3102.90591116 3111.83121227 3118.42129594 3119.59234105 3136.96542527 3152.64581073 3156.50997020</array>
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                        <atom elementType="H" id="a37" x3="3.75824448" y3="-0.9809429" z3="2.08519893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="2.87156707" y3="0.52452228" z3="1.79350903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="3.16402802" y3="-0.66938153" z3="0.03108873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="2.3939823" y3="-1.44377373" z3="0.17665382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="4.0129043" y3="-1.15666076" z3="-0.49847745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="2.61391842" y3="0.40031208" z3="-0.91308653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="3.03779617" y3="1.55587633" z3="-0.91662872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="2.14045755" y3="-0.02630648" z3="-1.83216589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.5132,-2.6586,1.2593;-2.1303,-3.4259,1.9586;-3.6138,-2.6298,1.3542;-2.113,-1.6836,1.5839;-2.086,-2.9498,-.1765;-2.4974,-2.182,-.8528;-2.4881,-3.9276,-.5071;-.567,-2.9615,-.3609;-.3304,-3.0951,-1.4308;-.1232,-3.7978,.2113;-.0898,-.6453,-.6542;.0853,1.8553,-.5404;-.1074,1.7775,-1.6267;.9533,2.5358,-.4312;-1.1432,2.4913,.1332;-1.3113,3.507,-.2825;-.9345,2.6303,1.2138;-2.4219,1.669,-.0182;-2.2506,.6687,.4203;-2.6148,1.4892,-1.0928;-3.6536,2.2988,.6305;-3.8449,3.2925,.1801;-3.4457,2.4862,1.7019;-4.9061,1.4333,.5023;-4.7498,.4451,.9717;-5.7844,1.9031,.9822;-5.1547,1.2548,-.5596;-.5694,-.7588,-1.7837;.45,.4939,-.0304;.6597,.3981,1.0422;.0401,-1.801,.1366;4.975,.6299,1.3034;5.2825,1.005,2.2978;4.8636,1.4819,.615;5.7872,-.0194,.9234;3.6538,-.1355,1.3779;3.7582,-.9809,2.0852;2.8716,.5245,1.7935;3.164,-.6694,.0311;2.394,-1.4438,.1767;4.0129,-1.1567,-.4985;2.6139,.4003,-.9131;3.0378,1.5559,-.9166;2.1405,-.0263,-1.8322;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.51318309" y3="-2.65863046" z3="1.25928029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.13031125" y3="-3.42588206" z3="1.95855476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.61383535" y3="-2.62975626" z3="1.35423921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.11303342" y3="-1.68362398" z3="1.5839042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.08597906" y3="-2.94983625" z3="-0.17645818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.49743828" y3="-2.1820438" z3="-0.85278471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.4880551" y3="-3.92761381" z3="-0.50710935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.5670424" y3="-2.96150794" z3="-0.36090823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33039284" y3="-3.09513519" z3="-1.43078638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.12321868" y3="-3.79778214" z3="0.21130889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.08984355" y3="-0.64531902" z3="-0.65418063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="0.08526768" y3="1.85530503" z3="-0.54037639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.10735598" y3="1.77748419" z3="-1.62670916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.95327304" y3="2.53580105" z3="-0.4311527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.14323958" y3="2.49127934" z3="0.13316443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.31130237" y3="3.50701513" z3="-0.28248505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.93451664" y3="2.63027133" z3="1.21381328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-2.42190015" y3="1.66902646" z3="-0.01823603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.25060433" y3="0.66874307" z3="0.42027934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.61476066" y3="1.48922689" z3="-1.09279424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-3.65363991" y3="2.29875372" z3="0.63046477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-3.84485659" y3="3.29250272" z3="0.1801144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-3.44569259" y3="2.48624054" z3="1.70187337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-4.906089" y3="1.43334044" z3="0.50233387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-4.74977366" y3="0.4451196" z3="0.97174794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-5.78436097" y3="1.90308946" z3="0.98220514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-5.15467628" y3="1.25480888" z3="-0.55957998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.56941749" y3="-0.75880451" z3="-1.78371071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="0.44999359" y3="0.49389749" z3="-0.03037455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.65973699" y3="0.39812163" z3="1.04222955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="0.04008951" y3="-1.80101654" z3="0.1366065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="4.97497035" y3="0.62985865" z3="1.30337978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="5.28250501" y3="1.00495053" z3="2.29782436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="4.86355267" y3="1.48186547" z3="0.61496905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="5.78721699" y3="-0.01944162" z3="0.92337575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="3.65376297" y3="-0.13550269" z3="1.37787288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="3.75824448" y3="-0.9809429" z3="2.08519893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="2.87156707" y3="0.52452228" z3="1.79350903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="3.16402802" y3="-0.66938153" z3="0.03108873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="2.3939823" y3="-1.44377373" z3="0.17665382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="4.0129043" y3="-1.15666076" z3="-0.49847745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="2.61391842" y3="0.40031208" z3="-0.91308653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="3.03779617" y3="1.55587633" z3="-0.91662872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="2.14045755" y3="-0.02630648" z3="-1.83216589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.5132,-2.6586,1.2593;-2.1303,-3.4259,1.9586;-3.6138,-2.6298,1.3542;-2.113,-1.6836,1.5839;-2.086,-2.9498,-.1765;-2.4974,-2.182,-.8528;-2.4881,-3.9276,-.5071;-.567,-2.9615,-.3609;-.3304,-3.0951,-1.4308;-.1232,-3.7978,.2113;-.0898,-.6453,-.6542;.0853,1.8553,-.5404;-.1074,1.7775,-1.6267;.9533,2.5358,-.4312;-1.1432,2.4913,.1332;-1.3113,3.507,-.2825;-.9345,2.6303,1.2138;-2.4219,1.669,-.0182;-2.2506,.6687,.4203;-2.6148,1.4892,-1.0928;-3.6536,2.2988,.6305;-3.8449,3.2925,.1801;-3.4457,2.4862,1.7019;-4.9061,1.4333,.5023;-4.7498,.4451,.9717;-5.7844,1.9031,.9822;-5.1547,1.2548,-.5596;-.5694,-.7588,-1.7837;.45,.4939,-.0304;.6597,.3981,1.0422;.0401,-1.801,.1366;4.975,.6299,1.3034;5.2825,1.005,2.2978;4.8636,1.4819,.615;5.7872,-.0194,.9234;3.6538,-.1355,1.3779;3.7582,-.9809,2.0852;2.8716,.5245,1.7935;3.164,-.6694,.0311;2.394,-1.4438,.1767;4.0129,-1.1567,-.4985;2.6139,.4003,-.9131;3.0378,1.5559,-.9166;2.1405,-.0263,-1.8322;</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">-774.606999105350</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.393404499734</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-774.213594605616</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">0.411496721305</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.415273459582</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-774.191725645768</scalar>
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               <bondArray>
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                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
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                  <bond atomRefs2="a8 a10" order="S"/>
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                  <bond atomRefs2="a11 a28" order="S"/>
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                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
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                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
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                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
               </bondArray>
               <formula concise="C14H27O3">
                  <atomArray count="14 27 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.148</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
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</formula>
</molecule>
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            </module>
         </module>
      </module>
   </module>
</module>
